 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  18:20:04
 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  0.601-  17 1.09  29 1.16
   2  0.500  0.500  0.543-  15 1.09  35 1.16
   3  0.000  0.000  0.485-  16 1.09  30 1.16
   4  0.500  0.500  0.505-  19 1.09  27 1.16
   5  0.000  0.000  0.524-  13 1.09  28 1.16
   6  0.000  0.000  0.562-  23 1.09  25 1.16
   7  0.500  0.500  0.620-  22 1.09  36 1.16
   8  0.000  0.000  0.447-  20 1.09  32 1.16
   9  0.500  0.500  0.581-  14 1.09  26 1.16
  10  0.000  0.000  0.409-  18 1.09  34 1.16
  11  0.500  0.500  0.428-  21 1.09  33 1.16
  12  0.500  0.500  0.466-  24 1.09  31 1.16
  13  0.000  0.000  0.534-   5 1.09
  14  0.500  0.500  0.591-   9 1.09
  15  0.500  0.500  0.553-   2 1.09
  16  0.000  0.000  0.495-   3 1.09
  17  0.000  0.000  0.611-   1 1.09
  18  0.000  0.000  0.419-  10 1.09
  19  0.500  0.500  0.515-   4 1.09
  20  0.000  0.000  0.457-   8 1.09
  21  0.500  0.500  0.438-  11 1.09
  22  0.500  0.500  0.630-   7 1.09
  23  0.000  0.000  0.572-   6 1.09
  24  0.500  0.500  0.476-  12 1.09
  25  0.000  0.000  0.552-   6 1.16
  26  0.500  0.500  0.571-   9 1.16
  27  0.500  0.500  0.494-   4 1.16
  28  0.000  0.000  0.513-   5 1.16
  29  0.000  0.000  0.590-   1 1.16
  30  0.000  0.000  0.475-   3 1.16
  31  0.500  0.500  0.456-  12 1.16
  32  0.000  0.000  0.437-   8 1.16
  33  0.500  0.500  0.417-  11 1.16
  34  0.000  0.000  0.398-  10 1.16
  35  0.500  0.500  0.533-   2 1.16
  36  0.500  0.500  0.609-   7 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.7338033029
 B/A-ratio  =     0.4128530172
 C/A-ratio  =     5.5506165767
 COS(beta)  =    -0.0164420922
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   9.7338033029,   0.0000000000)
 A2 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -0.8883433852, -54.0213063620)


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 :    2113.1274

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-96.449689643 54.021306362     0.000000000  0.000000000  0.018511215

  length of vectors
     4.018630062  9.733803303110.547927042     0.248841019  0.210234001  0.018511215

  position of ions in fractional coordinates (direct lattice)
     0.000000000  1.000000000  0.600688481
     0.500000000  0.500000000  0.543072434
     0.000000000  1.000000000  0.485456388
     0.500000000  0.500000000  0.504661737
     0.000000000  1.000000000  0.523867085
     0.000000000  1.000000000  0.562277783
     0.500000000  0.500000000  0.619893830
     0.000000000  1.000000000  0.447045690
     0.500000000  0.500000000  0.581483132
     0.000000000  1.000000000  0.408634992
     0.500000000  0.500000000  0.427840341
     0.500000000  0.500000000  0.466251039
     0.000000000  1.000000000  0.533748961
     0.500000000  0.500000000  0.591365008
     0.500000000  0.500000000  0.552954310
     0.000000000  1.000000000  0.495338263
     0.000000000  1.000000000  0.610570357
     0.000000000  1.000000000  0.418516868
     0.500000000  0.500000000  0.514543612
     0.000000000  1.000000000  0.456927566
     0.500000000  0.500000000  0.437722217
     0.500000000  0.500000000  0.629775706
     0.000000000  1.000000000  0.572159659
     0.500000000  0.500000000  0.476132915
     0.000000000  1.000000000  0.551785296
     0.500000000  0.500000000  0.570990645
     0.500000000  0.500000000  0.494169249
     0.000000000  1.000000000  0.513374598
     0.000000000  1.000000000  0.590195994
     0.000000000  1.000000000  0.474963900
     0.500000000  0.500000000  0.455758551
     0.000000000  1.000000000  0.436553202
     0.500000000  0.500000000  0.417347853
     0.000000000  1.000000000  0.398142504
     0.500000000  0.500000000  0.532579947
     0.500000000  0.500000000  0.609401343

  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)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.020546953  0.036684549     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.018511215     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.018511215

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     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=  25242
   dimension x,y,z NGX =    40 NGY =   96 NGZ = 1120
   dimension x,y,z NGXF=    80 NGYF=  192 NGZF= 2240
   support grid    NGXF=    80 NGYF=  192 NGZF= 2240
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.40, 16.84 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 32.79, 33.69 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 23.81270.41*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     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.               =      58.70       396.11
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.629255  1.189120  5.387388  0.395962
  Thomas-Fermi vector in A             =   1.691481
 
 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 :     2113.13
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-96.449689643 54.021306362     0.000000000  0.000000000  0.018511215

  length of vectors
     4.018630062  9.733803303110.547927042     0.248841019  0.210234001  0.018511215


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1950.79
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-89.040289858 49.871314203     0.000000000  0.000000000  0.020051607

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.02054695  0.03668455       0.080
   0.04976820  0.02054695  0.03668455       0.160
   0.09953641  0.02054695  0.03668455       0.160
   0.00000000  0.04109391  0.07336910       0.080
   0.04976820  0.04109391  0.07336910       0.160
   0.09953641  0.04109391  0.07336910       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000 -0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.60068848
   0.50000000  0.50000000  0.54307243
   0.00000000  0.00000000  0.48545639
   0.50000000  0.50000000  0.50466174
   0.00000000  0.00000000  0.52386709
   0.00000000  0.00000000  0.56227778
   0.50000000  0.50000000  0.61989383
   0.00000000  0.00000000  0.44704569
   0.50000000  0.50000000  0.58148313
   0.00000000  0.00000000  0.40863499
   0.50000000  0.50000000  0.42784034
   0.50000000  0.50000000  0.46625104
   0.00000000  0.00000000  0.53374896
   0.50000000  0.50000000  0.59136501
   0.50000000  0.50000000  0.55295431
   0.00000000  0.00000000  0.49533826
   0.00000000  0.00000000  0.61057036
   0.00000000  0.00000000  0.41851687
   0.50000000  0.50000000  0.51454361
   0.00000000  0.00000000  0.45692757
   0.50000000  0.50000000  0.43772222
   0.50000000  0.50000000  0.62977571
   0.00000000  0.00000000  0.57215966
   0.50000000  0.50000000  0.47613291
   0.00000000  0.00000000  0.55178530
   0.50000000  0.50000000  0.57099064
   0.50000000  0.50000000  0.49416925
   0.00000000  0.00000000  0.51337460
   0.00000000  0.00000000  0.59019599
   0.00000000  0.00000000  0.47496390
   0.50000000  0.50000000  0.45575855
   0.00000000  0.00000000  0.43655320
   0.50000000  0.50000000  0.41734785
   0.00000000  0.00000000  0.39814250
   0.50000000  0.50000000  0.53257995
   0.50000000  0.50000000  0.60940134
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-57.93621760 32.44997648
   2.00931503-47.51226611 29.33748236
   0.00000000-46.82211792 26.22498824
   2.00931503-43.80756621 27.26248628
   0.00000000-50.52681781 28.29998432
   0.00000000-54.23151770 30.37498040
   2.00931503-54.92166589 33.48747452
   0.00000000-43.11741802 24.14999216
   2.00931503-51.21696600 31.41247844
   0.00000000-39.41271813 22.07499608
   2.00931503-36.39816643 23.11249412
   2.00931503-40.10286632 25.18749020
   0.00000000-51.47992167 28.83381616
   2.00931503-52.17006986 31.94631028
   2.00931503-48.46536997 29.87131420
   0.00000000-47.77522178 26.75882008
   0.00000000-58.88932146 32.98380832
   0.00000000-40.36582199 22.60882792
   2.00931503-44.76067007 27.79631812
   0.00000000-44.07052189 24.68382400
   2.00931503-37.35127029 23.64632596
   2.00931503-55.87476975 34.02130636
   0.00000000-55.18462157 30.90881224
   2.00931503-41.05597018 25.72132204
   0.00000000-53.21952054 29.80816252
   2.00931503-50.20496884 30.84566056
   2.00931503-42.79556905 26.69566840
   0.00000000-49.51482065 27.73316644
   0.00000000-56.92422044 31.88315860
   0.00000000-45.81012076 25.65817036
   2.00931503-39.09086916 24.62067232
   0.00000000-42.10542086 23.58317428
   2.00931503-35.38616927 22.54567624
   0.00000000-38.40072097 21.50817820
   2.00931503-46.50026894 28.77066448
   2.00931503-53.90966873 32.92065664
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  129459
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  129540
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  129626
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  129470
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  129462
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  129639
 k-point   7 :   0.0000 0.4000-0.0000  plane waves:  129563
 k-point   8 :   0.2000 0.4000-0.0000  plane waves:  129460
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  129632

 maximum and minimum number of plane-waves per node :     32494    32233

 maximum number of plane-waves:    129639
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   23   IZMAX=  270
   IXMIN=  -10   IYMIN=  -24   IZMIN= -270


 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   482635. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      74769. kBytes
   fftplans  :     103452. kBytes
   grid      :     180741. kBytes
   one-center:         27. kBytes
   wavefun   :      93646. kBytes
 
     INWAV:  cpu time      4.6003: real time      4.6265
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 47   NGZ =541
  (NGX  = 80   NGY  =192   NGZ  =***)
  gives a total of 483113 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         1758 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.138
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 2x20

    FEWALD:  cpu time      0.0019: real time      0.0019


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




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


    POTLOK:  cpu time      1.5697: real time      1.5795
    SETDIJ:  cpu time      0.0140: real time      0.0142
     EDDAV:  cpu time     38.0205: real time     38.3369
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      3.0488: real time      3.0694
    MIXING:  cpu time      0.0525: real time      0.0529
    --------------------------------------------
      LOOP:  cpu time     42.7071: real time     43.0547

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.6363016E+02  (-0.3824091E+03)
 number of electron     120.0000001 magnetization 
 augmentation part        2.5699731 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.001142      0.000639 electrons x Angstroem
 Tr[quadrupol]     -1535.314310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.014874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73785E+01    rms(broyden)= 0.73785E+01
  rms(prec ) = 0.76106E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.32486834
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90027.35337884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       405.77954370
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00114590
  eigenvalues    EBANDS =     -1549.71760582
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        63.63015922 eV

  energy without entropy =       63.63130512  energy(sigma->0) =       63.63073217


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




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


    POTLOK:  cpu time      1.5786: real time      1.5884
    SETDIJ:  cpu time      0.0179: real time      0.0180
     EDDAV:  cpu time     45.7908: real time     46.2396
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9912: real time      3.0111
    MIXING:  cpu time      0.0521: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     50.4312: real time     50.9101

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.2921883E+03  (-0.4368825E+03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5316009 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.802656     -0.449566 electrons x Angstroem
 Tr[quadrupol]     -1485.350127

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.063822 eV
 added-field ion interaction         10.457378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42439E+01    rms(broyden)= 0.42438E+01
  rms(prec ) = 0.45758E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.73329910
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -89862.35758481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       399.54760931
  PAW double counting   =      8250.55809185    -8272.13576133
  entropy T*S    EENTRO =        -0.00180923
  eigenvalues    EBANDS =     -2010.73110987
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -228.55817503 eV

  energy without entropy =     -228.55636580  energy(sigma->0) =     -228.55727042


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




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


    POTLOK:  cpu time      1.5667: real time      1.5756
    SETDIJ:  cpu time      0.0159: real time      0.0159
     EDDAV:  cpu time     40.2609: real time     40.6081
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      3.0304: real time      3.0530
    MIXING:  cpu time      0.0525: real time      0.0529
    --------------------------------------------
      LOOP:  cpu time     44.9276: real time     45.3066

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.2256974E+02  (-0.1361813E+03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.9486528 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.043658     -0.584551 electrons x Angstroem
 Tr[quadrupol]     -1470.928405

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107902 eV
 added-field ion interaction         13.597258 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32491E+01    rms(broyden)= 0.32490E+01
  rms(prec ) = 0.33059E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6682
  0.6682  0.6682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82909888
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -89877.16250535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       403.60637161
  PAW double counting   =      9074.01984554    -9096.73216229
  entropy T*S    EENTRO =        -0.00163061
  eigenvalues    EBANDS =     -2024.51601971
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -251.12791199 eV

  energy without entropy =     -251.12628138  energy(sigma->0) =     -251.12709669


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




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


    POTLOK:  cpu time      1.5711: real time      1.5811
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time     38.2351: real time     38.5500
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9648: real time      2.9899
    MIXING:  cpu time      0.0533: real time      0.0537
    --------------------------------------------
      LOOP:  cpu time     42.8391: real time     43.1896

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.5973718E+01  (-0.2682222E+02)
 number of electron     120.0000000 magnetization 
 augmentation part        4.0096262 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.977276     -0.547371 electrons x Angstroem
 Tr[quadrupol]     -1472.268546

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094612 eV
 added-field ion interaction         12.732405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23556E+01    rms(broyden)= 0.23555E+01
  rms(prec ) = 0.23876E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7291
  0.6876  0.7498  0.7498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.97753558
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -89970.77827323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       409.51857411
  PAW double counting   =      9230.83796362    -9254.33956372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1941.14695625
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -257.10162994 eV

  energy without entropy =     -257.10162994  energy(sigma->0) =     -257.10162994


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




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


    POTLOK:  cpu time      1.5747: real time      1.5842
    SETDIJ:  cpu time      0.0171: real time      0.0171
     EDDAV:  cpu time     39.1515: real time     39.4911
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9885: real time      3.0078
    MIXING:  cpu time      0.0535: real time      0.0537
    --------------------------------------------
      LOOP:  cpu time     43.7856: real time     44.1542

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.6997758E+01  (-0.2005252E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.8718468 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.973452     -0.545229 electrons x Angstroem
 Tr[quadrupol]     -1474.935037

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093873 eV
 added-field ion interaction         12.682581 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17391E+01    rms(broyden)= 0.17391E+01
  rms(prec ) = 0.17649E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9303
  1.1482  1.1482  0.7124  0.7124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.92845123
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90053.42034444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       414.36318958
  PAW double counting   =      9486.97453245    -9511.06927386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1855.70951714
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -250.10387224 eV

  energy without entropy =     -250.10387224  energy(sigma->0) =     -250.10387224


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




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


    POTLOK:  cpu time      1.5898: real time      1.5977
    SETDIJ:  cpu time      0.0155: real time      0.0155
     EDDAV:  cpu time     40.2212: real time     40.5549
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9648: real time      2.9879
    MIXING:  cpu time      0.0551: real time      0.0555
    --------------------------------------------
      LOOP:  cpu time     44.8467: real time     45.2120

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.6799908E+01  (-0.2223690E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.6245457 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.935145     -0.523773 electrons x Angstroem
 Tr[quadrupol]     -1480.956372

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086630 eV
 added-field ion interaction         12.183503 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88740E+00    rms(broyden)= 0.88740E+00
  rms(prec ) = 0.90976E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0151
  1.3396  1.3396  0.8392  0.8392  0.7178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.43661602
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90205.14998003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.16814753
  PAW double counting   =     10035.31435266   -10060.34956876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1704.55262209
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -243.30396471 eV

  energy without entropy =     -243.30396471  energy(sigma->0) =     -243.30396471


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




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


    POTLOK:  cpu time      1.5963: real time      1.6067
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time     37.7528: real time     38.1084
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.9954: real time      3.0175
    MIXING:  cpu time      0.0552: real time      0.0556
    --------------------------------------------
      LOOP:  cpu time     42.4149: real time     42.8034

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1992177E+01  (-0.7257950E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5105393 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.896421     -0.502084 electrons x Angstroem
 Tr[quadrupol]     -1484.575896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.079604 eV
 added-field ion interaction         11.678991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55748E+00    rms(broyden)= 0.55748E+00
  rms(prec ) = 0.58082E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0833
  1.5085  1.5085  0.9776  0.9776  0.7638  0.7638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.93912929
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90268.46849884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.68013817
  PAW double counting   =     10501.15670780   -10526.38406286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1642.06429120
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.31178770 eV

  energy without entropy =     -241.31178770  energy(sigma->0) =     -241.31178770


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




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


    POTLOK:  cpu time      1.5978: real time      1.6061
    SETDIJ:  cpu time      0.0171: real time      0.0171
     EDDAV:  cpu time     38.6534: real time     38.9623
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9624: real time      2.9863
    MIXING:  cpu time      0.0571: real time      0.0575
    --------------------------------------------
      LOOP:  cpu time     43.2881: real time     43.6298

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1427173E+01  (-0.4388480E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5538433 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.888861     -0.497850 electrons x Angstroem
 Tr[quadrupol]     -1485.558366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078267 eV
 added-field ion interaction         11.580498 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23418E+00    rms(broyden)= 0.23418E+00
  rms(prec ) = 0.26686E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0982
  1.5080  1.5080  1.0942  1.0942  0.8727  0.8727  0.7374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.84197340
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90260.55350083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.98525636
  PAW double counting   =     10654.59970043   -10679.58872905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1647.99840451
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.88461425 eV

  energy without entropy =     -239.88461425  energy(sigma->0) =     -239.88461425


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




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


    POTLOK:  cpu time      1.5970: real time      1.6075
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time     40.4050: real time     40.7720
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.9874: real time      3.0064
    MIXING:  cpu time      0.0571: real time      0.0574
    --------------------------------------------
      LOOP:  cpu time     45.0653: real time     45.4620

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.4515792E+00  (-0.5621813E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5507575 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.905512     -0.507175 electrons x Angstroem
 Tr[quadrupol]     -1486.939575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.081227 eV
 added-field ion interaction         11.797427 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16843E+00    rms(broyden)= 0.16843E+00
  rms(prec ) = 0.20616E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1694
  1.7416  1.7416  1.2586  1.2586  0.9000  0.9000  0.7774  0.7774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.05594246
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90277.28374414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.85063476
  PAW double counting   =     10767.74959606   -10792.76526311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1631.86929101
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.43303504 eV

  energy without entropy =     -239.43303504  energy(sigma->0) =     -239.43303504


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




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


    POTLOK:  cpu time      1.5932: real time      1.6020
    SETDIJ:  cpu time      0.0149: real time      0.0151
     EDDAV:  cpu time     37.3123: real time     37.6232
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9607: real time      2.9817
    MIXING:  cpu time      0.0610: real time      0.0614
    --------------------------------------------
      LOOP:  cpu time     41.9425: real time     42.2837

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.4252746E+00  (-0.3599874E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5273417 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.951397     -0.532876 electrons x Angstroem
 Tr[quadrupol]     -1488.348658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089668 eV
 added-field ion interaction         12.395249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12358E+00    rms(broyden)= 0.12358E+00
  rms(prec ) = 0.16433E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1925
  2.0250  2.0250  1.2056  1.2056  0.9417  0.9417  0.8027  0.8027  0.7825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.64532469
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90288.50796845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.30161329
  PAW double counting   =     10785.77564064   -10810.81063785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1621.24082271
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.00776044 eV

  energy without entropy =     -239.00776044  energy(sigma->0) =     -239.00776044


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




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


    POTLOK:  cpu time      1.6006: real time      1.6117
    SETDIJ:  cpu time      0.0170: real time      0.0170
     EDDAV:  cpu time     41.3258: real time     41.7027
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9892: real time      3.0122
    MIXING:  cpu time      0.0614: real time      0.0618
    --------------------------------------------
      LOOP:  cpu time     45.9945: real time     46.4058

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.3554650E+00  (-0.2310348E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5327682 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.988815     -0.553834 electrons x Angstroem
 Tr[quadrupol]     -1489.510709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096859 eV
 added-field ion interaction         12.882748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72631E-01    rms(broyden)= 0.72631E-01
  rms(prec ) = 0.12372E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1982
  2.2180  2.2180  1.2229  1.2229  0.9411  0.9411  0.8094  0.8094  0.7998  0.7998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.12563096
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90291.14145475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.24712318
  PAW double counting   =     10808.40769500   -10833.38081037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1618.73956938
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.65229541 eV

  energy without entropy =     -238.65229541  energy(sigma->0) =     -238.65229541


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




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


    POTLOK:  cpu time      1.5935: real time      1.6038
    SETDIJ:  cpu time      0.0169: real time      0.0169
     EDDAV:  cpu time     35.9974: real time     36.2853
       DOS:  cpu time      0.0004: real time      0.0006
    CHARGE:  cpu time      2.9599: real time      2.9812
    MIXING:  cpu time      0.0636: real time      0.0645
    --------------------------------------------
      LOOP:  cpu time     40.6318: real time     40.9523

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2564020E+00  (-0.1437367E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5287571 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.037804     -0.581272 electrons x Angstroem
 Tr[quadrupol]     -1490.741800

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.106695 eV
 added-field ion interaction         13.520993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62582E-01    rms(broyden)= 0.62582E-01
  rms(prec ) = 0.11232E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2041
  2.4151  2.4151  1.2789  1.2789  0.9542  0.9542  0.8184  0.8184  0.7944  0.7944
  0.7232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75404128
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90296.88200883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.38080002
  PAW double counting   =     10810.40408770   -10835.36963410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1613.51226946
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.39589344 eV

  energy without entropy =     -238.39589344  energy(sigma->0) =     -238.39589344


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




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


    POTLOK:  cpu time      1.5919: real time      1.6018
    SETDIJ:  cpu time      0.0151: real time      0.0152
     EDDAV:  cpu time     39.8124: real time     40.1351
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9863: real time      3.0083
    MIXING:  cpu time      0.0642: real time      0.0646
    --------------------------------------------
      LOOP:  cpu time     44.4700: real time     44.8252

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.3044976E+00  (-0.7537982E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5257065 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.114054     -0.623980 electrons x Angstroem
 Tr[quadrupol]     -1492.439068

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122949 eV
 added-field ion interaction         14.514413 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50688E-01    rms(broyden)= 0.50688E-01
  rms(prec ) = 0.99275E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3315
  2.9228  2.9228  1.3786  1.3786  1.1688  1.1688  0.9470  0.9470  0.8218  0.8218
  0.7503  0.7503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.73120730
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90301.88552939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.38245708
  PAW double counting   =     10801.12194887   -10826.06510850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1609.20546110
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.09139579 eV

  energy without entropy =     -238.09139579  energy(sigma->0) =     -238.09139579


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




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


    POTLOK:  cpu time      1.5859: real time      1.5967
    SETDIJ:  cpu time      0.0162: real time      0.0163
     EDDAV:  cpu time     38.4636: real time     38.8062
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9548: real time      2.9758
    MIXING:  cpu time      0.0688: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time     43.0896: real time     43.4645

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.5182374E+00  (-0.2104314E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5170285 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.289130     -0.722040 electrons x Angstroem
 Tr[quadrupol]     -1496.322453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164629 eV
 added-field ion interaction         16.795387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43587E-01    rms(broyden)= 0.43587E-01
  rms(prec ) = 0.83136E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3685
  3.8403  2.6077  1.6857  1.1912  1.1912  1.3146  0.9411  0.9411  0.8616  0.7986
  0.7986  0.8092  0.8092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.97050159
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90314.49580153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.49862740
  PAW double counting   =     10792.52650706   -10817.43884647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1598.46323642
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.57315842 eV

  energy without entropy =     -237.57315842  energy(sigma->0) =     -237.57315842


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




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


    POTLOK:  cpu time      1.5858: real time      1.5940
    SETDIJ:  cpu time      0.0168: real time      0.0168
     EDDAV:  cpu time     36.0225: real time     36.3092
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9857: real time      3.0055
    MIXING:  cpu time      0.0693: real time      0.0697
    --------------------------------------------
      LOOP:  cpu time     40.6803: real time     40.9955

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2237590E+00  (-0.3419151E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5137397 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.411844     -0.790771 electrons x Angstroem
 Tr[quadrupol]     -1498.898084

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197463 eV
 added-field ion interaction         18.394160 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41015E-01    rms(broyden)= 0.41015E-01
  rms(prec ) = 0.72688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2894
  3.8770  2.6638  1.5164  1.5164  1.1870  1.1870  0.9404  0.9404  0.8485  0.8200
  0.8200  0.7955  0.7955  0.1442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.53644013
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90321.91986831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.53209892
  PAW double counting   =     10791.79947757   -10816.69633987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1592.43029784
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34939946 eV

  energy without entropy =     -237.34939946  energy(sigma->0) =     -237.34939946


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




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


    POTLOK:  cpu time      1.5841: real time      1.5929
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time     38.8787: real time     39.2002
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9737: real time      2.9924
    MIXING:  cpu time      0.0743: real time      0.0748
    --------------------------------------------
      LOOP:  cpu time     43.5300: real time     43.8795

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1403967E+00  (-0.7977566E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5072308 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.507423     -0.844305 electrons x Angstroem
 Tr[quadrupol]     -1500.829762

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.225103 eV
 added-field ion interaction         19.639412 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40480E-01    rms(broyden)= 0.40479E-01
  rms(prec ) = 0.60673E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3031
  4.2148  2.6963  1.5463  1.5463  1.1597  1.1597  0.9263  0.9263  0.9510  0.8384
  0.8384  0.7757  0.7757  0.5955  0.5955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.75405135
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.58126099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.44249975
  PAW double counting   =     10793.12084251   -10817.99984400
  entropy T*S    EENTRO =        -0.00168600
  eigenvalues    EBANDS =     -1589.77269529
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.20900272 eV

  energy without entropy =     -237.20731672  energy(sigma->0) =     -237.20815972


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




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


    POTLOK:  cpu time      1.5921: real time      1.6007
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time     37.1614: real time     37.4609
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0193: real time      3.0379
    MIXING:  cpu time      0.0754: real time      0.0758
    --------------------------------------------
      LOOP:  cpu time     41.8681: real time     42.1952

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2151121E-01  (-0.8827417E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4990286 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.453801     -0.814271 electrons x Angstroem
 Tr[quadrupol]     -1500.867257

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209373 eV
 added-field ion interaction         18.940792 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72383E-01    rms(broyden)= 0.72382E-01
  rms(prec ) = 0.92633E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2302
  4.0954  2.7462  1.5320  1.5320  1.1581  1.1581  0.9260  0.9260  0.9745  0.8322
  0.8322  0.7725  0.7725  0.6020  0.6020  0.2225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.07116183
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.48091658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.33717477
  PAW double counting   =     10795.35134036   -10820.21411352
  entropy T*S    EENTRO =        -0.00341636
  eigenvalues    EBANDS =     -1588.07781197
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.18749151 eV

  energy without entropy =     -237.18407516  energy(sigma->0) =     -237.18578333


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




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


    POTLOK:  cpu time      1.5876: real time      1.5956
    SETDIJ:  cpu time      0.0171: real time      0.0174
     EDDAV:  cpu time     36.6519: real time     36.9442
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9741: real time      2.9930
    MIXING:  cpu time      0.0804: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time     41.3116: real time     41.6321

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1047308E-01  (-0.2110487E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5214766 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.414383     -0.792193 electrons x Angstroem
 Tr[quadrupol]     -1500.318962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198174 eV
 added-field ion interaction         18.427240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32259E-01    rms(broyden)= 0.32258E-01
  rms(prec ) = 0.61822E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3574
  5.4378  2.8846  2.3165  1.4631  1.4631  1.1557  1.1557  0.9165  0.9165  0.8253
  0.8253  0.8508  0.8508  0.7353  0.7353  0.4558  0.0884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.56880910
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.56195648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.33262565
  PAW double counting   =     10795.18116702   -10820.04577737
  entropy T*S    EENTRO =        -0.00000010
  eigenvalues    EBANDS =     -1588.50192236
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.19796459 eV

  energy without entropy =     -237.19796449  energy(sigma->0) =     -237.19796454


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




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


    POTLOK:  cpu time      1.5938: real time      1.6036
    SETDIJ:  cpu time      0.0100: real time      0.0100
     EDDAV:  cpu time     36.4533: real time     36.7369
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0415: real time      3.0623
    MIXING:  cpu time      0.0815: real time      0.0820
    --------------------------------------------
      LOOP:  cpu time     41.1807: real time     41.4954

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.9647818E+00  (-0.1043397E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4100564 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.416254     -0.793242 electrons x Angstroem
 Tr[quadrupol]     -1501.754084

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198698 eV
 added-field ion interaction         18.451619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10673E+01    rms(broyden)= 0.10673E+01
  rms(prec ) = 0.12750E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2820
  5.4416  2.8934  2.3050  1.4613  1.4613  1.1559  1.1559  0.9166  0.9166  0.8255
  0.8255  0.8515  0.8515  0.7358  0.7358  0.4525  0.0007  0.0892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.59266322
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.99025622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.34764320
  PAW double counting   =     10802.03309112   -10826.89762820
  entropy T*S    EENTRO =        -0.00184648
  eigenvalues    EBANDS =     -1582.07550295
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.16274636 eV

  energy without entropy =     -238.16089988  energy(sigma->0) =     -238.16182312


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




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


    POTLOK:  cpu time      1.5814: real time      1.5902
    SETDIJ:  cpu time      0.0226: real time      0.0226
     EDDAV:  cpu time     35.3297: real time     35.6077
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0600: real time      3.0785
    MIXING:  cpu time      0.0868: real time      0.0873
    --------------------------------------------
      LOOP:  cpu time     40.0808: real time     40.3867

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.8177785E+00  (-0.8396452E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4470013 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.427923     -0.799777 electrons x Angstroem
 Tr[quadrupol]     -1501.474426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201986 eV
 added-field ion interaction         18.603641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66168E+00    rms(broyden)= 0.66168E+00
  rms(prec ) = 0.77657E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2148
  5.4395  2.8939  2.3055  1.4615  1.4615  1.1557  1.1557  0.9166  0.9166  0.8254
  0.8254  0.8517  0.8517  0.7357  0.7357  0.4528  0.0035  0.0039  0.0893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.74139820
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.40787668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.31496229
  PAW double counting   =     10800.99519534   -10825.86426382
  entropy T*S    EENTRO =        -0.00887963
  eigenvalues    EBANDS =     -1583.94459354
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34496789 eV

  energy without entropy =     -237.33608826  energy(sigma->0) =     -237.34052808


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




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


    POTLOK:  cpu time      1.5835: real time      1.5920
    SETDIJ:  cpu time      0.0160: real time      0.0160
     EDDAV:  cpu time     38.9029: real time     39.2116
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.0822: real time      3.1006
    MIXING:  cpu time      0.0889: real time      0.0894
    --------------------------------------------
      LOOP:  cpu time     43.6742: real time     44.0103

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.2507163E-03  (-0.1600977E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4465365 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.427907     -0.799769 electrons x Angstroem
 Tr[quadrupol]     -1501.474218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201982 eV
 added-field ion interaction         18.603444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66032E+00    rms(broyden)= 0.66032E+00
  rms(prec ) = 0.77524E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1550
  5.4528  2.8652  2.3272  1.4619  1.4619  1.1545  1.1545  0.9167  0.9167  0.8255
  0.8255  0.8508  0.8508  0.7361  0.7361  0.4546  0.0891  0.0077  0.0065  0.0065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.74120499
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.40776699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.31476201
  PAW double counting   =     10800.99596720   -10825.86503887
  entropy T*S    EENTRO =        -0.00887735
  eigenvalues    EBANDS =     -1583.94455954
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34521861 eV

  energy without entropy =     -237.33634126  energy(sigma->0) =     -237.34077993


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




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


    POTLOK:  cpu time      1.5841: real time      1.5938
    SETDIJ:  cpu time      0.0181: real time      0.0182
     EDDAV:  cpu time     36.6578: real time     36.9411
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0515: real time      3.0733
    MIXING:  cpu time      0.0938: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time     41.4060: real time     41.7214

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6228201E-01  (-0.5421719E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4558032 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.435637     -0.804098 electrons x Angstroem
 Tr[quadrupol]     -1501.462784

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204174 eV
 added-field ion interaction         18.704146 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51936E+00    rms(broyden)= 0.51936E+00
  rms(prec ) = 0.60861E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1017
  5.4514  2.8659  2.3274  1.4621  1.4621  1.1543  1.1543  0.9165  0.9165  0.8251
  0.8251  0.8512  0.8512  0.7361  0.7361  0.4543  0.0895  0.0140  0.0140  0.0142
  0.0142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.83971466
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.46657655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.27935474
  PAW double counting   =     10798.53288251   -10823.39928503
  entropy T*S    EENTRO =        -0.00850958
  eigenvalues    EBANDS =     -1584.88960728
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.28293660 eV

  energy without entropy =     -237.27442702  energy(sigma->0) =     -237.27868181


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




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


    POTLOK:  cpu time      1.5838: real time      1.5931
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time     38.2184: real time     38.5695
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0864: real time      3.1065
    MIXING:  cpu time      0.0955: real time      0.0966
    --------------------------------------------
      LOOP:  cpu time     43.0035: real time     43.3853

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2063562E-02  (-0.2478569E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4540960 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.437666     -0.805234 electrons x Angstroem
 Tr[quadrupol]     -1501.461655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204752 eV
 added-field ion interaction         18.730577 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52343E+00    rms(broyden)= 0.52343E+00
  rms(prec ) = 0.61255E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0725
  5.3081  2.9925  2.3574  1.4948  1.4948  1.1514  1.1514  0.9180  0.9180  0.8368
  0.8368  0.8491  0.8491  0.7197  0.7197  0.5376  0.1392  0.1392  0.0948  0.0164
  0.0354  0.0354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.86556773
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.32275949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.27528728
  PAW double counting   =     10797.93981146   -10822.80533548
  entropy T*S    EENTRO =        -0.00914471
  eigenvalues    EBANDS =     -1585.05751690
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.28500016 eV

  energy without entropy =     -237.27585545  energy(sigma->0) =     -237.28042780


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




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


    POTLOK:  cpu time      1.5832: real time      1.5924
    SETDIJ:  cpu time      0.0170: real time      0.0170
     EDDAV:  cpu time     35.7902: real time     36.0738
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0514: real time      3.0731
    MIXING:  cpu time      0.1012: real time      0.1018
    --------------------------------------------
      LOOP:  cpu time     40.5435: real time     40.8587

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1064613E-01  (-0.2671258E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4581558 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.434058     -0.803213 electrons x Angstroem
 Tr[quadrupol]     -1501.422557

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203725 eV
 added-field ion interaction         18.683572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50083E+00    rms(broyden)= 0.50083E+00
  rms(prec ) = 0.58609E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0388
  4.3047  3.8549  2.3921  1.5631  1.5631  1.1435  1.1435  0.9264  0.9264  0.9314
  0.8216  0.8216  0.7957  0.6908  0.6908  0.6558  0.2144  0.2144  0.0164  0.0963
  0.0511  0.0368  0.0368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.81958969
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.31146541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.27499471
  PAW double counting   =     10797.94076096   -10822.80637658
  entropy T*S    EENTRO =        -0.00939951
  eigenvalues    EBANDS =     -1585.01154782
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.27435403 eV

  energy without entropy =     -237.26495452  energy(sigma->0) =     -237.26965428


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




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


    POTLOK:  cpu time      1.5821: real time      1.5906
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time     33.7767: real time     34.0662
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9840: real time      3.0025
    MIXING:  cpu time      0.1042: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time     38.4661: real time     38.7838

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.8185175E-01  (-0.3918553E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5215721 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.325684     -0.742513 electrons x Angstroem
 Tr[quadrupol]     -1499.875166

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174097 eV
 added-field ion interaction         17.271632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37396E-01    rms(broyden)= 0.37361E-01
  rms(prec ) = 0.63158E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1495
  5.4076  5.4076  2.1045  1.6328  1.6328  1.1682  1.1682  1.2024  0.9468  0.9468
  0.8538  0.8538  0.8130  0.7256  0.7256  0.6423  0.6423  0.2266  0.2266  0.0164
  0.0856  0.0856  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.43727735
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.89584842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.25981380
  PAW double counting   =     10798.56095029   -10823.43819384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1585.94559139
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.19250228 eV

  energy without entropy =     -237.19250228  energy(sigma->0) =     -237.19250228


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




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


    POTLOK:  cpu time      1.5792: real time      1.5879
    SETDIJ:  cpu time      0.0197: real time      0.0197
     EDDAV:  cpu time     34.1844: real time     34.4795
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9552: real time      2.9747
    MIXING:  cpu time      0.1094: real time      0.1100
    --------------------------------------------
      LOOP:  cpu time     38.8481: real time     39.1719

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.2779201E-02  (-0.1573194E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5218349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.279847     -0.716840 electrons x Angstroem
 Tr[quadrupol]     -1499.656638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162266 eV
 added-field ion interaction         16.674440 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49280E-01    rms(broyden)= 0.49279E-01
  rms(prec ) = 0.70520E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1632
  5.6733  5.6733  2.0057  1.6449  1.6449  1.3984  1.1842  1.1842  0.9700  0.9700
  0.8553  0.8553  0.7691  0.7691  0.7444  0.7444  0.6453  0.6453  0.2217  0.2217
  0.0164  0.0360  0.0360  0.0873  0.0829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.85191726
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.53194846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18216933
  PAW double counting   =     10793.74384159   -10818.61820455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1584.64658820
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.18972308 eV

  energy without entropy =     -237.18972308  energy(sigma->0) =     -237.18972308


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




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


    POTLOK:  cpu time      1.5830: real time      1.5915
    SETDIJ:  cpu time      0.0158: real time      0.0158
     EDDAV:  cpu time     35.9950: real time     36.2992
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      2.9957: real time      3.0149
    MIXING:  cpu time      0.1140: real time      0.1147
    --------------------------------------------
      LOOP:  cpu time     40.7052: real time     41.0378

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4550074E-01  (-0.1348368E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5240228 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.219049     -0.682787 electrons x Angstroem
 Tr[quadrupol]     -1498.902436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147216 eV
 added-field ion interaction         15.882341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59933E-01    rms(broyden)= 0.59933E-01
  rms(prec ) = 0.79264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2252
  6.2285  6.2285  2.0902  1.8778  1.8778  1.2283  1.2283  1.3332  1.0493  1.0493
  0.8730  0.8730  0.7801  0.7801  0.7621  0.7888  0.7888  0.6579  0.6579  0.2224
  0.2224  0.0164  0.0871  0.0831  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.07486852
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.25279720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14532585
  PAW double counting   =     10786.42297601   -10811.29914392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1584.15554303
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.23522381 eV

  energy without entropy =     -237.23522381  energy(sigma->0) =     -237.23522381


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




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


    POTLOK:  cpu time      1.5751: real time      1.5837
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time     36.1887: real time     36.4954
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9670: real time      2.9903
    MIXING:  cpu time      0.1182: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time     40.8682: real time     41.2082

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4048692E-01  (-0.1234638E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5245544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.173205     -0.657110 electrons x Angstroem
 Tr[quadrupol]     -1498.321093

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136351 eV
 added-field ion interaction         15.285064 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72404E-01    rms(broyden)= 0.72404E-01
  rms(prec ) = 0.89957E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2404
  6.2898  6.2898  2.0597  1.9355  1.9355  1.6668  1.1995  1.1995  1.1513  1.1513
  0.9196  0.9196  0.8816  0.8816  0.7821  0.7821  0.7370  0.7370  0.6337  0.6337
  0.2225  0.2225  0.0164  0.0871  0.0831  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.48845540
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.87539862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14354477
  PAW double counting   =     10777.97890553   -10802.85407132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1582.98623643
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.27571073 eV

  energy without entropy =     -237.27571073  energy(sigma->0) =     -237.27571073


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




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


    POTLOK:  cpu time      1.5748: real time      1.5845
    SETDIJ:  cpu time      0.0176: real time      0.0177
     EDDAV:  cpu time     38.8642: real time     39.2291
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9910: real time      3.0112
    MIXING:  cpu time      0.1226: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time     43.5707: real time     43.9667

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1012737E-02  (-0.6023293E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5264782 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.165348     -0.652709 electrons x Angstroem
 Tr[quadrupol]     -1498.334798

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134531 eV
 added-field ion interaction         15.182692 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80984E-01    rms(broyden)= 0.80984E-01
  rms(prec ) = 0.97100E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2172
  6.3064  6.3064  2.1999  2.0418  2.0418  1.3327  1.3327  1.2799  1.1387  1.1387
  0.9301  0.9301  0.8944  0.8944  0.7693  0.7693  0.7390  0.7390  0.6359  0.6359
  0.3214  0.2224  0.2224  0.0164  0.0360  0.0360  0.0871  0.0831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.38790403
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.67098450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12190910
  PAW double counting   =     10772.46552690   -10797.33441897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1582.07372451
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.27469799 eV

  energy without entropy =     -237.27469799  energy(sigma->0) =     -237.27469799


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




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


    POTLOK:  cpu time      1.5762: real time      1.5848
    SETDIJ:  cpu time      0.0180: real time      0.0180
     EDDAV:  cpu time     36.5924: real time     36.9260
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9657: real time      2.9856
    MIXING:  cpu time      0.1314: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time     41.2839: real time     41.6468

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1441911E-01  (-0.1562914E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5269355 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.153308     -0.645966 electrons x Angstroem
 Tr[quadrupol]     -1498.202680

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.131766 eV
 added-field ion interaction         15.025838 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84950E-01    rms(broyden)= 0.84950E-01
  rms(prec ) = 0.10074E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2823
  6.4370  6.4370  2.5188  2.5188  1.9256  1.9256  1.3586  1.3586  1.1668  1.1668
  0.9776  0.9776  0.8377  0.8377  0.8631  0.8631  0.7796  0.7796  0.7370  0.7370
  0.6393  0.6393  0.2224  0.2224  0.0164  0.0871  0.0831  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.23381515
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.92128501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12389500
  PAW double counting   =     10770.36083326   -10795.23052303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1581.68494241
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.28911710 eV

  energy without entropy =     -237.28911710  energy(sigma->0) =     -237.28911710


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




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


    POTLOK:  cpu time      1.5780: real time      1.5865
    SETDIJ:  cpu time      0.0160: real time      0.0161
     EDDAV:  cpu time     37.3527: real time     37.6756
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9804: real time      3.0022
    MIXING:  cpu time      0.1340: real time      0.1351
    --------------------------------------------
      LOOP:  cpu time     42.0614: real time     42.4158

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3580204E-01  (-0.1064974E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5296617 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.110277     -0.621864 electrons x Angstroem
 Tr[quadrupol]     -1497.914673

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122116 eV
 added-field ion interaction         14.465201 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10336E+00    rms(broyden)= 0.10336E+00
  rms(prec ) = 0.11741E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4067
  7.6880  7.6880  3.2857  3.2857  1.9877  1.6398  1.6398  1.1957  1.1957  1.3299
  1.0061  1.0061  0.8925  0.8925  0.8732  0.8732  0.7517  0.7517  0.7604  0.7335
  0.7335  0.6441  0.6441  0.2224  0.2224  0.0164  0.0871  0.0831  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.68282737
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.30693113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09030898
  PAW double counting   =     10757.32525225   -10782.18824620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1579.75722036
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.32491914 eV

  energy without entropy =     -237.32491914  energy(sigma->0) =     -237.32491914


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




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


    POTLOK:  cpu time      1.5715: real time      1.5886
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time     36.1945: real time     36.4930
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9495: real time      2.9679
    MIXING:  cpu time      0.1408: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time     40.8757: real time     41.2105

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6742981E-01  (-0.1581632E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5315157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.040260     -0.582648 electrons x Angstroem
 Tr[quadrupol]     -1497.286907

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107200 eV
 added-field ion interaction         13.552994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12096E+00    rms(broyden)= 0.12096E+00
  rms(prec ) = 0.13420E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4837
  8.5136  8.5136  3.7891  3.7891  2.0319  1.7738  1.7738  1.1976  1.1976  1.2352
  1.0417  1.0417  0.9117  0.9117  0.8682  0.8682  0.7889  0.7889  0.7657  0.7657
  0.7706  0.6470  0.6470  0.6589  0.2224  0.2224  0.0164  0.0871  0.0831  0.0360
  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78553634
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.51267995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09317133
  PAW double counting   =     10749.20938656   -10774.07446372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1577.72238946
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39234895 eV

  energy without entropy =     -237.39234895  energy(sigma->0) =     -237.39234895


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




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


    POTLOK:  cpu time      1.5766: real time      1.5845
    SETDIJ:  cpu time      0.0180: real time      0.0180
     EDDAV:  cpu time     39.1378: real time     39.4420
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9883: real time      3.0082
    MIXING:  cpu time      0.1443: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time     43.8653: real time     44.1984

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.4408740E-01  (-0.6842161E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5327962 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.975808     -0.546549 electrons x Angstroem
 Tr[quadrupol]     -1496.829038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094328 eV
 added-field ion interaction         12.713285 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12988E+00    rms(broyden)= 0.12988E+00
  rms(prec ) = 0.14286E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5156
  9.3862  9.3862  3.8218  3.8218  2.0101  1.8078  1.8078  1.1938  1.1938  1.1865
  1.0568  1.0568  0.9094  0.9094  0.9153  0.9153  0.7919  0.7919  0.8301  0.7513
  0.7513  0.6442  0.6442  0.6051  0.6051  0.2224  0.2224  0.0164  0.0871  0.0831
  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.95869986
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.79955968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08971581
  PAW double counting   =     10744.62420650   -10769.49119783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1575.64739096
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43643635 eV

  energy without entropy =     -237.43643635  energy(sigma->0) =     -237.43643635


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




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


    POTLOK:  cpu time      1.5738: real time      1.5832
    SETDIJ:  cpu time      0.0177: real time      0.0178
     EDDAV:  cpu time     37.0932: real time     37.3845
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9529: real time      2.9715
    MIXING:  cpu time      0.1521: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time     41.7900: real time     42.1102

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4163678E-01  (-0.1891990E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5340462 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.913055     -0.511401 electrons x Angstroem
 Tr[quadrupol]     -1496.355409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082586 eV
 added-field ion interaction         11.895709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13355E+00    rms(broyden)= 0.13355E+00
  rms(prec ) = 0.14655E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5400
  9.5939  9.5939  4.3061  3.1763  1.8242  1.8242  1.8652  1.8652  1.1785  1.1785
  1.1343  1.1343  1.1793  0.9374  0.9374  0.8884  0.8884  0.7640  0.7640  0.7683
  0.7683  0.7920  0.7920  0.6457  0.6457  0.6719  0.2224  0.2224  0.0164  0.0871
  0.0831  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.15286565
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.98962799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08869105
  PAW double counting   =     10741.82875828   -10766.69730295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1573.69054712
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.47807313 eV

  energy without entropy =     -237.47807313  energy(sigma->0) =     -237.47807313


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




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


    POTLOK:  cpu time      1.5757: real time      1.5847
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time     37.6072: real time     37.9102
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9944: real time      3.0131
    MIXING:  cpu time      0.1569: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time     42.3541: real time     42.6857

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2019628E-01  (-0.1620315E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5340365 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867946     -0.486135 electrons x Angstroem
 Tr[quadrupol]     -1495.985099

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074627 eV
 added-field ion interaction         11.308001 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13036E+00    rms(broyden)= 0.13036E+00
  rms(prec ) = 0.14366E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5363
  9.7289  9.7289  4.3812  2.9951  2.1326  2.1326  1.8072  1.8072  1.1760  1.1760
  1.2402  1.1866  1.1866  0.9589  0.9589  0.9066  0.9066  0.7765  0.7765  0.7936
  0.7936  0.7551  0.7551  0.6456  0.6456  0.6541  0.5255  0.2224  0.2224  0.0871
  0.0831  0.0164  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.57311705
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.83229530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09300643
  PAW double counting   =     10743.42159636   -10768.29244754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1572.29033637
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.49826941 eV

  energy without entropy =     -237.49826941  energy(sigma->0) =     -237.49826941


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




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


    POTLOK:  cpu time      1.5769: real time      1.5851
    SETDIJ:  cpu time      0.0184: real time      0.0185
     EDDAV:  cpu time     38.1847: real time     38.4950
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9552: real time      2.9743
    MIXING:  cpu time      0.1638: real time      0.1647
    --------------------------------------------
      LOOP:  cpu time     42.8992: real time     43.2379

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2825927E-01  (-0.2754781E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5345934 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.812913     -0.455311 electrons x Angstroem
 Tr[quadrupol]     -1495.397818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.065464 eV
 added-field ion interaction         10.591006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12400E+00    rms(broyden)= 0.12400E+00
  rms(prec ) = 0.13793E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5390
  9.7824  9.7824  3.3379  3.0538  2.9359  2.9359  1.5959  1.5959  1.5648  1.1848
  1.1848  1.1893  1.1893  0.9853  0.9853  0.9192  0.9192  0.8071  0.8071  0.7645
  0.7645  0.7510  0.7510  0.6694  0.7027  0.7027  0.6493  0.6493  0.2224  0.2224
  0.0164  0.0871  0.0831  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.86528528
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.42486267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09336272
  PAW double counting   =     10745.27051228   -10770.14378209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1571.01613416
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.52652869 eV

  energy without entropy =     -237.52652869  energy(sigma->0) =     -237.52652869


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




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


    POTLOK:  cpu time      1.5802: real time      1.5889
    SETDIJ:  cpu time      0.0165: real time      0.0166
     EDDAV:  cpu time     38.9062: real time     39.2539
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9852: real time      3.0082
    MIXING:  cpu time      0.1731: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time     43.6616: real time     44.0426

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3596706E-01  (-0.5883900E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5347312 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.754803     -0.422764 electrons x Angstroem
 Tr[quadrupol]     -1494.619068

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.056439 eV
 added-field ion interaction          9.833927 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11394E+00    rms(broyden)= 0.11394E+00
  rms(prec ) = 0.12905E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5249
  9.6884  9.6884  3.1145  3.1145  3.1342  3.1342  1.7600  1.5617  1.5617  1.1943
  1.1943  1.2217  1.2217  1.0184  1.0184  0.9294  0.9294  0.8122  0.8122  0.7602
  0.7602  0.7898  0.7898  0.7442  0.7442  0.6467  0.6467  0.6638  0.5376  0.2224
  0.2224  0.0164  0.0871  0.0831  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.11723068
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.63240883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10064736
  PAW double counting   =     10750.08592195   -10774.96452552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1570.09845133
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.56249574 eV

  energy without entropy =     -237.56249574  energy(sigma->0) =     -237.56249574


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




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


    POTLOK:  cpu time      1.5785: real time      1.5890
    SETDIJ:  cpu time      0.0186: real time      0.0186
     EDDAV:  cpu time     39.3093: real time     39.6269
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9534: real time      2.9733
    MIXING:  cpu time      0.1766: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time     44.0367: real time     44.3858

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2125331E-01  (-0.4364364E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5344823 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.721654     -0.404197 electrons x Angstroem
 Tr[quadrupol]     -1494.064264

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.051590 eV
 added-field ion interaction          9.402041 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10662E+00    rms(broyden)= 0.10662E+00
  rms(prec ) = 0.12271E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5436
  9.4571  9.4571  3.8263  3.8263  3.4428  2.7782  1.8402  1.5004  1.5004  1.4500
  1.4500  1.2012  1.2012  1.0613  1.0613  0.8913  0.8913  0.9134  0.9134  0.7885
  0.7885  0.7581  0.7581  0.7429  0.7429  0.6450  0.6450  0.6754  0.6019  0.6019
  0.2224  0.2224  0.0164  0.0360  0.0360  0.0831  0.0871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.69019349
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.72228253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10377395
  PAW double counting   =     10753.80044937   -10778.68251464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1569.60245865
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58374905 eV

  energy without entropy =     -237.58374905  energy(sigma->0) =     -237.58374905


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




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


    POTLOK:  cpu time      1.5806: real time      1.5892
    SETDIJ:  cpu time      0.0198: real time      0.0198
     EDDAV:  cpu time     39.9818: real time     40.2997
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9865: real time      3.0122
    MIXING:  cpu time      0.1834: real time      0.1855
    --------------------------------------------
      LOOP:  cpu time     44.7524: real time     45.1067

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.1620720E-01  (-0.4361413E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5342308 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.687803     -0.385237 electrons x Angstroem
 Tr[quadrupol]     -1493.316676

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.046864 eV
 added-field ion interaction          8.961012 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96974E-01    rms(broyden)= 0.96974E-01
  rms(prec ) = 0.11431E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6599
  9.5018  9.5018  6.0966  6.0966  3.0535  3.0535  1.9133  1.7005  1.7005  1.4510
  1.4510  1.1840  1.1840  0.9843  0.9843  0.9939  0.9939  0.9193  0.9193  0.8658
  0.7787  0.7787  0.7459  0.7459  0.6468  0.6468  0.7355  0.7355  0.7307  0.7307
  0.5468  0.2224  0.2224  0.0164  0.0871  0.0831  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.25389047
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90336.15170301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11181256
  PAW double counting   =     10760.84158856   -10785.72778797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1568.75684681
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.59995625 eV

  energy without entropy =     -237.59995625  energy(sigma->0) =     -237.59995625


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




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


    POTLOK:  cpu time      1.5813: real time      1.5898
    SETDIJ:  cpu time      0.0247: real time      0.0248
     EDDAV:  cpu time     38.6449: real time     38.9415
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9592: real time      2.9776
    MIXING:  cpu time      0.1905: real time      0.1925
    --------------------------------------------
      LOOP:  cpu time     43.4010: real time     43.7267

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.9077282E-01  (-0.2472383E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5344960 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.556067     -0.311452 electrons x Angstroem
 Tr[quadrupol]     -1491.138965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.030631 eV
 added-field ion interaction          7.244706 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85967E-01    rms(broyden)= 0.85967E-01
  rms(prec ) = 0.10559E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7410
  9.6565  9.6565  7.6800  7.6800  3.1835  3.1835  1.8161  1.8161  1.7885  1.7885
  1.1862  1.1862  1.2866  1.0512  1.0512  0.9821  0.9821  0.9123  0.9123  0.8253
  0.8253  0.7500  0.7500  0.7735  0.7735  0.6469  0.6469  0.7078  0.7078  0.7235
  0.6788  0.5867  0.2224  0.2224  0.0164  0.0871  0.0831  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.55381745
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90337.93372243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13610841
  PAW double counting   =     10774.05569750   -10798.95508575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1565.37663421
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.69072908 eV

  energy without entropy =     -237.69072908  energy(sigma->0) =     -237.69072908


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




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


    POTLOK:  cpu time      1.5862: real time      1.5951
    SETDIJ:  cpu time      0.0272: real time      0.0273
     EDDAV:  cpu time     37.5605: real time     37.8515
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9896: real time      3.0086
    MIXING:  cpu time      0.1989: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time     42.3628: real time     42.6828

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.3830408E-01  (-0.1627357E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5332090 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.505560     -0.283163 electrons x Angstroem
 Tr[quadrupol]     -1489.878473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.025320 eV
 added-field ion interaction          6.586667 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84248E-01    rms(broyden)= 0.84248E-01
  rms(prec ) = 0.10453E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7479
  9.9612  9.9612  7.8405  7.8405  3.9070  2.8474  1.9649  1.9649  1.7903  1.7903
  1.1864  1.1864  1.1170  1.1170  1.0885  0.9997  0.9997  0.9096  0.9096  0.8425
  0.8425  0.7767  0.7767  0.7185  0.7185  0.7137  0.7137  0.6461  0.6461  0.6703
  0.6703  0.5930  0.5008  0.2224  0.2224  0.0164  0.0871  0.0831  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.90109004
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90338.79635331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14659151
  PAW double counting   =     10782.40805780   -10807.31400168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1563.90350747
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.72903316 eV

  energy without entropy =     -237.72903316  energy(sigma->0) =     -237.72903316


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




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


    POTLOK:  cpu time      1.5818: real time      1.5901
    SETDIJ:  cpu time      0.0179: real time      0.0179
     EDDAV:  cpu time     39.5574: real time     39.8721
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9522: real time      2.9707
    MIXING:  cpu time      0.2038: real time      0.2059
    --------------------------------------------
      LOOP:  cpu time     44.3134: real time     44.6570

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.9775715E-02  (-0.3132541E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5329754 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.489825     -0.274350 electrons x Angstroem
 Tr[quadrupol]     -1489.157404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.023768 eV
 added-field ion interaction          6.381670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84921E-01    rms(broyden)= 0.84921E-01
  rms(prec ) = 0.10509E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7632
  9.9140  9.9140  8.6170  8.6170  3.9745  2.8962  1.9725  1.9725  1.7326  1.7326
  1.4981  1.1880  1.1880  1.0873  1.0873  1.0114  1.0114  0.9083  0.9083  0.8287
  0.8287  0.7633  0.7633  0.7711  0.7711  0.6961  0.6488  0.6503  0.6503  0.6357
  0.6357  0.5748  0.5748  0.5627  0.2224  0.2224  0.0164  0.0871  0.0831  0.0360
  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.69764507
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90339.62294436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15547132
  PAW double counting   =     10786.47565841   -10811.38417364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1562.88955562
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.73880887 eV

  energy without entropy =     -237.73880887  energy(sigma->0) =     -237.73880887


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




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


    POTLOK:  cpu time      1.5788: real time      1.5883
    SETDIJ:  cpu time      0.0180: real time      0.0180
     EDDAV:  cpu time     37.5392: real time     37.8654
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9870: real time      3.0058
    MIXING:  cpu time      0.2123: real time      0.2134
    --------------------------------------------
      LOOP:  cpu time     42.3356: real time     42.6913

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.3272690E-02  (-0.7488607E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5323689 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.482776     -0.270402 electrons x Angstroem
 Tr[quadrupol]     -1488.646370

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.023089 eV
 added-field ion interaction          6.289835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85031E-01    rms(broyden)= 0.85031E-01
  rms(prec ) = 0.10516E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8057
  9.8310  9.8310  9.7091  9.7091  3.9832  2.8340  2.0178  2.0178  1.9101  1.6583
  1.6583  1.1908  1.1908  1.1168  1.1168  0.9989  0.9989  0.9126  0.9126  0.7905
  0.7905  0.8487  0.8487  0.7842  0.7842  0.7716  0.7716  0.6482  0.6482  0.6787
  0.6787  0.6960  0.6960  0.6229  0.4778  0.2224  0.2224  0.0164  0.0871  0.0831
  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.60648876
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90340.23321967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16602862
  PAW double counting   =     10790.21056657   -10815.12151547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1562.19952032
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.74208156 eV

  energy without entropy =     -237.74208156  energy(sigma->0) =     -237.74208156


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




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


    POTLOK:  cpu time      1.5640: real time      1.5730
    SETDIJ:  cpu time      0.0169: real time      0.0170
     EDDAV:  cpu time     39.5609: real time     40.3415
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9500: real time      2.9686
    MIXING:  cpu time      0.2205: real time      0.2217
    --------------------------------------------
      LOOP:  cpu time     44.3126: real time     45.1221

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1718550E-01  (-0.4134541E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5312642 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.455298     -0.255012 electrons x Angstroem
 Tr[quadrupol]     -1487.204651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.020535 eV
 added-field ion interaction          5.931837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88414E-01    rms(broyden)= 0.88414E-01
  rms(prec ) = 0.10794E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8430
 10.4836 10.4836  9.7714  9.7714  3.4200  3.4200  2.4053  2.4053  2.1695  1.6974
  1.6974  1.1891  1.1891  1.0923  1.0923  1.0056  1.0056  0.9018  0.9018  0.9387
  0.9387  0.8906  0.8906  0.6867  0.6867  0.7673  0.7673  0.7238  0.7238  0.6469
  0.6469  0.7069  0.7069  0.6047  0.6047  0.5104  0.2224  0.2224  0.0164  0.0871
  0.0831  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.25104457
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90341.77554089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18408511
  PAW double counting   =     10798.99562011   -10823.91085667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1560.33270923
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.75926706 eV

  energy without entropy =     -237.75926706  energy(sigma->0) =     -237.75926706


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




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


    POTLOK:  cpu time      1.5659: real time      1.5740
    SETDIJ:  cpu time      0.0174: real time      0.0174
     EDDAV:  cpu time     35.7956: real time     36.0923
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9858: real time      3.0054
    MIXING:  cpu time      0.2282: real time      0.2295
    --------------------------------------------
      LOOP:  cpu time     40.5932: real time     40.9190

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.2270423E-01  (-0.1471352E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5306506 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.467650     -0.261930 electrons x Angstroem
 Tr[quadrupol]     -1486.531621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.021665 eV
 added-field ion interaction          6.092764 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88185E-01    rms(broyden)= 0.88185E-01
  rms(prec ) = 0.10742E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8667
 10.8839 10.8839  9.8854  9.8854  4.3903  3.7739  2.3709  2.3709  1.7275  1.7275
  1.7702  1.1871  1.1871  1.1822  1.1822  1.2136  1.0300  1.0300  0.9091  0.9091
  0.8719  0.8719  0.8294  0.6665  0.6665  0.7756  0.7756  0.7227  0.7227  0.6466
  0.6466  0.6936  0.6936  0.6251  0.6251  0.5759  0.5202  0.2224  0.2224  0.0164
  0.0871  0.0831  0.0360  0.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.41084215
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.14056061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18943677
  PAW double counting   =     10800.54571807   -10825.45944123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1559.11164793
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.73656282 eV

  energy without entropy =     -237.73656282  energy(sigma->0) =     -237.73656282


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




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


    POTLOK:  cpu time      1.5622: real time      1.5713
    SETDIJ:  cpu time      0.0215: real time      0.0216
     EDDAV:  cpu time     37.0689: real time     37.3845
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9565: real time      2.9747
    MIXING:  cpu time      0.2099: real time      0.2116
    --------------------------------------------
      LOOP:  cpu time     41.8196: real time     42.1642

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.2412989E-01  (-0.9023308E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5302683 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.483763     -0.270955 electrons x Angstroem
 Tr[quadrupol]     -1486.170597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.023183 eV
 added-field ion interaction          6.302696 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87218E-01    rms(broyden)= 0.87218E-01
  rms(prec ) = 0.10623E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8543
  9.8181  9.8181  9.2846  9.2846  4.6682  3.4711  2.2877  2.2877  1.7789  1.7789
  1.4673  1.4673  1.2406  1.2406  1.0679  1.0679  0.2024  0.2024  0.0170  0.0334
  0.0369  0.1024  0.1024  0.9241  0.9241  0.2706  0.6699  0.6699  0.7942  0.7942
  0.7356  0.7356  0.6159  0.6159  0.7696  0.4807  0.6381  0.6381  0.5847  0.5847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.61925491
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.11801274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19264565
  PAW double counting   =     10801.14310146   -10826.05598381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1558.32252836
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.71243293 eV

  energy without entropy =     -237.71243293  energy(sigma->0) =     -237.71243293


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




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


    POTLOK:  cpu time      1.5635: real time      1.5714
    SETDIJ:  cpu time      0.0216: real time      0.0216
     EDDAV:  cpu time     39.3294: real time     39.6574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9814: real time      3.0046
    MIXING:  cpu time      0.2068: real time      0.2082
    --------------------------------------------
      LOOP:  cpu time     44.1031: real time     44.4635

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.3556055E-01  (-0.1705124E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5296406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.513736     -0.287743 electrons x Angstroem
 Tr[quadrupol]     -1486.112434

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.026145 eV
 added-field ion interaction          6.693194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83998E-01    rms(broyden)= 0.83998E-01
  rms(prec ) = 0.10307E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9350
  9.7420  9.7420  9.5207  9.5207  6.4895  3.0301  2.8079  2.8079  1.8303  1.8303
  1.5766  1.5766  1.4191  1.4191  0.2355  0.2355  0.0158  0.0349  0.0349  0.0794
  0.0794  1.0946  1.0946  0.8987  0.8987  0.6946  0.6946  0.8872  0.8872  0.7320
  0.7320  0.7846  0.7846  0.6312  0.6312  0.4966  0.7527  0.7527  0.6169  0.6169
  0.6264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.00679162
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.84169650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19629250
  PAW double counting   =     10799.69955164   -10824.61071042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1557.95619118
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.67687238 eV

  energy without entropy =     -237.67687238  energy(sigma->0) =     -237.67687238


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




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


    POTLOK:  cpu time      1.5622: real time      1.5717
    SETDIJ:  cpu time      0.0169: real time      0.0170
     EDDAV:  cpu time     36.8727: real time     37.1640
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9627: real time      2.9815
    MIXING:  cpu time      0.2154: real time      0.2165
    --------------------------------------------
      LOOP:  cpu time     41.6305: real time     41.9513

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3037203E-01  (-0.1960448E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5290810 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.525599     -0.294387 electrons x Angstroem
 Tr[quadrupol]     -1485.472429

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.027367 eV
 added-field ion interaction          6.847753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82066E-01    rms(broyden)= 0.82066E-01
  rms(prec ) = 0.10083E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0414
 14.0918 10.1067 10.1067  7.8305  7.8305  3.8730  2.6378  2.6378  2.0131  2.0131
  1.6340  1.6340  1.3214  1.3214  0.2293  0.2293  0.0160  0.0349  0.0349  0.0821
  0.0821  1.0872  1.0872  0.9351  0.9351  0.6846  0.6846  0.8849  0.8849  0.7216
  0.7216  0.8002  0.8002  0.6388  0.6388  0.7275  0.7275  0.5239  0.5239  0.7257
  0.6106  0.6354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.16012881
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.51335025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20229432
  PAW double counting   =     10800.10500850   -10825.01545837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1556.41421329
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.64650035 eV

  energy without entropy =     -237.64650035  energy(sigma->0) =     -237.64650035


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




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


    POTLOK:  cpu time      1.5613: real time      1.5711
    SETDIJ:  cpu time      0.0147: real time      0.0148
     EDDAV:  cpu time     36.1995: real time     36.4890
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9861: real time      3.0049
    MIXING:  cpu time      0.2182: real time      0.2193
    --------------------------------------------
      LOOP:  cpu time     40.9801: real time     41.2994

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3461771E-01  (-0.1247825E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5283165 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.542839     -0.304043 electrons x Angstroem
 Tr[quadrupol]     -1484.841635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.029191 eV
 added-field ion interaction          7.072357 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81040E-01    rms(broyden)= 0.81040E-01
  rms(prec ) = 0.99330E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1320
 17.8298 10.4300 10.4300  7.8083  7.8083  4.1846  2.6749  2.6749  1.9623  1.9623
  1.6798  1.6798  1.3439  1.3439  0.2298  0.2298  0.0161  0.0351  0.0351  0.0833
  0.0833  1.0089  1.0089  1.0863  1.0863  0.6883  0.6883  0.9354  0.9354  0.7934
  0.7934  0.7655  0.7655  0.7645  0.7645  0.6291  0.6291  0.5022  0.7115  0.7115
  0.6459  0.6459  0.5904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.38290875
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90348.11690763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20837081
  PAW double counting   =     10801.20679990   -10826.11636998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1555.00577442
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.61188263 eV

  energy without entropy =     -237.61188263  energy(sigma->0) =     -237.61188263


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




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


    POTLOK:  cpu time      1.5560: real time      1.5646
    SETDIJ:  cpu time      0.0178: real time      0.0178
     EDDAV:  cpu time     36.8298: real time     37.1618
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9590: real time      2.9778
    MIXING:  cpu time      0.2266: real time      0.2278
    --------------------------------------------
      LOOP:  cpu time     41.5895: real time     41.9501

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2856182E-01  (-0.1507711E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5275159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.557024     -0.311988 electrons x Angstroem
 Tr[quadrupol]     -1484.099154

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.030737 eV
 added-field ion interaction          7.257167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81373E-01    rms(broyden)= 0.81373E-01
  rms(prec ) = 0.99018E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1439
 18.8843 10.7436 10.7436  7.8130  7.8130  4.2671  2.6458  2.5953  1.8917  1.8917
  1.7907  1.7907  1.4716  1.4716  1.0359  1.0359  1.1092  1.1092  0.2272  0.2272
  0.0162  0.0360  0.0360  0.0850  0.0850  0.9122  0.9122  0.6889  0.6889  0.8059
  0.8059  0.7914  0.7914  0.7314  0.7314  0.6389  0.6389  0.4925  0.4925  0.7090
  0.7090  0.6053  0.6731  0.6956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.56617310
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90349.44855128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21620329
  PAW double counting   =     10803.98322900   -10828.89292628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1553.83653858
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58332081 eV

  energy without entropy =     -237.58332081  energy(sigma->0) =     -237.58332081


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




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


    POTLOK:  cpu time      1.5561: real time      1.5645
    SETDIJ:  cpu time      0.0159: real time      0.0160
     EDDAV:  cpu time     37.8090: real time     38.1167
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9878: real time      3.0061
    MIXING:  cpu time      0.2131: real time      0.2142
    --------------------------------------------
      LOOP:  cpu time     42.5823: real time     42.9178

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1724048E-01  (-0.5973029E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5273521 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.567254     -0.317718 electrons x Angstroem
 Tr[quadrupol]     -1483.830015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031876 eV
 added-field ion interaction          7.390445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81265E-01    rms(broyden)= 0.81265E-01
  rms(prec ) = 0.98592E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0628
 15.0410 10.0955 10.0955  7.2790  7.2790  4.2062  2.8616  1.8823  1.8823  1.6068
  1.6068  1.5108  1.5108  0.3862  0.3862  1.0693  1.0693  0.0157  0.0449  0.0449
  0.0516  0.1232  0.1374  0.8604  0.8604  0.7039  0.7039  0.9960  0.9201  0.9201
  0.7614  0.7614  0.3845  0.7210  0.7210  0.5640  0.5640  0.6154  0.6335  0.6335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.69831187
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90350.03466385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21920929
  PAW double counting   =     10804.69240647   -10829.60153190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1553.36890216
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.56608033 eV

  energy without entropy =     -237.56608033  energy(sigma->0) =     -237.56608033


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




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


    POTLOK:  cpu time      1.5532: real time      1.5630
    SETDIJ:  cpu time      0.0185: real time      0.0186
     EDDAV:  cpu time     37.9661: real time     38.3247
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9535: real time      2.9781
    MIXING:  cpu time      0.2026: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time     42.6942: real time     43.0889

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.8996995E-02  (-0.1045197E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5271939 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.572403     -0.320602 electrons x Angstroem
 Tr[quadrupol]     -1483.719046

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.032458 eV
 added-field ion interaction          7.457531 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81087E-01    rms(broyden)= 0.81087E-01
  rms(prec ) = 0.98282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0646
 15.7403  9.8501  9.8501  7.7494  7.7494  4.2110  2.8984  1.9506  1.9506  1.5967
  1.5967  1.4905  1.4905  0.6584  0.6584  1.0912  1.0912  0.2359  0.2359  0.0160
  0.0246  0.0354  0.0790  0.0790  0.7007  0.7007  0.8430  0.8430  0.9137  0.9137
  0.9334  0.7683  0.7683  0.4338  0.7359  0.7359  0.6152  0.5907  0.5907  0.6169
  0.6169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.76481641
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90350.27737141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21951482
  PAW double counting   =     10805.11605099   -10830.02503436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1553.18414974
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.55708334 eV

  energy without entropy =     -237.55708334  energy(sigma->0) =     -237.55708334


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




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


    POTLOK:  cpu time      1.5495: real time      1.5606
    SETDIJ:  cpu time      0.0182: real time      0.0182
     EDDAV:  cpu time     36.8978: real time     37.2144
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9859: real time      3.0080
    MIXING:  cpu time      0.2139: real time      0.2154
    --------------------------------------------
      LOOP:  cpu time     41.6657: real time     42.0170

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1400742E-02  (-0.3002287E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5271987 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.572819     -0.320835 electrons x Angstroem
 Tr[quadrupol]     -1483.679689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.032505 eV
 added-field ion interaction          7.462953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81112E-01    rms(broyden)= 0.81112E-01
  rms(prec ) = 0.98277E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0150
 15.7551  9.7702  9.7702  7.7680  7.7680  4.2036  2.9019  1.9772  1.9772  1.5953
  1.5953  1.4721  1.4721  0.6991  0.6991  1.0812  1.0812  0.1465  0.1465  0.0182
  0.1047  0.1047  0.0237  0.0478  0.1026  0.7012  0.7012  0.9633  0.9145  0.9145
  0.8400  0.8400  0.7718  0.7718  0.7366  0.7366  0.4360  0.6151  0.6002  0.6002
  0.6035  0.6035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.77019096
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90350.33898460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21986027
  PAW double counting   =     10805.29298613   -10830.20201385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1553.12681145
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.55568259 eV

  energy without entropy =     -237.55568259  energy(sigma->0) =     -237.55568259


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




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


    POTLOK:  cpu time      1.5520: real time      1.5607
    SETDIJ:  cpu time      0.0178: real time      0.0179
     EDDAV:  cpu time     27.5673: real time     27.7910
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9596: real time      2.9786
    MIXING:  cpu time      0.2191: real time      0.2202
    --------------------------------------------
      LOOP:  cpu time     32.3162: real time     32.5689

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.2447133E-03  (-0.8273857E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5271854 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.572908     -0.320885 electrons x Angstroem
 Tr[quadrupol]     -1483.671318

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.032515 eV
 added-field ion interaction          7.464111 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81135E-01    rms(broyden)= 0.81135E-01
  rms(prec ) = 0.98292E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0037
 15.6007  9.8067  9.8067  7.7858  7.7858  4.1814  2.9044  2.0167  2.0167  0.9641
  0.9641  1.5629  1.5629  1.4451  1.4451  1.0899  1.0899  0.2460  0.2460  0.0166
  0.0365  0.0298  0.0867  0.0867  0.4656  0.4656  0.7055  0.7055  0.9833  0.8697
  0.8697  0.9276  0.9276  0.7597  0.7597  0.7400  0.7400  0.4567  0.6111  0.6117
  0.6117  0.5858  0.5858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.77133948
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90350.34970349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21995452
  PAW double counting   =     10805.34929390   -10830.25835700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1553.11705525
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.55543788 eV

  energy without entropy =     -237.55543788  energy(sigma->0) =     -237.55543788


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




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


    POTLOK:  cpu time      1.5520: real time      1.5604
    SETDIJ:  cpu time      0.0179: real time      0.0179
     EDDAV:  cpu time     36.2262: real time     36.5402
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9924: real time      3.0110
    MIXING:  cpu time      0.2272: real time      0.2284
    --------------------------------------------
      LOOP:  cpu time     41.0159: real time     41.3583

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2854925E-02  (-0.7595609E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5271153 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.574725     -0.321903 electrons x Angstroem
 Tr[quadrupol]     -1483.627524

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.032721 eV
 added-field ion interaction          7.487787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81153E-01    rms(broyden)= 0.81153E-01
  rms(prec ) = 0.98260E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0924
 17.5675  9.9854  9.9854  8.0035  8.0035  4.3438  3.0663  1.9729  1.9729  1.8937
  1.8937  1.8321  1.5301  1.5301  1.4323  1.0326  1.0326  0.2448  0.2448  0.0161
  0.0384  0.0384  0.0830  0.0842  0.9273  0.9273  0.9522  0.9522  0.9716  0.6982
  0.6982  0.7272  0.7272  0.6728  0.6728  0.4562  0.4562  0.5842  0.5842  0.6938
  0.6938  0.6157  0.6124  0.6124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.79480808
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90350.41528302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22027300
  PAW double counting   =     10805.53463684   -10830.44377080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1553.07233700
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.55258296 eV

  energy without entropy =     -237.55258296  energy(sigma->0) =     -237.55258296


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




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


    POTLOK:  cpu time      1.5522: real time      1.5613
    SETDIJ:  cpu time      0.0201: real time      0.0201
     EDDAV:  cpu time     37.3692: real time     37.6695
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.9539: real time      2.9726
    MIXING:  cpu time      0.2090: real time      0.2108
    --------------------------------------------
      LOOP:  cpu time     42.1051: real time     42.4350

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3047918E-01  (-0.9205323E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5262219 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.593721     -0.332542 electrons x Angstroem
 Tr[quadrupol]     -1482.994801

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.034920 eV
 added-field ion interaction          7.735271 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82076E-01    rms(broyden)= 0.82076E-01
  rms(prec ) = 0.98524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9163
 10.8065 10.8065  9.2334  9.2334  5.0564  2.6296  2.6296  2.1312  2.1312  1.7902
  1.4124  1.4124  1.4818  0.9184  0.9184  0.2634  0.2634  0.0158  0.0538  0.0538
  0.0441  0.0944  1.1457  0.9147  0.9147  0.9509  0.9509  0.5653  0.5653  0.7767
  0.7767  0.8279  0.8279  0.6684  0.6684  0.4076  0.5313  0.5313  0.6570  0.5908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.04009328
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90351.20946303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22546526
  PAW double counting   =     10808.29431483   -10833.20438405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1552.49722001
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.52210378 eV

  energy without entropy =     -237.52210378  energy(sigma->0) =     -237.52210378


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




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


    POTLOK:  cpu time      1.5483: real time      1.5559
    SETDIJ:  cpu time      0.0183: real time      0.0183
     EDDAV:  cpu time     37.5615: real time     37.8975
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9869: real time      3.0085
    MIXING:  cpu time      0.2046: real time      0.2057
    --------------------------------------------
      LOOP:  cpu time     42.3201: real time     42.6865

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1659046E-01  (-0.6750404E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5260355 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.607516     -0.340269 electrons x Angstroem
 Tr[quadrupol]     -1483.039690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.036562 eV
 added-field ion interaction          7.915004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81479E-01    rms(broyden)= 0.81479E-01
  rms(prec ) = 0.97714E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9030
 10.8862 10.8862  9.4092  9.4092  5.0429  2.6835  2.6835  2.1311  2.1311  1.7062
  1.7062  1.5538  1.5538  0.9023  0.9023  1.1611  1.0208  0.9633  0.9633  0.4852
  0.4852  0.0170  0.0170  0.0303  0.0502  0.0858  0.7843  0.7843  0.1923  0.5458
  0.5458  0.6376  0.6376  0.7495  0.7495  0.7726  0.6220  0.6220  0.4962  0.4962
  0.5223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.21818476
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90351.57258528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22794828
  PAW double counting   =     10808.16090310   -10833.06980583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1552.29924830
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.50551333 eV

  energy without entropy =     -237.50551333  energy(sigma->0) =     -237.50551333


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




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


    POTLOK:  cpu time      1.5485: real time      1.5568
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time     35.0585: real time     35.3782
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9525: real time      2.9883
    MIXING:  cpu time      0.2150: real time      0.2168
    --------------------------------------------
      LOOP:  cpu time     39.7945: real time     40.1603

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1346806E-01  (-0.2636785E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5264497 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.595826     -0.333721 electrons x Angstroem
 Tr[quadrupol]     -1483.051474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.035168 eV
 added-field ion interaction          7.762698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81477E-01    rms(broyden)= 0.81477E-01
  rms(prec ) = 0.97890E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9296
 11.0653 11.0653 10.8357  8.3863  5.0298  2.5728  2.5728  2.4887  2.4887  1.8002
  1.8002  1.6159  1.6159  0.9660  0.9660  1.1778  1.1144  1.1144  0.8708  0.8708
  0.2562  0.2562  0.0165  0.0115  0.0361  0.0745  0.0745  0.7480  0.7480  0.5686
  0.5686  0.8398  0.8398  0.8041  0.6457  0.6457  0.4455  0.6752  0.6752  0.5519
  0.5519  0.5916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.06727223
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90351.34258568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22664974
  PAW double counting   =     10807.79001036   -10832.69950967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1552.38990831
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.51898138 eV

  energy without entropy =     -237.51898138  energy(sigma->0) =     -237.51898138


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




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


    POTLOK:  cpu time      1.5567: real time      1.5708
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time     37.8104: real time     38.1132
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9850: real time      3.0048
    MIXING:  cpu time      0.2183: real time      0.2202
    --------------------------------------------
      LOOP:  cpu time     42.5775: real time     42.9161

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.5415331E-02  (-0.1065414E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5266492 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.591342     -0.331210 electrons x Angstroem
 Tr[quadrupol]     -1482.981337

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.034641 eV
 added-field ion interaction          7.704282 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81976E-01    rms(broyden)= 0.81976E-01
  rms(prec ) = 0.98425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9345
 11.3980 11.3980  9.5275  9.5275  4.6969  3.1220  3.1220  2.5586  2.5586  1.6778
  1.6778  1.7599  1.7599  0.9487  0.9487  1.1675  1.1675  1.1690  0.9251  0.9251
  0.3725  0.3725  0.0156  0.0052  0.0356  0.0561  0.0814  0.1980  0.8505  0.8505
  0.7288  0.7288  0.5779  0.5779  0.7943  0.7020  0.7020  0.6640  0.6640  0.4969
  0.4969  0.5882  0.5882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.00938414
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90351.20279701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22579242
  PAW double counting   =     10808.17537117   -10833.08573173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1552.47550564
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.52439671 eV

  energy without entropy =     -237.52439671  energy(sigma->0) =     -237.52439671


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




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


    POTLOK:  cpu time      1.5513: real time      1.5628
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time     39.3271: real time     39.6429
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9570: real time      2.9776
    MIXING:  cpu time      0.2318: real time      0.2333
    --------------------------------------------
      LOOP:  cpu time     44.0867: real time     44.4361

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.3159515E-01  (-0.7451628E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5274123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.566889     -0.317514 electrons x Angstroem
 Tr[quadrupol]     -1482.964885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.031835 eV
 added-field ion interaction          7.385698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83209E-01    rms(broyden)= 0.83209E-01
  rms(prec ) = 0.99926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0643
 15.2276 15.2276  7.4380  7.4380  6.9926  4.4554  2.7799  2.3699  2.3699  1.7957
  1.7957  1.6173  1.6173  1.2483  1.2483  1.0242  1.0242  0.9335  0.9335  1.1583
  0.0165  0.0060  0.0359  0.0714  0.0714  0.2852  0.2852  0.8322  0.8322  0.8467
  0.8467  0.7180  0.7180  0.5678  0.5678  0.7868  0.4105  0.6847  0.6847  0.5907
  0.5907  0.5568  0.5568  0.5732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.69360535
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90350.61096752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22349938
  PAW double counting   =     10808.31882620   -10833.23130819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1552.77873704
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.55599187 eV

  energy without entropy =     -237.55599187  energy(sigma->0) =     -237.55599187


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




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


    POTLOK:  cpu time      1.5539: real time      1.5621
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time     37.1451: real time     37.4527
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9908: real time      3.0099
    MIXING:  cpu time      0.2134: real time      0.2146
    --------------------------------------------
      LOOP:  cpu time     41.9235: real time     42.2597

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2321285E-01  (-0.9162558E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5277974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.549960     -0.308032 electrons x Angstroem
 Tr[quadrupol]     -1483.074073

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.029962 eV
 added-field ion interaction          7.165137 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83906E-01    rms(broyden)= 0.83906E-01
  rms(prec ) = 0.10094E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4949
  8.7766  7.0241  4.5017  2.9974  2.9974  2.4438  2.4438  2.2001  2.2001  2.1422
  1.3968  1.3968  1.5129  1.3524  1.3524  0.7069  0.7069  1.1651  0.0174  0.0743
  0.0743  0.9795  0.9795  0.9567  0.9567  0.1937  0.6001  0.6001  0.7526  0.7526
  0.3777  0.3777  0.8083  0.7329  0.7329  0.4434  0.4434  0.5518  0.5518  0.5219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.47491803
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90350.16021005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22106094
  PAW double counting   =     10807.74917682   -10832.66258647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1553.03065394
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.57920472 eV

  energy without entropy =     -237.57920472  energy(sigma->0) =     -237.57920472


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




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


    POTLOK:  cpu time      1.5377: real time      1.5477
    SETDIJ:  cpu time      0.0165: real time      0.0166
     EDDAV:  cpu time     36.4465: real time     36.7374
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9917: real time      3.0101
    MIXING:  cpu time      0.2039: real time      0.2059
    --------------------------------------------
      LOOP:  cpu time     41.1969: real time     41.5183

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1902547E+02  (-0.1338232E+02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.1093336 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.522223     -0.852594 electrons x Angstroem
 Tr[quadrupol]     -1478.839174

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229545 eV
 added-field ion interaction         19.832228 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34703E+01    rms(broyden)= 0.34703E+01
  rms(prec ) = 0.43741E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4560
  8.8861  6.9130  4.4879  2.7988  2.7988  2.6474  2.4533  2.2527  2.2527  2.1404
  1.4221  1.4221  1.5053  1.3451  1.3451  1.1702  0.7044  0.7044  0.9862  0.9862
  0.9552  0.9552  0.0069  0.0526  0.0526  0.0332  0.1654  0.6021  0.6021  0.7486
  0.7486  0.8085  0.7339  0.7339  0.4034  0.4034  0.4012  0.4256  0.5427  0.5427
  0.5570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.94242555
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90371.45099030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.30195367
  PAW double counting   =     10815.79019690   -10840.65240486
  entropy T*S    EENTRO =        -0.00321290
  eigenvalues    EBANDS =     -1563.36173430
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -256.60467630 eV

  energy without entropy =     -256.60146340  energy(sigma->0) =     -256.60306985


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




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


    POTLOK:  cpu time      1.5414: real time      1.5559
    SETDIJ:  cpu time      0.0178: real time      0.0178
     EDDAV:  cpu time     37.7995: real time     38.1179
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0556: real time      3.0748
    MIXING:  cpu time      0.2126: real time      0.2141
    --------------------------------------------
      LOOP:  cpu time     42.6274: real time     42.9811

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1424936E+02  (-0.6100493E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3077310 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282943     -0.718574 electrons x Angstroem
 Tr[quadrupol]     -1480.625390

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163052 eV
 added-field ion interaction         16.714778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23679E+01    rms(broyden)= 0.23679E+01
  rms(prec ) = 0.28780E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4245
  8.9824  6.8981  4.5105  2.8221  2.7178  2.7178  2.4717  2.2417  2.2417  2.1451
  1.4269  1.4269  1.5124  1.3472  1.3472  0.7031  0.7031  1.1617  0.9571  0.9571
  0.9846  0.9846  0.0021  0.0056  0.0349  0.0504  0.0504  0.1613  0.6011  0.6011
  0.7511  0.7511  0.8088  0.7360  0.7360  0.3999  0.3999  0.3911  0.4358  0.5488
  0.5488  0.5549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.89146891
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90363.82941749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.27194955
  PAW double counting   =     10811.44129416   -10836.31791361
  entropy T*S    EENTRO =        -0.00634958
  eigenvalues    EBANDS =     -1553.63544154
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -242.35531965 eV

  energy without entropy =     -242.34897007  energy(sigma->0) =     -242.35214486


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




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


    POTLOK:  cpu time      1.5429: real time      1.5512
    SETDIJ:  cpu time      0.0205: real time      0.0205
     EDDAV:  cpu time     37.3308: real time     37.6295
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0905: real time      3.1098
    MIXING:  cpu time      0.2206: real time      0.2218
    --------------------------------------------
      LOOP:  cpu time     42.2058: real time     42.5334

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3597214E+01  (-0.8623725E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4025421 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.159519     -0.649445 electrons x Angstroem
 Tr[quadrupol]     -1481.251061

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.133189 eV
 added-field ion interaction         15.106756 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14762E+01    rms(broyden)= 0.14762E+01
  rms(prec ) = 0.17657E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3940
  9.1399  6.7639  4.4979  2.8942  2.8942  2.4966  2.4966  2.2474  2.2474  2.1342
  1.4350  1.4350  1.5250  1.3444  1.3444  1.1661  0.7008  0.7008  0.9521  0.9521
  0.9866  0.9866  0.0052  0.0052  0.0098  0.0478  0.0478  0.0458  0.1612  0.6003
  0.6003  0.7551  0.7551  0.4016  0.4016  0.8054  0.7387  0.7387  0.3731  0.4419
  0.5564  0.5564  0.5555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.31331006
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90361.77235713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.26131068
  PAW double counting   =     10809.20497536   -10834.08580383
  entropy T*S    EENTRO =        -0.00741579
  eigenvalues    EBANDS =     -1550.50121490
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.75810560 eV

  energy without entropy =     -238.75068981  energy(sigma->0) =     -238.75439771


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




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


    POTLOK:  cpu time      1.5602: real time      1.5688
    SETDIJ:  cpu time      0.0181: real time      0.0182
     EDDAV:  cpu time     35.5859: real time     35.8820
       DOS:  cpu time      0.0126: real time      0.0127
    CHARGE:  cpu time      3.0268: real time      3.0574
    MIXING:  cpu time      0.2328: real time      0.2341
    --------------------------------------------
      LOOP:  cpu time     40.4364: real time     40.7731

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1603898E+01  (-0.2197307E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5220031 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.975372     -0.546304 electrons x Angstroem
 Tr[quadrupol]     -1483.802430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094244 eV
 added-field ion interaction         12.707600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60161E-01    rms(broyden)= 0.60053E-01
  rms(prec ) = 0.73765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4058
 10.3499  5.6778  4.0035  4.0035  2.9453  2.9453  2.7923  2.3060  2.0245  1.7119
  1.1871  1.1871  1.4776  1.4776  1.3705  1.3705  1.1508  0.6381  0.6381  0.9723
  0.9723  0.9958  0.9958  0.0527  0.0527  0.0117  0.0117  0.0367  0.0367  0.1491
  0.7982  0.7982  0.5931  0.5931  0.3790  0.3790  0.8013  0.7456  0.7456  0.3749
  0.4367  0.5622  0.5622  0.5407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.95309929
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90356.31924974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.23394316
  PAW double counting   =     10802.77782374   -10827.66024605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1551.96866844
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15420809 eV

  energy without entropy =     -237.15420809  energy(sigma->0) =     -237.15420809


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




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


    POTLOK:  cpu time      1.5596: real time      1.5686
    SETDIJ:  cpu time      0.0155: real time      0.0155
     EDDAV:  cpu time     34.6963: real time     34.9742
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0360: real time      3.0553
    MIXING:  cpu time      0.2085: real time      0.2101
    --------------------------------------------
      LOOP:  cpu time     39.5163: real time     39.8243

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.5278285E-03  (-0.7158164E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4938821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.035587     -0.580030 electrons x Angstroem
 Tr[quadrupol]     -1482.908162

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.106239 eV
 added-field ion interaction         13.492104 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16472E+00    rms(broyden)= 0.16472E+00
  rms(prec ) = 0.17852E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2406
  5.1866  3.7986  2.7640  2.7640  2.6252  2.3211  2.3211  2.2776  2.2776  1.3115
  1.3115  1.5305  1.5305  1.3808  1.3808  0.9214  0.9214  1.0258  1.0258  1.0910
  0.6778  0.6778  0.0074  0.0074  0.0227  0.0591  0.8595  0.8595  0.6482  0.6482
  0.7545  0.7545  0.2813  0.3155  0.3877  0.5956  0.5956  0.5233  0.5233  0.6594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72560799
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90357.66810410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21987054
  PAW double counting   =     10806.65017851   -10831.53470011
  entropy T*S    EENTRO =        -0.00032979
  eigenvalues    EBANDS =     -1551.37529324
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15368026 eV

  energy without entropy =     -237.15335047  energy(sigma->0) =     -237.15351536


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




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


    POTLOK:  cpu time      1.5868: real time      1.5947
    SETDIJ:  cpu time      0.0161: real time      0.0161
     EDDAV:  cpu time     36.9280: real time     37.2224
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0450: real time      3.0669
    MIXING:  cpu time      0.2051: real time      0.2065
    --------------------------------------------
      LOOP:  cpu time     41.7815: real time     42.1071

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5626595E+01  (-0.4338899E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.2075685 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.428396     -0.800042 electrons x Angstroem
 Tr[quadrupol]     -1488.206707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202120 eV
 added-field ion interaction         18.609814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27593E+01    rms(broyden)= 0.27593E+01
  rms(prec ) = 0.34285E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2667
  6.6164  4.0845  2.9360  2.9360  2.6763  2.4360  2.4360  2.3010  2.3010  1.5599
  1.5599  1.3358  1.3358  1.3647  1.3647  0.9146  0.9146  0.1080  0.1080  0.0299
  0.0076  0.0076  0.0198  1.0129  1.0129  0.7133  0.7133  1.0199  0.6323  0.6323
  0.8052  0.8052  0.7462  0.7462  0.3721  0.3821  0.6666  0.6666  0.5222  0.5222
  0.6076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.74743717
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90352.17902434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22511872
  PAW double counting   =     10811.13214464   -10836.00203774
  entropy T*S    EENTRO =        -0.00282297
  eigenvalues    EBANDS =     -1567.53018062
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -242.78027521 eV

  energy without entropy =     -242.77745224  energy(sigma->0) =     -242.77886373


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




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


    POTLOK:  cpu time      1.5818: real time      1.5909
    SETDIJ:  cpu time      0.0160: real time      0.0161
     EDDAV:  cpu time     34.4311: real time     34.7170
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0148: real time      3.0363
    MIXING:  cpu time      0.2126: real time      0.2138
    --------------------------------------------
      LOOP:  cpu time     39.2568: real time     39.5746

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.5668909E+01  (-0.4420839E+01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4930704 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.146898     -0.642376 electrons x Angstroem
 Tr[quadrupol]     -1488.706888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130305 eV
 added-field ion interaction         14.942328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10713E+00    rms(broyden)= 0.10705E+00
  rms(prec ) = 0.12273E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2654
  6.9149  4.1125  3.1883  2.9285  2.9285  2.3830  2.3830  2.4451  2.3641  1.5943
  1.5943  1.3620  1.3620  1.3588  1.3588  0.9306  0.9306  1.0261  1.0261  0.7115
  0.7115  0.1069  0.1069  0.0251  0.0067  0.0067  0.0198  0.0715  0.8814  0.8814
  0.8797  0.6213  0.6213  0.7341  0.7341  0.3808  0.3808  0.6957  0.6957  0.5619
  0.5619  0.5592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.15176541
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90347.59712214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20831811
  PAW double counting   =     10807.20877205   -10832.09115582
  entropy T*S    EENTRO =        -0.00507642
  eigenvalues    EBANDS =     -1562.81595762
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11136648 eV

  energy without entropy =     -237.10629006  energy(sigma->0) =     -237.10882827


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




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


    POTLOK:  cpu time      1.5509: real time      1.5593
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time     35.5510: real time     35.8631
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9897: real time      3.0093
    MIXING:  cpu time      0.2247: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time     40.3348: real time     40.6762

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3981494E+00  (-0.5671548E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5295065 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.591969     -0.331561 electrons x Angstroem
 Tr[quadrupol]     -1476.656839

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.034714 eV
 added-field ion interaction          7.712446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89560E-01    rms(broyden)= 0.89553E-01
  rms(prec ) = 0.10417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3219
  9.1107  4.8189  3.6193  2.4863  2.4863  2.5161  2.5161  2.3188  2.3188  1.4993
  1.4993  1.6219  1.6219  1.2942  1.2942  1.3408  0.8101  0.8101  0.9118  0.9118
  0.9684  0.9684  0.6117  0.6117  0.0219  0.0073  0.0073  0.0231  0.0829  0.0829
  0.1674  0.8361  0.8175  0.8175  0.6863  0.6863  0.5796  0.5796  0.3258  0.6911
  0.4238  0.5183  0.5183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.01747436
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90356.34476314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21499699
  PAW double counting   =     10818.28536198   -10843.22857371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1547.28310234
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.50951592 eV

  energy without entropy =     -237.50951592  energy(sigma->0) =     -237.50951592


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




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


    POTLOK:  cpu time      1.5692: real time      1.5790
    SETDIJ:  cpu time      0.0178: real time      0.0178
     EDDAV:  cpu time     35.9947: real time     36.2852
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9618: real time      2.9834
    MIXING:  cpu time      0.2270: real time      0.2282
    --------------------------------------------
      LOOP:  cpu time     40.7707: real time     41.0939

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2312131E-01  (-0.8763425E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5265037 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.713292     -0.399514 electrons x Angstroem
 Tr[quadrupol]     -1486.770143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.050402 eV
 added-field ion interaction          9.293101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76970E-01    rms(broyden)= 0.76969E-01
  rms(prec ) = 0.95777E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3391
  9.7162  4.8094  3.6123  2.6353  2.5737  2.5737  2.3213  2.3213  2.2762  2.2762
  1.4928  1.4928  1.4135  1.4135  1.3272  1.3272  0.9178  0.9178  0.0219  0.0090
  0.0090  0.0212  0.0829  0.0829  1.0038  1.0038  0.6524  0.6524  0.8226  0.8226
  0.1635  0.6429  0.6429  0.8228  0.8228  0.8124  0.8124  0.5591  0.5591  0.6806
  0.3389  0.4169  0.5208  0.5208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.58244159
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.34533148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16653465
  PAW double counting   =     10806.18905550   -10831.10407948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1560.85034796
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.53263723 eV

  energy without entropy =     -237.53263723  energy(sigma->0) =     -237.53263723


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




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


    POTLOK:  cpu time      1.5581: real time      1.5663
    SETDIJ:  cpu time      0.0163: real time      0.0163
     EDDAV:  cpu time     35.5760: real time     35.8731
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9862: real time      3.0080
    MIXING:  cpu time      0.2102: real time      0.2117
    --------------------------------------------
      LOOP:  cpu time     40.3471: real time     40.6757

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1018955E+00  (-0.1929032E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5245476 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.835504     -0.467964 electrons x Angstroem
 Tr[quadrupol]     -1488.607996

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.069153 eV
 added-field ion interaction         10.885332 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72462E-01    rms(broyden)= 0.72462E-01
  rms(prec ) = 0.91064E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2728
  7.9949  4.6268  3.6573  2.5055  2.3718  2.1874  2.1874  2.1217  1.7878  1.7878
  1.4075  1.4075  1.2415  1.2415  1.1727  1.1727  0.9924  0.9924  0.0700  0.0700
  0.0182  0.0107  0.0107  0.0258  0.6789  0.6789  0.3131  0.3131  0.7150  0.7150
  0.6319  0.6319  0.8162  0.8162  0.8048  0.4423  0.6355  0.5514  0.5514  0.5530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.15592234
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.61618188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16928272
  PAW double counting   =     10801.88795508   -10826.78916544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1563.06764451
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43074175 eV

  energy without entropy =     -237.43074175  energy(sigma->0) =     -237.43074175


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




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


    POTLOK:  cpu time      1.5599: real time      1.5704
    SETDIJ:  cpu time      0.0163: real time      0.0164
     EDDAV:  cpu time     35.7273: real time     36.0541
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9479: real time      2.9808
    MIXING:  cpu time      0.2055: real time      0.2071
    --------------------------------------------
      LOOP:  cpu time     40.4575: real time     40.8293

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4717115E-01  (-0.8065420E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5245003 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892386     -0.499824 electrons x Angstroem
 Tr[quadrupol]     -1488.687662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078889 eV
 added-field ion interaction         11.626424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70587E-01    rms(broyden)= 0.70587E-01
  rms(prec ) = 0.88681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2666
  7.7421  4.6355  3.9145  2.5341  2.3956  2.1739  2.1739  2.1309  1.8380  1.8380
  1.3910  1.3910  1.2513  1.2513  1.2409  1.2409  0.9646  0.9646  0.0580  0.0580
  0.0146  0.0126  0.0126  0.0367  0.7101  0.7101  0.7743  0.7743  0.8491  0.8491
  0.5796  0.5796  0.7238  0.7238  0.3117  0.3117  0.4344  0.6353  0.5988  0.5503
  0.5503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.88727758
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.91618001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17831232
  PAW double counting   =     10803.48038050   -10828.38077381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1563.46167713
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38357060 eV

  energy without entropy =     -237.38357060  energy(sigma->0) =     -237.38357060


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




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


    POTLOK:  cpu time      1.5604: real time      1.5722
    SETDIJ:  cpu time      0.0180: real time      0.0180
     EDDAV:  cpu time     39.6294: real time     40.3488
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9841: real time      3.0081
    MIXING:  cpu time      0.2127: real time      0.2138
    --------------------------------------------
      LOOP:  cpu time     44.4050: real time     45.1612

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.2418960E-01  (-0.1648389E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5236145 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.933749     -0.522991 electrons x Angstroem
 Tr[quadrupol]     -1489.363015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086372 eV
 added-field ion interaction         12.165318 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68863E-01    rms(broyden)= 0.68863E-01
  rms(prec ) = 0.87021E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2765
  7.7119  4.6797  4.2575  2.5245  2.2436  2.2436  2.3961  2.1231  1.9848  1.9848
  1.3400  1.3400  1.3414  1.3414  1.2562  1.2562  0.9479  0.9479  0.8940  0.8940
  0.0498  0.0498  0.0146  0.0131  0.0131  0.0438  0.6828  0.6828  0.7461  0.7461
  0.5727  0.5727  0.3050  0.3050  0.7935  0.7935  0.7972  0.6393  0.5653  0.5653
  0.4489  0.5028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.41868896
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.48335773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18256026
  PAW double counting   =     10803.17828413   -10828.07584839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1564.40879818
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35938100 eV

  energy without entropy =     -237.35938100  energy(sigma->0) =     -237.35938100


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




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


    POTLOK:  cpu time      1.5702: real time      1.5787
    SETDIJ:  cpu time      0.0150: real time      0.0150
     EDDAV:  cpu time     35.5284: real time     35.8309
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9573: real time      2.9760
    MIXING:  cpu time      0.2190: real time      0.2201
    --------------------------------------------
      LOOP:  cpu time     40.2902: real time     40.6210

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.3879693E-01  (-0.1489718E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5228596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.979334     -0.548523 electrons x Angstroem
 Tr[quadrupol]     -1489.568444

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095011 eV
 added-field ion interaction         12.759219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67616E-01    rms(broyden)= 0.67616E-01
  rms(prec ) = 0.85466E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3094
  7.6153  5.1964  4.4482  2.5676  2.3675  2.3675  2.4281  2.3942  1.9707  1.9158
  1.2719  1.2719  1.4671  1.4671  1.2756  1.2756  1.0928  1.0928  1.0992  0.0555
  0.0555  0.0129  0.0132  0.0132  0.0339  0.8354  0.8354  0.7685  0.7685  0.6614
  0.6614  0.6025  0.6025  0.3312  0.3312  0.8591  0.7743  0.7743  0.4474  0.5365
  0.5365  0.6393  0.5688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.00395112
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.52059157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18133858
  PAW double counting   =     10802.92525832   -10827.81969626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1564.91993420
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.32058407 eV

  energy without entropy =     -237.32058407  energy(sigma->0) =     -237.32058407


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




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


    POTLOK:  cpu time      1.5750: real time      1.5838
    SETDIJ:  cpu time      0.0159: real time      0.0159
     EDDAV:  cpu time     35.5983: real time     35.8785
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9874: real time      3.0087
    MIXING:  cpu time      0.2281: real time      0.2294
    --------------------------------------------
      LOOP:  cpu time     40.4048: real time     40.7166

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.5092374E-01  (-0.3751785E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5218685 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.043769     -0.584613 electrons x Angstroem
 Tr[quadrupol]     -1489.877255

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107925 eV
 added-field ion interaction         13.598703 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66418E-01    rms(broyden)= 0.66418E-01
  rms(prec ) = 0.83684E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3212
  7.6398  5.4570  4.5168  2.8287  2.4853  2.4258  2.2519  2.2519  2.1591  1.7824
  1.7824  1.4422  1.4422  1.3419  1.3419  1.0846  1.0846  1.1192  1.1192  0.8504
  0.8504  0.0572  0.0572  0.0128  0.0131  0.0131  0.0364  0.6724  0.6724  0.8156
  0.8156  0.5884  0.5884  0.3164  0.3164  0.8354  0.8354  0.7670  0.7670  0.4471
  0.5077  0.5077  0.6216  0.6117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83052149
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.63449056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18072289
  PAW double counting   =     10802.82859415   -10827.71869862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1565.58539961
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.26966033 eV

  energy without entropy =     -237.26966033  energy(sigma->0) =     -237.26966033


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




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


    POTLOK:  cpu time      1.5729: real time      1.5829
    SETDIJ:  cpu time      0.0187: real time      0.0187
     EDDAV:  cpu time     36.4405: real time     36.7500
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9591: real time      2.9825
    MIXING:  cpu time      0.2096: real time      0.2115
    --------------------------------------------
      LOOP:  cpu time     41.2012: real time     41.5459

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1641131E-01  (-0.1610431E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5218331 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.067746     -0.598043 electrons x Angstroem
 Tr[quadrupol]     -1490.102727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112940 eV
 added-field ion interaction         13.911095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65658E-01    rms(broyden)= 0.65658E-01
  rms(prec ) = 0.82754E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2624
  6.2031  5.0844  3.7590  2.7307  2.5157  2.3628  2.1961  1.9023  1.8405  1.8405
  1.6206  1.6206  1.2871  1.2871  0.9181  0.9181  1.0704  1.0704  0.7619  0.7619
  0.0575  0.0575  0.0114  0.0120  0.0120  0.0332  0.9347  0.8653  0.6746  0.6746
  0.7027  0.7027  0.5292  0.5292  0.3102  0.6348  0.6348  0.4717  0.4717  0.4246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.13789752
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.66055782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18397957
  PAW double counting   =     10802.83364850   -10827.72261042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1565.85469631
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.25324902 eV

  energy without entropy =     -237.25324902  energy(sigma->0) =     -237.25324902


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




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


    POTLOK:  cpu time      1.5752: real time      1.5851
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time     39.5559: real time     39.9141
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9929: real time      3.0121
    MIXING:  cpu time      0.2052: real time      0.2063
    --------------------------------------------
      LOOP:  cpu time     44.3497: real time     44.7381

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.6704468E-02  (-0.1096355E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5216522 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.077140     -0.603304 electrons x Angstroem
 Tr[quadrupol]     -1490.153202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114936 eV
 added-field ion interaction         14.033486 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65608E-01    rms(broyden)= 0.65608E-01
  rms(prec ) = 0.82631E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2948
  6.3930  5.1775  4.2906  2.5751  2.5611  2.5611  2.2626  2.0034  1.8764  1.8764
  1.5680  1.5680  1.5018  1.5018  0.9514  0.9514  1.0802  1.0802  0.7423  0.7423
  0.0596  0.0596  0.0108  0.0117  0.0117  0.0303  0.7920  0.7920  0.3590  0.3590
  0.5931  0.5931  0.8854  0.8854  0.7524  0.7524  0.6612  0.6612  0.5384  0.5384
  0.4755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.25829291
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.48628975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18325732
  PAW double counting   =     10802.73199112   -10827.62137076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1566.14151533
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.24654455 eV

  energy without entropy =     -237.24654455  energy(sigma->0) =     -237.24654455


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




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


    POTLOK:  cpu time      1.5782: real time      1.5865
    SETDIJ:  cpu time      0.0158: real time      0.0159
     EDDAV:  cpu time     35.3345: real time     35.6132
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9587: real time      2.9832
    MIXING:  cpu time      0.2147: real time      0.2161
    --------------------------------------------
      LOOP:  cpu time     40.1025: real time     40.4155

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.2642349E-01  (-0.7315526E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5208743 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.113287     -0.623550 electrons x Angstroem
 Tr[quadrupol]     -1490.331966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122780 eV
 added-field ion interaction         14.504428 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65212E-01    rms(broyden)= 0.65212E-01
  rms(prec ) = 0.81934E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3217
  6.3354  5.4706  4.4117  2.7260  2.7260  2.5769  2.3115  2.1474  2.1474  1.9689
  1.4729  1.4729  1.4436  1.4436  0.9461  0.9461  0.0494  0.0494  0.0122  0.0121
  0.0121  0.0304  1.2147  1.1274  1.1274  0.7632  0.7632  1.0855  0.3700  0.3700
  0.5690  0.5690  0.8947  0.6324  0.6324  0.7756  0.7756  0.7577  0.7577  0.5742
  0.5742  0.4643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.72139108
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.55285335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18513334
  PAW double counting   =     10802.51782618   -10827.40563620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1566.51507206
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.22012106 eV

  energy without entropy =     -237.22012106  energy(sigma->0) =     -237.22012106


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




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


    POTLOK:  cpu time      1.5736: real time      1.5833
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time     36.9049: real time     37.2207
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9839: real time      3.0023
    MIXING:  cpu time      0.2207: real time      0.2218
    --------------------------------------------
      LOOP:  cpu time     41.7028: real time     42.0479

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2739673E-01  (-0.1357244E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5202265 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.145663     -0.641684 electrons x Angstroem
 Tr[quadrupol]     -1490.260616

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130025 eV
 added-field ion interaction         14.926237 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64581E-01    rms(broyden)= 0.64581E-01
  rms(prec ) = 0.80895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3559
  6.3854  5.4945  4.9374  3.4650  2.5756  2.5756  2.5066  2.1362  1.7226  1.7226
  1.8922  1.8922  1.8284  1.4520  1.4520  0.9314  0.9314  0.0398  0.0398  0.0137
  0.0123  0.0123  0.0305  0.7745  0.7745  1.0601  1.0601  0.5595  0.5595  0.3771
  0.3771  0.9440  0.9440  0.6579  0.6579  0.8266  0.8266  0.7724  0.7724  0.7191
  0.5608  0.5608  0.4674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.13595545
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.15008531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19041599
  PAW double counting   =     10802.80071677   -10827.68664184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1566.31217534
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.19272433 eV

  energy without entropy =     -237.19272433  energy(sigma->0) =     -237.19272433


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      1.5732: real time      1.5812
    SETDIJ:  cpu time      0.0228: real time      0.0229
     EDDAV:  cpu time     38.9019: real time     39.2231
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9524: real time      2.9739
    MIXING:  cpu time      0.2271: real time      0.2286
    --------------------------------------------
      LOOP:  cpu time     43.6778: real time     44.0301

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1774024E-01  (-0.7649391E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5199208 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.165128     -0.652586 electrons x Angstroem
 Tr[quadrupol]     -1490.222720

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134480 eV
 added-field ion interaction         15.179825 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63668E-01    rms(broyden)= 0.63668E-01
  rms(prec ) = 0.79766E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3507
  5.9626  5.9626  4.8837  3.7446  2.5605  2.5236  2.5236  2.2823  2.1359  1.7359
  1.7359  1.8100  1.8100  1.0474  1.0474  1.2263  1.2263  1.0188  1.0188  0.8065
  0.8065  0.0519  0.0519  0.0129  0.0125  0.0125  0.0297  1.0413  1.0413  0.3841
  0.3841  0.4910  0.4910  0.6388  0.6388  0.7529  0.7529  0.8104  0.8104  0.7676
  0.7676  0.5679  0.5679  0.4828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.38508796
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.59113117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19412124
  PAW double counting   =     10802.81011488   -10827.69490437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1566.10736257
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.17498409 eV

  energy without entropy =     -237.17498409  energy(sigma->0) =     -237.17498409


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.5734: real time      1.5816
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time     36.9691: real time     37.2598
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9931: real time      3.0120
    MIXING:  cpu time      0.2104: real time      0.2115
    --------------------------------------------
      LOOP:  cpu time     41.7648: real time     42.0839

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2026326E-01  (-0.5418419E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5193423 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.189248     -0.666096 electrons x Angstroem
 Tr[quadrupol]     -1490.286052

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140106 eV
 added-field ion interaction         15.494082 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62673E-01    rms(broyden)= 0.62673E-01
  rms(prec ) = 0.78588E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3875
  7.7519  5.6742  4.3781  3.8105  2.5547  2.2513  2.1052  1.9018  1.9018  1.7571
  1.7571  1.4767  1.4767  1.4232  1.4232  1.0958  1.0958  0.8665  0.8665  0.0143
  0.0122  0.0122  0.0099  0.0333  0.2538  0.2538  0.5120  0.5120  0.7502  0.7502
  0.5082  0.5082  0.5362  0.6436  0.6436  0.8975  0.7496  0.7496  0.8069  0.7744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.69371923
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.84449062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19521614
  PAW double counting   =     10802.66997614   -10827.55345584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1566.14477583
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15472083 eV

  energy without entropy =     -237.15472083  energy(sigma->0) =     -237.15472083


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.5715: real time      1.5799
    SETDIJ:  cpu time      0.0207: real time      0.0208
     EDDAV:  cpu time     36.6367: real time     36.9493
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9647: real time      2.9827
    MIXING:  cpu time      0.2045: real time      0.2059
    --------------------------------------------
      LOOP:  cpu time     41.3984: real time     41.7390

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2076135E-01  (-0.8328455E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5189790 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.212020     -0.678850 electrons x Angstroem
 Tr[quadrupol]     -1490.290090

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145523 eV
 added-field ion interaction         15.790763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61682E-01    rms(broyden)= 0.61682E-01
  rms(prec ) = 0.77342E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4481
 10.5799  5.5372  4.0892  4.0892  2.5567  2.2835  2.0875  1.9101  1.9101  1.8378
  1.8378  1.4768  1.4768  1.4924  1.4924  0.9303  0.9303  0.0144  0.0438  0.0122
  0.0122  0.0109  1.0077  1.0077  0.4323  0.4323  0.2997  0.3191  0.6972  0.6972
  0.8570  0.8570  0.6456  0.6456  0.5492  0.5492  0.6796  0.6796  0.8175  0.8175
  0.7711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.98498262
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.21049934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19506021
  PAW double counting   =     10802.92149305   -10827.80383706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1566.05024890
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13395948 eV

  energy without entropy =     -237.13395948  energy(sigma->0) =     -237.13395948


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.5740: real time      1.5820
    SETDIJ:  cpu time      0.0202: real time      0.0202
     EDDAV:  cpu time     37.1586: real time     37.4472
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.0165: real time      3.0396
    MIXING:  cpu time      0.2098: real time      0.2162
    --------------------------------------------
      LOOP:  cpu time     41.9795: real time     42.3057

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2838281E-01  (-0.1358605E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5180837 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245206     -0.697438 electrons x Angstroem
 Tr[quadrupol]     -1490.349322

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153601 eV
 added-field ion interaction         16.223118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60356E-01    rms(broyden)= 0.60356E-01
  rms(prec ) = 0.75655E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4990
 12.7997  5.5906  4.1302  4.1302  2.5596  2.3239  2.0704  2.0704  2.0277  1.8390
  1.8390  1.4347  1.4347  1.4537  1.4537  1.1652  1.1652  0.0733  0.0733  0.0146
  0.0205  0.0101  0.0101  1.1084  0.5784  0.5784  0.8297  0.8297  0.3339  0.7735
  0.7735  0.5053  0.5053  0.6444  0.6444  0.8424  0.8424  0.8412  0.7779  0.5318
  0.6634  0.6634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.40926003
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.64530529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19758150
  PAW double counting   =     10803.35240832   -10828.23332385
  entropy T*S    EENTRO =        -0.00001778
  eigenvalues    EBANDS =     -1566.01526955
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10557667 eV

  energy without entropy =     -237.10555889  energy(sigma->0) =     -237.10556778


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      1.5731: real time      1.5818
    SETDIJ:  cpu time      0.0162: real time      0.0163
     EDDAV:  cpu time     37.3124: real time     37.6264
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9971: real time      3.0167
    MIXING:  cpu time      0.2206: real time      0.2219
    --------------------------------------------
      LOOP:  cpu time     42.1200: real time     42.4636

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1243913E-01  (-0.1160369E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4946094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.276482     -0.714955 electrons x Angstroem
 Tr[quadrupol]     -1490.405364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161414 eV
 added-field ion interaction         16.630596 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76342E-01    rms(broyden)= 0.76340E-01
  rms(prec ) = 0.89637E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4769
 12.7936  5.6068  4.4777  4.0121  2.5749  2.3241  2.0692  2.0692  2.0208  1.8489
  1.8489  1.4562  1.4562  1.4541  1.4541  1.1564  1.1564  0.0593  0.0593  0.0139
  0.0064  0.0101  0.0101  0.0882  1.0857  0.6572  0.6572  0.7883  0.7883  0.8228
  0.8228  0.4733  0.4733  0.8547  0.8547  0.6795  0.6795  0.4971  0.4971  0.5466
  0.8266  0.7708  0.7055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.80892523
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.11152581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20032956
  PAW double counting   =     10803.70942911   -10828.58891859
  entropy T*S    EENTRO =        -0.00605999
  eigenvalues    EBANDS =     -1565.93440699
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09313754 eV

  energy without entropy =     -237.08707755  energy(sigma->0) =     -237.09010754


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.5736: real time      1.5820
    SETDIJ:  cpu time      0.0153: real time      0.0153
     EDDAV:  cpu time     34.4913: real time     34.7644
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0233: real time      3.0421
    MIXING:  cpu time      0.2296: real time      0.2309
    --------------------------------------------
      LOOP:  cpu time     39.3337: real time     39.6353

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1884883E-02  (-0.1241474E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4977362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.274006     -0.713568 electrons x Angstroem
 Tr[quadrupol]     -1490.402646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160788 eV
 added-field ion interaction         16.598341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63590E-01    rms(broyden)= 0.63590E-01
  rms(prec ) = 0.73188E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4644
 13.0859  5.6970  4.4783  4.0770  2.6724  2.2992  2.0883  2.0883  2.0729  1.8423
  1.8423  1.4676  1.4676  1.4484  1.4484  1.1603  1.1603  0.0742  0.0742  0.0135
  0.0135  0.0127  0.0127  0.0423  1.0927  0.2030  0.6597  0.6597  0.7964  0.7964
  0.8030  0.8030  0.9064  0.9064  0.4780  0.4780  0.4874  0.4874  0.6966  0.6966
  0.8566  0.7437  0.6221  0.6221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.77729544
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.13189732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19964076
  PAW double counting   =     10803.46346382   -10828.34288107
  entropy T*S    EENTRO =        -0.00606611
  eigenvalues    EBANDS =     -1565.87989812
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09125266 eV

  energy without entropy =     -237.08518655  energy(sigma->0) =     -237.08821960


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      1.5696: real time      1.5780
    SETDIJ:  cpu time      0.0215: real time      0.0215
     EDDAV:  cpu time     42.0066: real time     42.3453
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9945: real time      3.0135
    MIXING:  cpu time      0.2099: real time      0.2112
    --------------------------------------------
      LOOP:  cpu time     46.8026: real time     47.1700

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.1508396E-04  (-0.2437462E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4975950 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.274035     -0.713585 electrons x Angstroem
 Tr[quadrupol]     -1490.402251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160796 eV
 added-field ion interaction         16.598725 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63692E-01    rms(broyden)= 0.63692E-01
  rms(prec ) = 0.73362E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3891
 12.7403  5.1561  3.2909  3.2909  2.2289  2.1696  2.1696  1.9433  1.6681  1.6681
  1.4928  1.4928  1.3908  1.3908  1.2509  1.2509  0.8990  0.8990  0.9824  0.7986
  0.7986  0.7899  0.7899  0.5871  0.5871  0.6845  0.6845  0.5924  0.5924  0.4664
  0.3263  0.2198  0.0991  0.0991  0.0143  0.0143  0.0207  0.0006  0.0119  0.0119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.77767159
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.13185017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19964813
  PAW double counting   =     10803.46826445   -10828.34768666
  entropy T*S    EENTRO =        -0.00606880
  eigenvalues    EBANDS =     -1565.88033623
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09126774 eV

  energy without entropy =     -237.08519894  energy(sigma->0) =     -237.08823334


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.5680: real time      1.5776
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time     36.6903: real time     37.0273
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0225: real time      3.0433
    MIXING:  cpu time      0.2061: real time      0.2072
    --------------------------------------------
      LOOP:  cpu time     41.5073: real time     41.8758

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5785835E-02  (-0.1145892E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4924217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281280     -0.717643 electrons x Angstroem
 Tr[quadrupol]     -1490.356701

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162630 eV
 added-field ion interaction         16.693116 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83972E-01    rms(broyden)= 0.83972E-01
  rms(prec ) = 0.10037E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3538
 12.4621  5.1648  3.2339  3.2339  2.2119  2.2119  2.1264  1.9296  1.7491  1.7491
  1.4703  1.4703  1.4775  1.4775  1.1802  1.1802  0.8969  0.8969  0.8118  0.8118
  0.3044  0.3044  0.9824  0.4860  0.4860  0.6912  0.6912  0.6041  0.6041  0.8148
  0.7821  0.4592  0.3811  0.0540  0.0206  0.0206  0.0153  0.0168  0.0168  0.0127
  0.0127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.87022879
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.21895363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19999151
  PAW double counting   =     10803.64467849   -10828.52392914
  entropy T*S    EENTRO =        -0.00568513
  eigenvalues    EBANDS =     -1565.89247441
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09705358 eV

  energy without entropy =     -237.09136845  energy(sigma->0) =     -237.09421101


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.5690: real time      1.5773
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time     38.0115: real time     38.3174
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9855: real time      3.0088
    MIXING:  cpu time      0.2123: real time      0.2141
    --------------------------------------------
      LOOP:  cpu time     42.7968: real time     43.1363

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.6675811E-02  (-0.2051633E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4884903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286133     -0.720361 electrons x Angstroem
 Tr[quadrupol]     -1490.280913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163864 eV
 added-field ion interaction         16.756343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94771E-01    rms(broyden)= 0.94771E-01
  rms(prec ) = 0.11377E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3121
 12.0632  5.0522  3.2277  3.2277  2.2043  2.2043  2.1648  1.9253  1.7907  1.6018
  1.6018  1.5146  1.5146  1.4009  1.1695  1.1695  0.3220  0.3220  0.8173  0.8173
  0.8801  0.8801  0.9656  0.5042  0.5042  0.8273  0.7639  0.6913  0.6913  0.6022
  0.6022  0.4596  0.3814  0.0844  0.0324  0.0324  0.0202  0.0245  0.0245  0.0065
  0.0093  0.0093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.93222141
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.33980934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19906589
  PAW double counting   =     10803.73292757   -10828.61161703
  entropy T*S    EENTRO =        -0.00638290
  eigenvalues    EBANDS =     -1565.83922495
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10372939 eV

  energy without entropy =     -237.09734649  energy(sigma->0) =     -237.10053794


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.5674: real time      1.5780
    SETDIJ:  cpu time      0.0195: real time      0.0195
     EDDAV:  cpu time     36.2372: real time     36.5476
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0625: real time      3.0820
    MIXING:  cpu time      0.2203: real time      0.2216
    --------------------------------------------
      LOOP:  cpu time     41.1075: real time     41.4493

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3361927E-01  (-0.8687917E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4704867 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.300256     -0.728271 electrons x Angstroem
 Tr[quadrupol]     -1490.202414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167483 eV
 added-field ion interaction         16.940343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15341E+00    rms(broyden)= 0.15341E+00
  rms(prec ) = 0.19146E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2912
 12.2157  5.0104  3.1641  3.1641  2.1773  2.1773  2.0306  2.0306  1.6423  1.6423
  1.7949  1.5426  1.5426  1.4041  1.1525  1.1525  0.8424  0.8424  0.8834  0.8834
  0.9897  0.4778  0.4778  0.8324  0.7631  0.6898  0.6898  0.5982  0.5982  0.4380
  0.4380  0.4549  0.3789  0.1292  0.1292  0.0338  0.0218  0.0218  0.0224  0.0103
  0.0103  0.0096  0.0096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.11260350
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.76690960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20019145
  PAW double counting   =     10803.96980975   -10828.84774555
  entropy T*S    EENTRO =        -0.00794293
  eigenvalues    EBANDS =     -1565.62644524
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13734866 eV

  energy without entropy =     -237.12940573  energy(sigma->0) =     -237.13337719


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.5709: real time      1.5793
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time     34.2061: real time     34.4773
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0232: real time      3.0423
    MIXING:  cpu time      0.2271: real time      0.2284
    --------------------------------------------
      LOOP:  cpu time     39.0443: real time     39.3442

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1816242E-01  (-0.8060652E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4809412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.289514     -0.722254 electrons x Angstroem
 Tr[quadrupol]     -1490.046654

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164726 eV
 added-field ion interaction         16.800383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11488E+00    rms(broyden)= 0.11488E+00
  rms(prec ) = 0.14094E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3078
 12.5785  5.0620  3.1689  3.1689  2.1547  2.1547  2.0309  2.0309  1.5636  1.5636
  1.7262  1.7262  1.4800  1.4800  1.1021  1.1021  1.1590  1.1590  0.8054  0.8054
  0.8780  0.8780  0.9893  0.8383  0.5439  0.5439  0.7568  0.6654  0.6654  0.5657
  0.5657  0.4532  0.4181  0.2453  0.2453  0.0965  0.0965  0.0171  0.0171  0.0100
  0.0100  0.0072  0.0063  0.0063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.97539931
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90347.12552470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20325685
  PAW double counting   =     10803.93687496   -10828.81523766
  entropy T*S    EENTRO =        -0.00721771
  eigenvalues    EBANDS =     -1565.11582723
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11918623 eV

  energy without entropy =     -237.11196853  energy(sigma->0) =     -237.11557738


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.5682: real time      1.5776
    SETDIJ:  cpu time      0.0205: real time      0.0205
     EDDAV:  cpu time     36.8998: real time     37.2111
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0580: real time      3.0774
    MIXING:  cpu time      0.2112: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time     41.7581: real time     42.0996

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3590136E-02  (-0.3416760E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4776847 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290497     -0.722805 electrons x Angstroem
 Tr[quadrupol]     -1490.115349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164978 eV
 added-field ion interaction         16.813190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12675E+00    rms(broyden)= 0.12675E+00
  rms(prec ) = 0.15614E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2440
 11.4660  3.3160  3.3160  2.8758  2.2328  2.2328  1.8183  1.8183  1.7402  1.7402
  1.5599  1.5599  1.2013  1.2013  1.1681  1.1681  1.0053  1.0053  0.9180  0.5963
  0.5963  0.7507  0.7507  0.6712  0.6712  0.4213  0.4213  0.2310  0.2310  0.4295
  0.2834  0.2203  0.0456  0.0456  0.0139  0.0101  0.0101  0.0064  0.0057  0.0057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.98795530
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90347.13663025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20455172
  PAW double counting   =     10803.91326508   -10828.79148441
  entropy T*S    EENTRO =        -0.00768150
  eigenvalues    EBANDS =     -1565.12184225
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12277637 eV

  energy without entropy =     -237.11509487  energy(sigma->0) =     -237.11893562


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.5690: real time      1.5777
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time     34.4148: real time     34.6979
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9988: real time      3.0202
    MIXING:  cpu time      0.2063: real time      0.2080
    --------------------------------------------
      LOOP:  cpu time     39.2088: real time     39.5238

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1321023E-01  (-0.2141987E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4864365 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282860     -0.718528 electrons x Angstroem
 Tr[quadrupol]     -1490.089430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163031 eV
 added-field ion interaction         16.713704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10029E+00    rms(broyden)= 0.10029E+00
  rms(prec ) = 0.12098E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2313
 11.5011  3.2460  3.2460  2.7898  2.3073  2.3073  1.9861  1.3790  1.3790  1.6976
  1.6976  1.5369  1.5369  1.5551  1.1633  1.1633  1.0684  1.0684  0.9166  0.7819
  0.7326  0.6880  0.6880  0.6312  0.6312  0.4655  0.4655  0.4154  0.4154  0.2871
  0.2028  0.2028  0.1206  0.1206  0.0243  0.0185  0.0185  0.0098  0.0098  0.0061
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.89041576
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90347.03526831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20497309
  PAW double counting   =     10803.90904623   -10828.78779384
  entropy T*S    EENTRO =        -0.00631784
  eigenvalues    EBANDS =     -1565.11371117
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10956613 eV

  energy without entropy =     -237.10324830  energy(sigma->0) =     -237.10640722


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.5699: real time      1.5777
    SETDIJ:  cpu time      0.0175: real time      0.0176
     EDDAV:  cpu time     36.0448: real time     36.3286
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0201: real time      3.0413
    MIXING:  cpu time      0.2114: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time     40.8643: real time     41.1784

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7208821E-02  (-0.1177055E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4922450 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.274620     -0.713913 electrons x Angstroem
 Tr[quadrupol]     -1490.000479

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160943 eV
 added-field ion interaction         16.606347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84495E-01    rms(broyden)= 0.84495E-01
  rms(prec ) = 0.10128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2490
 11.6416  3.6652  3.6652  2.8104  2.3423  2.3423  1.4789  1.4789  2.0231  2.0231
  1.4674  1.4674  1.5233  1.5233  1.0023  1.0023  1.1566  0.9566  0.9566  0.5646
  0.5646  0.8190  0.8190  0.7806  0.6941  0.6603  0.6603  0.1955  0.4537  0.4537
  0.4438  0.2650  0.1896  0.1896  0.0668  0.0382  0.0061  0.0061  0.0162  0.0162
  0.0136  0.0136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.78514640
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.93127913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20313273
  PAW double counting   =     10803.97764440   -10828.85675454
  entropy T*S    EENTRO =        -0.00553166
  eigenvalues    EBANDS =     -1565.10380547
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10235731 eV

  energy without entropy =     -237.09682566  energy(sigma->0) =     -237.09959149


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.5670: real time      1.5771
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time     37.7724: real time     38.0872
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9957: real time      3.0155
    MIXING:  cpu time      0.2218: real time      0.2231
    --------------------------------------------
      LOOP:  cpu time     42.5765: real time     42.9224

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1148373E-01  (-0.7086043E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4985794 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.255665     -0.703296 electrons x Angstroem
 Tr[quadrupol]     -1489.701869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156192 eV
 added-field ion interaction         16.359383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58832E-01    rms(broyden)= 0.58832E-01
  rms(prec ) = 0.67788E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2543
 11.7089  3.6942  3.6942  2.7169  2.4483  2.4483  1.9619  1.9619  1.3280  1.3280
  1.5779  1.5779  1.5807  1.5807  1.0702  1.0702  1.0973  1.0973  0.5407  0.5407
  0.9247  0.9247  0.8247  0.8247  0.7339  0.6487  0.6487  0.5527  0.5527  0.4226
  0.4226  0.4285  0.4285  0.2505  0.1045  0.1045  0.0518  0.0154  0.0152  0.0152
  0.0067  0.0067  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54293363
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.95086362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19919178
  PAW double counting   =     10804.15382355   -10829.03375248
  entropy T*S    EENTRO =        -0.00579949
  eigenvalues    EBANDS =     -1564.82549689
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09087358 eV

  energy without entropy =     -237.08507409  energy(sigma->0) =     -237.08797384


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.5685: real time      1.5780
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time     37.7886: real time     38.1028
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0229: real time      3.0438
    MIXING:  cpu time      0.2289: real time      0.2304
    --------------------------------------------
      LOOP:  cpu time     42.6258: real time     42.9720

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1351567E-02  (-0.4682954E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048871 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250689     -0.700509 electrons x Angstroem
 Tr[quadrupol]     -1489.633962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154957 eV
 added-field ion interaction         16.294556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38500E-01    rms(broyden)= 0.38499E-01
  rms(prec ) = 0.40860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2538
 12.1019  3.9270  3.4059  2.8030  2.4286  2.4286  1.9508  1.9508  1.5901  1.5901
  1.5751  1.5751  1.1185  1.1185  1.1313  1.1313  1.1160  1.1160  0.8455  0.8455
  0.9799  0.9799  0.7580  0.7580  0.7788  0.6530  0.6530  0.4704  0.4704  0.5322
  0.5322  0.4459  0.4459  0.3737  0.2610  0.1026  0.1026  0.0521  0.0187  0.0159
  0.0159  0.0068  0.0068  0.0034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.47934238
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.90229114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19816370
  PAW double counting   =     10804.20439987   -10829.08456458
  entropy T*S    EENTRO =        -0.00489070
  eigenvalues    EBANDS =     -1564.80877149
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08952201 eV

  energy without entropy =     -237.08463132  energy(sigma->0) =     -237.08707667


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.5656: real time      1.5748
    SETDIJ:  cpu time      0.0182: real time      0.0182
     EDDAV:  cpu time     33.0774: real time     33.3575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9960: real time      3.0145
    MIXING:  cpu time      0.2108: real time      0.2120
    --------------------------------------------
      LOOP:  cpu time     37.8685: real time     38.1775

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3380400E-03  (-0.3874464E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5021836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252889     -0.701741 electrons x Angstroem
 Tr[quadrupol]     -1489.646788

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155502 eV
 added-field ion interaction         16.323226 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45158E-01    rms(broyden)= 0.45158E-01
  rms(prec ) = 0.49688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3057
 11.8209  3.6719  3.6719  2.4997  1.6921  1.6921  2.2079  2.0365  2.0365  1.9482
  1.9482  1.6433  1.3768  1.3768  1.1937  1.1937  1.0273  1.0273  1.1641  0.8754
  0.8754  0.7436  0.6580  0.6580  0.6129  0.6129  0.4284  0.4284  0.3377  0.2536
  0.2536  0.0790  0.0790  0.0365  0.0093  0.0152  0.0152  0.0146  0.0064  0.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.50746647
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.71655995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19757325
  PAW double counting   =     10804.45793278   -10829.33818642
  entropy T*S    EENTRO =        -0.00537311
  eigenvalues    EBANDS =     -1565.02180302
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08986005 eV

  energy without entropy =     -237.08448695  energy(sigma->0) =     -237.08717350


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.5653: real time      1.5743
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time     37.7942: real time     38.1172
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0181: real time      3.0422
    MIXING:  cpu time      0.2060: real time      0.2074
    --------------------------------------------
      LOOP:  cpu time     42.6048: real time     42.9624

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4664516E-02  (-0.1647774E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4933138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260987     -0.706277 electrons x Angstroem
 Tr[quadrupol]     -1489.653634

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157519 eV
 added-field ion interaction         16.428722 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77667E-01    rms(broyden)= 0.77667E-01
  rms(prec ) = 0.93470E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3274
 11.9737  3.7375  3.7375  2.6030  1.6071  1.6071  2.2503  2.0273  2.0273  1.9246
  1.9246  1.6384  1.6384  1.5742  1.5742  1.2356  1.2356  1.0275  1.0275  1.0767
  0.7941  0.7941  0.7818  0.7818  0.6420  0.6420  0.4576  0.4576  0.4137  0.4137
  0.2765  0.2765  0.0409  0.0618  0.0618  0.0256  0.0256  0.0074  0.0074  0.0111
  0.0035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.61094614
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.77355866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19778243
  PAW double counting   =     10804.32181426   -10829.20143163
  entropy T*S    EENTRO =        -0.00549299
  eigenvalues    EBANDS =     -1565.07367407
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09452457 eV

  energy without entropy =     -237.08903158  energy(sigma->0) =     -237.09177808


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.5641: real time      1.5737
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time     34.1907: real time     34.4709
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9836: real time      3.0020
    MIXING:  cpu time      0.2117: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time     38.9692: real time     39.2788

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4516891E-02  (-0.6632629E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5007043 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.254044     -0.702388 electrons x Angstroem
 Tr[quadrupol]     -1489.587106

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155789 eV
 added-field ion interaction         16.338275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49251E-01    rms(broyden)= 0.49251E-01
  rms(prec ) = 0.55359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3205
 11.7188  3.9946  3.5138  2.5726  1.6468  1.6468  2.0535  2.0535  2.1811  1.9916
  1.9916  1.7266  1.7266  1.6067  1.6067  1.1459  1.1459  1.2030  1.2030  1.0760
  0.7918  0.7918  0.7808  0.7808  0.6438  0.6438  0.4908  0.4908  0.4426  0.4426
  0.4543  0.3351  0.3351  0.0436  0.0612  0.0612  0.0167  0.0167  0.0134  0.0092
  0.0092  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.52222842
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.71088698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19712194
  PAW double counting   =     10804.25580101   -10829.13563262
  entropy T*S    EENTRO =        -0.00548445
  eigenvalues    EBANDS =     -1565.04224495
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09000768 eV

  energy without entropy =     -237.08452323  energy(sigma->0) =     -237.08726546


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.5694: real time      1.5781
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time     35.3251: real time     35.6226
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0114: real time      3.0390
    MIXING:  cpu time      0.2182: real time      0.2201
    --------------------------------------------
      LOOP:  cpu time     40.1386: real time     40.4742

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1121723E-04  (-0.1690630E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5009967 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253475     -0.702069 electrons x Angstroem
 Tr[quadrupol]     -1489.567401

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155648 eV
 added-field ion interaction         16.330862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48185E-01    rms(broyden)= 0.48185E-01
  rms(prec ) = 0.53959E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3137
 11.6282  3.9100  3.4296  2.5011  2.1753  2.1753  1.6804  1.6804  2.2007  2.2007
  2.0641  1.7023  1.7023  1.5896  1.5896  1.2533  1.2533  1.1666  1.1666  1.0771
  0.7076  0.7076  0.8005  0.8005  0.7831  0.7831  0.5834  0.5834  0.4416  0.4416
  0.4263  0.4263  0.3030  0.3030  0.0912  0.0440  0.0347  0.0347  0.0141  0.0141
  0.0022  0.0082  0.0082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.51495689
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.59980850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19626338
  PAW double counting   =     10804.23569084   -10829.11539916
  entropy T*S    EENTRO =        -0.00545571
  eigenvalues    EBANDS =     -1565.14533416
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08999646 eV

  energy without entropy =     -237.08454075  energy(sigma->0) =     -237.08726861


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.5629: real time      1.5749
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time     36.4245: real time     36.7102
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9849: real time      3.0045
    MIXING:  cpu time      0.2300: real time      0.2313
    --------------------------------------------
      LOOP:  cpu time     41.2223: real time     41.5409

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1429138E-02  (-0.1645935E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5135152 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241619     -0.695429 electrons x Angstroem
 Tr[quadrupol]     -1489.438841

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152717 eV
 added-field ion interaction         16.176395 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41764E-01    rms(broyden)= 0.41763E-01
  rms(prec ) = 0.50346E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3604
 11.3234  5.1523  3.4522  2.2860  2.2860  2.3340  2.3340  2.2155  2.2155  1.4418
  1.4418  2.1819  2.0326  1.6963  1.6963  1.5037  1.5037  1.1828  1.1828  0.8040
  0.8040  1.0699  0.8104  0.8104  0.8477  0.7873  0.6441  0.6441  0.5900  0.5900
  0.4323  0.4323  0.3889  0.3073  0.1414  0.1414  0.0277  0.0287  0.0287  0.0245
  0.0245  0.0070  0.0070  0.0030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.36342001
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.19750965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19370196
  PAW double counting   =     10803.96614966   -10828.84614193
  entropy T*S    EENTRO =        -0.00266941
  eigenvalues    EBANDS =     -1565.39746618
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09142560 eV

  energy without entropy =     -237.08875619  energy(sigma->0) =     -237.09009090


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.5649: real time      1.5738
    SETDIJ:  cpu time      0.0184: real time      0.0184
     EDDAV:  cpu time     35.5801: real time     35.8659
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0876: real time      3.1063
    MIXING:  cpu time      0.2219: real time      0.2232
    --------------------------------------------
      LOOP:  cpu time     40.4734: real time     40.7882

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1667392E-01  (-0.3173933E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4916042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.273616     -0.713350 electrons x Angstroem
 Tr[quadrupol]     -1489.527668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160690 eV
 added-field ion interaction         16.593266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81472E-01    rms(broyden)= 0.81472E-01
  rms(prec ) = 0.98801E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3622
 11.3830  3.7194  3.1998  3.1998  2.9371  2.3394  2.1970  2.1970  1.9163  1.9163
  1.9763  1.3245  1.3245  1.7023  1.2670  1.2670  0.6191  0.6191  0.9973  0.9973
  1.0532  0.8111  0.8111  0.8407  0.8407  0.6286  0.6286  0.5755  0.3674  0.4130
  0.1396  0.1396  0.0327  0.0327  0.0338  0.0152  0.0004  0.0057  0.0057  0.0112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.77231863
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.25892498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19348361
  PAW double counting   =     10803.76711098   -10828.64479369
  entropy T*S    EENTRO =        -0.00517044
  eigenvalues    EBANDS =     -1565.76121360
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10809952 eV

  energy without entropy =     -237.10292909  energy(sigma->0) =     -237.10551431


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.5671: real time      1.5776
    SETDIJ:  cpu time      0.2185: real time      0.2191
     EDDAV:  cpu time     34.2214: real time     34.4885
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9903: real time      3.0088
    MIXING:  cpu time      0.2050: real time      0.2062
    --------------------------------------------
      LOOP:  cpu time     39.2028: real time     39.5007

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1142554E-01  (-0.7960602E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4928698 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260366     -0.705929 electrons x Angstroem
 Tr[quadrupol]     -1489.535724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157364 eV
 added-field ion interaction         16.420636 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79798E-01    rms(broyden)= 0.79798E-01
  rms(prec ) = 0.96315E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3522
 10.8390  3.7263  3.7263  3.5396  2.4278  2.4278  2.4471  2.0390  2.0390  2.1783
  1.6851  1.6851  1.3150  1.3150  1.5005  1.1779  1.1779  1.0106  1.0106  0.9049
  0.9049  0.8396  0.8396  0.5909  0.5909  0.6821  0.6821  0.5478  0.3798  0.3798
  0.3806  0.1449  0.1449  0.0464  0.0464  0.0309  0.0095  0.0014  0.0071  0.0071
  0.0095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.60301449
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.76549638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19061417
  PAW double counting   =     10803.45659457   -10828.33436800
  entropy T*S    EENTRO =        -0.00519893
  eigenvalues    EBANDS =     -1566.07092385
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09667398 eV

  energy without entropy =     -237.09147505  energy(sigma->0) =     -237.09407451


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.5696: real time      1.5781
    SETDIJ:  cpu time      0.0163: real time      0.0164
     EDDAV:  cpu time     35.3644: real time     35.6519
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0191: real time      3.0379
    MIXING:  cpu time      0.2149: real time      0.2160
    --------------------------------------------
      LOOP:  cpu time     40.1849: real time     40.5007

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.5111526E-02  (-0.3379575E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4976745 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.254864     -0.702847 electrons x Angstroem
 Tr[quadrupol]     -1489.468858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155993 eV
 added-field ion interaction         16.348946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60379E-01    rms(broyden)= 0.60379E-01
  rms(prec ) = 0.70379E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3280
  8.3601  5.4421  3.3630  3.3630  2.4608  2.4608  2.4479  2.1182  2.1182  2.1741
  1.9063  1.9063  1.3822  1.3822  1.3980  1.0916  1.0916  1.1878  1.1878  0.9423
  0.9423  0.8653  0.8653  0.4669  0.4669  0.7093  0.7093  0.6898  0.5016  0.5016
  0.4554  0.3600  0.1832  0.1285  0.0370  0.0370  0.0239  0.0239  0.0121  0.0009
  0.0086  0.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.53269622
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.43257673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18887788
  PAW double counting   =     10803.28422468   -10828.16226816
  entropy T*S    EENTRO =        -0.00555849
  eigenvalues    EBANDS =     -1566.32604781
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09156245 eV

  energy without entropy =     -237.08600396  energy(sigma->0) =     -237.08878321


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.5679: real time      1.5760
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time     36.1834: real time     36.4925
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9862: real time      3.0092
    MIXING:  cpu time      0.2221: real time      0.2237
    --------------------------------------------
      LOOP:  cpu time     40.9802: real time     41.3220

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1177647E-02  (-0.4831450E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5021367 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251986     -0.701235 electrons x Angstroem
 Tr[quadrupol]     -1489.409435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155278 eV
 added-field ion interaction         16.311455 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44472E-01    rms(broyden)= 0.44472E-01
  rms(prec ) = 0.49035E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3296
  7.4451  6.7673  3.4699  3.4699  2.4536  2.4536  2.3927  2.1172  2.1172  2.1983
  1.9461  1.9461  1.2514  1.2514  1.3095  1.3095  1.4031  1.2231  1.2231  0.9278
  0.9278  0.9430  0.5143  0.5143  0.8334  0.8334  0.6686  0.6686  0.4958  0.4958
  0.5056  0.2457  0.2457  0.3545  0.0800  0.0556  0.0556  0.0172  0.0172  0.0130
  0.0098  0.0002  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.49591969
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.96579730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18555566
  PAW double counting   =     10803.14996421   -10828.02809724
  entropy T*S    EENTRO =        -0.00516221
  eigenvalues    EBANDS =     -1566.75185757
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09038481 eV

  energy without entropy =     -237.08522260  energy(sigma->0) =     -237.08780370


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.5728: real time      1.5816
    SETDIJ:  cpu time      0.0176: real time      0.0177
     EDDAV:  cpu time     35.1533: real time     35.4297
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0178: real time      3.0384
    MIXING:  cpu time      0.2291: real time      0.2317
    --------------------------------------------
      LOOP:  cpu time     39.9912: real time     40.2996

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2285339E-02  (-0.2046218E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4963233 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.255905     -0.703430 electrons x Angstroem
 Tr[quadrupol]     -1489.326408

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156252 eV
 added-field ion interaction         16.362516 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65510E-01    rms(broyden)= 0.65510E-01
  rms(prec ) = 0.77464E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3006
  6.5123  6.5123  3.4723  3.4723  2.5688  2.5342  2.5342  2.1256  2.1256  2.1774
  1.9800  1.9800  1.4424  1.4424  1.1530  1.1530  1.3084  1.1999  1.1999  0.7031
  0.7031  0.9919  0.9919  0.1589  0.9354  0.8300  0.8300  0.6739  0.6739  0.4979
  0.4979  0.4996  0.2668  0.2668  0.3871  0.1671  0.1671  0.0249  0.0249  0.0161
  0.0050  0.0083  0.0083  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54600656
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.62675784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18285981
  PAW double counting   =     10803.04940926   -10827.92720147
  entropy T*S    EENTRO =        -0.00550564
  eigenvalues    EBANDS =     -1567.14057078
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09267015 eV

  energy without entropy =     -237.08716451  energy(sigma->0) =     -237.08991733


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.5687: real time      1.5797
    SETDIJ:  cpu time      0.0189: real time      0.0191
     EDDAV:  cpu time     34.3747: real time     34.6898
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9940: real time      3.0134
    MIXING:  cpu time      0.2109: real time      0.2120
    --------------------------------------------
      LOOP:  cpu time     39.1677: real time     39.5145

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1792575E-02  (-0.1464251E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5017910 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252087     -0.701292 electrons x Angstroem
 Tr[quadrupol]     -1489.277458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155303 eV
 added-field ion interaction         16.312774 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45535E-01    rms(broyden)= 0.45535E-01
  rms(prec ) = 0.50551E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3159
  9.4096  3.5201  2.6689  2.6689  2.0457  2.0457  2.0597  2.0597  2.2676  2.1390
  2.0269  1.9271  1.4327  1.4327  1.1514  1.1514  1.2026  1.2026  1.1007  1.1007
  0.0174  0.0169  0.0169  0.0246  0.0030  0.0030  0.1973  0.3606  0.3606  0.3261
  0.5978  0.5978  0.7352  0.7352  0.5305  0.5305  0.6840  0.6840  0.7995  0.7995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.49721342
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.19058230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18008067
  PAW double counting   =     10802.85657298   -10827.73445656
  entropy T*S    EENTRO =        -0.00518686
  eigenvalues    EBANDS =     -1567.52360888
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09087757 eV

  energy without entropy =     -237.08569071  energy(sigma->0) =     -237.08828414


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.5953: real time      1.6039
    SETDIJ:  cpu time      0.0166: real time      0.0166
     EDDAV:  cpu time     35.5747: real time     35.8728
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0758: real time      3.0967
    MIXING:  cpu time      0.2047: real time      0.2058
    --------------------------------------------
      LOOP:  cpu time     40.4676: real time     40.7963

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9818612E+00  (-0.8788731E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3563954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.394159     -0.780866 electrons x Angstroem
 Tr[quadrupol]     -1488.243911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192547 eV
 added-field ion interaction         18.163753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11276E+01    rms(broyden)= 0.11276E+01
  rms(prec ) = 0.13811E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2778
  9.4287  3.5344  2.8165  1.9922  1.9922  2.3703  2.3703  2.3862  1.9838  1.9838
  2.1097  1.6640  1.6640  1.0823  1.0823  1.2923  1.2390  1.2390  0.9918  0.9918
  0.0183  0.0248  0.0248  0.0047  0.0004  0.0064  0.0640  0.6507  0.6507  0.2231
  0.3485  0.3485  0.3458  0.6557  0.6557  0.4977  0.4977  0.8379  0.8379  0.7449
  0.7357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.31094869
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90339.06935454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13462443
  PAW double counting   =     10801.88475328   -10826.75238457
  entropy T*S    EENTRO =        -0.00647323
  eigenvalues    EBANDS =     -1575.40394281
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.07273879 eV

  energy without entropy =     -238.06626557  energy(sigma->0) =     -238.06950218


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      1.5795: real time      1.5884
    SETDIJ:  cpu time      0.0197: real time      0.0199
     EDDAV:  cpu time     34.1803: real time     34.4673
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0481: real time      3.0672
    MIXING:  cpu time      0.2115: real time      0.2126
    --------------------------------------------
      LOOP:  cpu time     39.0397: real time     39.3560

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1558887E+00  (-0.1335104E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3591329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.370580     -0.767660 electrons x Angstroem
 Tr[quadrupol]     -1488.091382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186089 eV
 added-field ion interaction         17.856561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10907E+01    rms(broyden)= 0.10907E+01
  rms(prec ) = 0.13348E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2549
  9.7501  3.6506  2.7362  1.9943  1.9943  2.4524  2.3430  2.3430  2.1090  1.9374
  1.9374  1.6473  1.6473  1.1136  1.1136  1.2583  1.1789  1.1789  1.0274  1.0274
  0.8460  0.8460  0.7592  0.7592  0.6378  0.6378  0.6582  0.6582  0.2908  0.2908
  0.5058  0.5058  0.3657  0.2932  0.0667  0.0471  0.0471  0.0167  0.0167  0.0060
  0.0113  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.01021483
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90341.62937472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14933627
  PAW double counting   =     10802.85057720   -10827.72046703
  entropy T*S    EENTRO =        -0.00742698
  eigenvalues    EBANDS =     -1572.39879957
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.91685006 eV

  energy without entropy =     -237.90942308  energy(sigma->0) =     -237.91313657


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      1.5728: real time      1.5825
    SETDIJ:  cpu time      0.0184: real time      0.0185
     EDDAV:  cpu time     35.4930: real time     35.8176
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0206: real time      3.0416
    MIXING:  cpu time      0.2203: real time      0.2214
    --------------------------------------------
      LOOP:  cpu time     40.3255: real time     40.6821

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.8134606E+00  (-0.9111113E+00)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4935583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.232709     -0.690438 electrons x Angstroem
 Tr[quadrupol]     -1487.362283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150533 eV
 added-field ion interaction         16.060305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10044E+00    rms(broyden)= 0.10040E+00
  rms(prec ) = 0.11537E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2663
  9.8704  3.6823  2.7758  2.4790  2.3845  2.3845  1.9644  1.9644  2.2355  1.9224
  1.9224  1.8418  1.8418  1.1312  1.1312  1.2825  1.2825  1.2576  0.9642  0.9642
  0.6079  0.6079  0.9424  0.9424  0.8891  0.6652  0.6652  0.7577  0.6823  0.3157
  0.3157  0.5158  0.3862  0.3862  0.2954  0.0601  0.0601  0.0201  0.0201  0.0122
  0.0092  0.0092  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.24951453
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90342.69516908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15821414
  PAW double counting   =     10803.08383171   -10827.96214330
  entropy T*S    EENTRO =        -0.00247661
  eigenvalues    EBANDS =     -1568.76425083
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10338950 eV

  energy without entropy =     -237.10091289  energy(sigma->0) =     -237.10215119


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.5849: real time      1.5938
    SETDIJ:  cpu time      0.0162: real time      0.0162
     EDDAV:  cpu time     34.8469: real time     35.1394
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      3.0593: real time      3.0794
    MIXING:  cpu time      0.2272: real time      0.2284
    --------------------------------------------
      LOOP:  cpu time     39.7351: real time     40.0579

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4211266E+00  (-0.3381227E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4063650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.338248     -0.749550 electrons x Angstroem
 Tr[quadrupol]     -1488.394239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177413 eV
 added-field ion interaction         17.435312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74094E+00    rms(broyden)= 0.74093E+00
  rms(prec ) = 0.90431E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2569
 10.4081  3.6477  2.8952  2.1235  2.1235  2.4518  2.3688  2.3688  2.2328  1.9125
  1.9125  1.8106  1.8106  1.1513  1.1513  1.2346  1.2346  1.2063  0.8899  0.8899
  0.8849  0.8849  0.8867  0.8052  0.8052  0.3470  0.3470  0.5383  0.5383  0.6320
  0.6320  0.5829  0.5829  0.1467  0.3891  0.2847  0.0875  0.0294  0.0294  0.0215
  0.0043  0.0033  0.0033  0.0113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.59764222
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90340.10053290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15763770
  PAW double counting   =     10802.97988576   -10827.85312627
  entropy T*S    EENTRO =        -0.00910630
  eigenvalues    EBANDS =     -1573.12600628
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.52451612 eV

  energy without entropy =     -237.51540982  energy(sigma->0) =     -237.51996297


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      1.5896: real time      1.5979
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time     35.5651: real time     35.8595
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      3.0862: real time      3.1060
    MIXING:  cpu time      0.2102: real time      0.2114
    --------------------------------------------
      LOOP:  cpu time     40.4657: real time     40.7894

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1668145E+00  (-0.4623371E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4215647 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.317953     -0.738183 electrons x Angstroem
 Tr[quadrupol]     -1488.346255

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172072 eV
 added-field ion interaction         17.170902 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66234E+00    rms(broyden)= 0.66234E+00
  rms(prec ) = 0.80814E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2137
  9.5784  3.1801  3.1801  2.4012  2.4012  2.1213  2.1213  1.9307  1.9307  1.6967
  1.6967  1.4643  1.4643  0.8609  0.8609  1.1118  1.1118  1.0892  1.0892  0.9014
  0.6992  0.6992  0.1984  0.7843  0.5137  0.5137  0.5719  0.5719  0.4553  0.4553
  0.3391  0.3391  0.0847  0.0383  0.0383  0.0307  0.0127  0.0039  0.0039  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.33857268
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90340.30017812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15910757
  PAW double counting   =     10803.02134958   -10827.89582397
  entropy T*S    EENTRO =        -0.00918473
  eigenvalues    EBANDS =     -1572.50063455
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35770160 eV

  energy without entropy =     -237.34851686  energy(sigma->0) =     -237.35310923


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      1.5696: real time      1.5777
    SETDIJ:  cpu time      0.0167: real time      0.0168
     EDDAV:  cpu time     35.4949: real time     35.8034
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0596: real time      3.0799
    MIXING:  cpu time      0.2059: real time      0.2069
    --------------------------------------------
      LOOP:  cpu time     40.3472: real time     40.6852

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1135635E+01  (-0.4036756E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3177935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.400577     -0.784461 electrons x Angstroem
 Tr[quadrupol]     -1488.388619

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194324 eV
 added-field ion interaction         18.247369 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12418E+01    rms(broyden)= 0.12418E+01
  rms(prec ) = 0.15378E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1835
  9.3765  3.1965  3.1965  2.3896  2.3896  2.1462  2.1462  1.9212  1.9212  1.6821
  1.6821  1.3743  1.3743  1.2718  0.8948  0.8948  1.1387  1.0201  1.0201  0.7461
  0.7461  0.8784  0.8575  0.2106  0.5706  0.5706  0.5038  0.5038  0.4302  0.4302
  0.3675  0.3675  0.0898  0.0898  0.0378  0.0378  0.0326  0.0073  0.0073  0.0014
  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.39278791
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90341.96845641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16837697
  PAW double counting   =     10803.60146357   -10828.47202149
  entropy T*S    EENTRO =        -0.00976026
  eigenvalues    EBANDS =     -1573.03481677
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.49333653 eV

  energy without entropy =     -238.48357627  energy(sigma->0) =     -238.48845640


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      1.5808: real time      1.5893
    SETDIJ:  cpu time      0.0167: real time      0.0168
     EDDAV:  cpu time     33.5741: real time     33.8399
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0667: real time      3.0867
    MIXING:  cpu time      0.2123: real time      0.2136
    --------------------------------------------
      LOOP:  cpu time     38.4513: real time     38.7468

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.4087014E+00  (-0.2385166E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3552277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.374570     -0.769895 electrons x Angstroem
 Tr[quadrupol]     -1487.926912

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187174 eV
 added-field ion interaction         17.908544 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11108E+01    rms(broyden)= 0.11108E+01
  rms(prec ) = 0.13662E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1563
  9.3559  3.3261  3.3261  2.4823  2.2371  2.1074  2.1074  1.9930  1.9930  1.7278
  1.7278  1.0998  1.0998  1.1388  1.1388  1.2038  0.9262  0.9262  1.0261  1.0261
  0.6118  0.6118  0.8685  0.1937  0.7234  0.5024  0.5024  0.5665  0.4471  0.4471
  0.3529  0.3529  0.0800  0.0800  0.0847  0.0847  0.0324  0.0196  0.0196  0.0073
  0.0027  0.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.06111319
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90340.51683900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15780485
  PAW double counting   =     10803.34596036   -10828.21794932
  entropy T*S    EENTRO =        -0.00718049
  eigenvalues    EBANDS =     -1573.73663469
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.08463515 eV

  energy without entropy =     -238.07745466  energy(sigma->0) =     -238.08104491


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      1.5852: real time      1.5936
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time     35.0789: real time     35.3757
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0598: real time      3.0858
    MIXING:  cpu time      0.2181: real time      0.2204
    --------------------------------------------
      LOOP:  cpu time     39.9620: real time     40.2954

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.3763387E+00  (-0.3956253E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3771419 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364252     -0.764115 electrons x Angstroem
 Tr[quadrupol]     -1488.965581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184375 eV
 added-field ion interaction         17.774114 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90663E+00    rms(broyden)= 0.90663E+00
  rms(prec ) = 0.11128E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1609
 10.0084  3.3231  3.3231  2.4044  2.1010  2.1010  2.0976  1.9947  1.9947  1.7984
  1.7984  1.3646  1.3646  1.0899  1.0899  1.0598  1.0598  0.9182  0.9182  0.6022
  0.6022  0.8853  0.8261  0.7578  0.2428  0.2130  0.2130  0.4829  0.4829  0.5653
  0.5653  0.5228  0.4492  0.4492  0.0890  0.0890  0.0153  0.0153  0.0156  0.0156
  0.0039  0.0015  0.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.92948234
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90340.95504212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17104900
  PAW double counting   =     10803.44478546   -10828.31950191
  entropy T*S    EENTRO =        -0.00859596
  eigenvalues    EBANDS =     -1572.79956315
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.70829641 eV

  energy without entropy =     -237.69970045  energy(sigma->0) =     -237.70399843


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      1.5736: real time      1.5835
    SETDIJ:  cpu time      0.0187: real time      0.0187
     EDDAV:  cpu time     34.6692: real time     34.9633
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0851: real time      3.1072
    MIXING:  cpu time      0.2275: real time      0.2289
    --------------------------------------------
      LOOP:  cpu time     39.5745: real time     39.9022

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1186640E+01  (-0.2628051E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3058157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.423978     -0.797568 electrons x Angstroem
 Tr[quadrupol]     -1488.766941

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200872 eV
 added-field ion interaction         18.552255 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12950E+01    rms(broyden)= 0.12950E+01
  rms(prec ) = 0.16179E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1498
 10.1174  3.6598  3.1188  2.3645  2.1072  2.1072  2.2289  1.8699  1.8699  1.9152
  1.8735  1.3612  1.3612  1.0827  1.0827  0.6915  0.6915  0.3352  0.3352  1.0603
  1.0603  0.8775  0.8775  0.9185  0.7853  0.7853  0.4999  0.4999  0.6083  0.6083
  0.4479  0.4479  0.5076  0.0920  0.0920  0.0665  0.0665  0.0343  0.0343  0.0258
  0.0083  0.0024  0.0024  0.0072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.69112594
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90342.43859746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17732912
  PAW double counting   =     10804.01478442   -10828.88688545
  entropy T*S    EENTRO =        -0.01186032
  eigenvalues    EBANDS =     -1573.26992265
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.89493645 eV

  energy without entropy =     -238.88307613  energy(sigma->0) =     -238.88900629


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      1.5672: real time      1.5777
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time     37.0849: real time     37.3867
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0582: real time      3.0805
    MIXING:  cpu time      0.2130: real time      0.2146
    --------------------------------------------
      LOOP:  cpu time     41.9435: real time     42.2797

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3673164E-01  (-0.3376690E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3062647 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.430968     -0.801483 electrons x Angstroem
 Tr[quadrupol]     -1488.838312

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.202848 eV
 added-field ion interaction         18.643313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13336E+01    rms(broyden)= 0.13336E+01
  rms(prec ) = 0.16600E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0553
  7.7318  3.7257  3.1263  2.4269  2.2255  2.2255  1.9076  1.7121  1.7121  1.4938
  1.4938  1.4479  1.4479  0.9804  0.9804  0.8277  0.8277  0.4322  0.4322  0.7161
  0.7161  0.6051  0.6051  0.2601  0.3175  0.3175  0.3829  0.3829  0.2677  0.1051
  0.1051  0.0613  0.0613  0.0504  0.0504  0.0309  0.0052  0.0052  0.0017  0.0079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.78020742
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90342.23573317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17396419
  PAW double counting   =     10804.17511758   -10829.04701084
  entropy T*S    EENTRO =        -0.01330161
  eigenvalues    EBANDS =     -1573.59400160
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.93166809 eV

  energy without entropy =     -238.91836648  energy(sigma->0) =     -238.92501728


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      1.5692: real time      1.5796
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time     35.5863: real time     35.8732
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0884: real time      3.1083
    MIXING:  cpu time      0.2059: real time      0.2071
    --------------------------------------------
      LOOP:  cpu time     40.4693: real time     40.7877

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.3291170E+00  (-0.2706145E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3166680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.412960     -0.791397 electrons x Angstroem
 Tr[quadrupol]     -1488.853596

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197775 eV
 added-field ion interaction         18.408705 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12290E+01    rms(broyden)= 0.12290E+01
  rms(prec ) = 0.15267E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0534
  6.9946  3.7296  3.1065  2.4281  2.2294  2.2294  1.9133  1.7720  1.7720  0.9220
  0.9220  1.5001  1.5001  1.4619  1.4619  0.9065  0.9065  0.9520  0.9520  0.7306
  0.6600  0.5780  0.5780  0.4636  0.4636  0.2568  0.4066  0.4066  0.3081  0.2269
  0.1178  0.1178  0.0755  0.0505  0.0196  0.0196  0.0099  0.0040  0.0040  0.0089
  0.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.55067294
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.56645538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18424242
  PAW double counting   =     10805.54969646   -10830.42488103
  entropy T*S    EENTRO =        -0.00997968
  eigenvalues    EBANDS =     -1570.71493674
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.60255106 eV

  energy without entropy =     -238.59257138  energy(sigma->0) =     -238.59756122


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      1.5699: real time      1.5785
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time     35.5579: real time     35.8429
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0716: real time      3.0935
    MIXING:  cpu time      0.2114: real time      0.2126
    --------------------------------------------
      LOOP:  cpu time     40.4231: real time     40.7398

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1491615E+01  (-0.2367504E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.2252012 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.480972     -0.829490 electrons x Angstroem
 Tr[quadrupol]     -1489.045224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217273 eV
 added-field ion interaction         19.294790 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18637E+01    rms(broyden)= 0.18637E+01
  rms(prec ) = 0.23209E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0277
  6.9709  3.7475  3.1266  2.4103  2.2319  2.2319  1.8908  1.7777  1.7777  0.9484
  0.9484  1.4988  1.4988  1.5058  1.4110  0.9558  0.9558  0.8868  0.8868  0.6799
  0.6799  0.5661  0.5661  0.5039  0.5039  0.4042  0.4042  0.3137  0.1650  0.1650
  0.0846  0.0846  0.1121  0.1121  0.0660  0.0263  0.0199  0.0199  0.0107  0.0024
  0.0046  0.0046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.41726049
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.05396877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18549190
  PAW double counting   =     10805.90766676   -10830.78067909
  entropy T*S    EENTRO =        -0.00445463
  eigenvalues    EBANDS =     -1572.59457282
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.09416621 eV

  energy without entropy =     -240.08971158  energy(sigma->0) =     -240.09193889


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      1.5700: real time      1.5807
    SETDIJ:  cpu time      0.0168: real time      0.0168
     EDDAV:  cpu time     35.5506: real time     35.8606
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0788: real time      3.0994
    MIXING:  cpu time      0.2186: real time      0.2200
    --------------------------------------------
      LOOP:  cpu time     40.4353: real time     40.7779

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1647472E+01  (-0.3274304E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3158967 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.426714     -0.799100 electrons x Angstroem
 Tr[quadrupol]     -1489.384140

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201644 eV
 added-field ion interaction         18.587896 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12180E+01    rms(broyden)= 0.12180E+01
  rms(prec ) = 0.15160E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0223
  6.8211  3.7575  3.1136  2.4185  2.2371  2.2371  0.9663  0.9663  1.8860  1.6604
  1.6604  1.5264  1.5264  1.4938  1.4404  0.9805  0.9805  0.9403  0.9403  0.3492
  0.6765  0.6765  0.5833  0.5833  0.5123  0.5123  0.4780  0.4780  0.4580  0.3999
  0.1851  0.1233  0.1233  0.0782  0.0598  0.0598  0.0162  0.0162  0.0074  0.0016
  0.0016  0.0146  0.0126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.72599431
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.01726281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18045610
  PAW double counting   =     10805.16668213   -10830.04283284
  entropy T*S    EENTRO =        -0.00979390
  eigenvalues    EBANDS =     -1571.27902703
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.44669409 eV

  energy without entropy =     -238.43690019  energy(sigma->0) =     -238.44179714


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      1.5653: real time      1.5752
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time     32.6371: real time     32.9148
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0590: real time      3.0779
    MIXING:  cpu time      0.2289: real time      0.2301
    --------------------------------------------
      LOOP:  cpu time     37.5107: real time     37.8184

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4177749E+00  (-0.5866488E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3034069 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.458860     -0.817105 electrons x Angstroem
 Tr[quadrupol]     -1489.744368

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210833 eV
 added-field ion interaction         19.006704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12886E+01    rms(broyden)= 0.12886E+01
  rms(prec ) = 0.16056E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0032
  6.8233  3.7740  3.0910  2.4227  2.2371  2.2371  1.8992  1.6466  1.6466  1.5208
  1.5208  1.5381  0.9456  0.9456  1.3894  0.9876  0.9876  0.9489  0.9489  0.3470
  0.6783  0.6783  0.6205  0.6205  0.5057  0.5057  0.4897  0.4897  0.4554  0.3967
  0.1370  0.1841  0.1368  0.1368  0.0656  0.0505  0.0355  0.0355  0.0170  0.0140
  0.0140  0.0091  0.0076  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.13561338
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.87085691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17774756
  PAW double counting   =     10805.64089686   -10830.51629290
  entropy T*S    EENTRO =        -0.01213659
  eigenvalues    EBANDS =     -1572.24853032
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.86446897 eV

  energy without entropy =     -238.85233238  energy(sigma->0) =     -238.85840067


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      1.5696: real time      1.5831
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time     32.8886: real time     33.1639
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0956: real time      3.1176
    MIXING:  cpu time      0.2096: real time      0.2111
    --------------------------------------------
      LOOP:  cpu time     37.7783: real time     38.0907

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3522203E+00  (-0.2797434E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.2606283 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.475037     -0.826166 electrons x Angstroem
 Tr[quadrupol]     -1489.789565

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.215535 eV
 added-field ion interaction         19.217475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15021E+01    rms(broyden)= 0.15021E+01
  rms(prec ) = 0.18838E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8841
  4.7733  3.2681  2.6905  2.6905  2.2916  1.9134  1.7326  1.5237  1.5237  0.8977
  0.8977  1.1482  1.1482  1.0610  1.0610  0.7570  0.7570  0.7375  0.7375  0.3402
  0.5355  0.5355  0.3698  0.3698  0.4054  0.3034  0.1437  0.1437  0.1491  0.1491
  0.1072  0.0670  0.0670  0.0339  0.0051  0.0029  0.0006  0.0098  0.0098  0.0036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.34168252
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.32016407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18293701
  PAW double counting   =     10805.55297696   -10830.42818109
  entropy T*S    EENTRO =        -0.01216113
  eigenvalues    EBANDS =     -1572.36286943
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.21668929 eV

  energy without entropy =     -239.20452816  energy(sigma->0) =     -239.21060873


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      1.5740: real time      1.5822
    SETDIJ:  cpu time      0.0182: real time      0.0185
     EDDAV:  cpu time     34.3989: real time     34.6887
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0555: real time      3.0754
    MIXING:  cpu time      0.2107: real time      0.2119
    --------------------------------------------
      LOOP:  cpu time     39.2578: real time     39.5771

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1662781E+01  (-0.4821547E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3703014 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.371069     -0.767934 electrons x Angstroem
 Tr[quadrupol]     -1489.472273

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186222 eV
 added-field ion interaction         17.862931 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85225E+00    rms(broyden)= 0.85225E+00
  rms(prec ) = 0.10485E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8755
  4.6402  3.2778  2.6422  2.6422  2.3724  1.9229  1.6775  1.5214  1.5214  1.0213
  1.0213  1.1804  1.1804  1.0897  1.0897  0.7504  0.7504  0.7003  0.7003  0.3402
  0.6067  0.4985  0.4340  0.3862  0.3862  0.3216  0.3216  0.2155  0.2149  0.1211
  0.0919  0.0919  0.0479  0.0479  0.0165  0.0165  0.0079  0.0079  0.0089  0.0089
  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.01645184
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.05098721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18027633
  PAW double counting   =     10805.67941006   -10830.55905767
  entropy T*S    EENTRO =        -0.00659230
  eigenvalues    EBANDS =     -1569.64249887
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.55390786 eV

  energy without entropy =     -237.54731556  energy(sigma->0) =     -237.55061171


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      1.5775: real time      1.5860
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time     38.0372: real time     38.3335
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0827: real time      3.1033
    MIXING:  cpu time      0.2126: real time      0.2138
    --------------------------------------------
      LOOP:  cpu time     42.9295: real time     43.2563

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1349413E+00  (-0.2978442E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4068418 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.345160     -0.753422 electrons x Angstroem
 Tr[quadrupol]     -1489.268062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179250 eV
 added-field ion interaction         17.525376 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72536E+00    rms(broyden)= 0.72536E+00
  rms(prec ) = 0.88650E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8596
  4.7256  3.3151  2.6411  2.6411  2.3627  1.8716  1.7060  1.5045  1.5045  0.7910
  0.7910  1.1446  1.1446  1.1436  1.1436  0.7068  0.7068  0.7533  0.7533  0.3929
  0.3015  0.3015  0.6251  0.3702  0.3702  0.3759  0.3759  0.4578  0.4416  0.2265
  0.1130  0.1130  0.1129  0.0495  0.0495  0.0196  0.0196  0.0077  0.0077  0.0108
  0.0025  0.0076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.68586846
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.94844631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18465902
  PAW double counting   =     10805.39290796   -10830.27173489
  entropy T*S    EENTRO =        -0.00859266
  eigenvalues    EBANDS =     -1569.28271807
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41896655 eV

  energy without entropy =     -237.41037389  energy(sigma->0) =     -237.41467022


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      1.5758: real time      1.5842
    SETDIJ:  cpu time      0.0195: real time      0.0195
     EDDAV:  cpu time     35.2923: real time     35.5951
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      3.0648: real time      3.0841
    MIXING:  cpu time      0.2188: real time      0.2199
    --------------------------------------------
      LOOP:  cpu time     40.1722: real time     40.5040

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9575029E-01  (-0.5469273E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3996892 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.344925     -0.753290 electrons x Angstroem
 Tr[quadrupol]     -1489.146986

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179187 eV
 added-field ion interaction         17.522305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75231E+00    rms(broyden)= 0.75231E+00
  rms(prec ) = 0.92033E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8888
  5.0140  3.5845  2.6666  2.6666  2.2916  1.9084  1.7001  1.4946  1.4946  0.8622
  0.8622  1.3150  1.3150  1.0900  1.0900  0.8444  0.8444  0.7600  0.7600  0.6856
  0.6856  0.6815  0.4004  0.4661  0.4661  0.3894  0.3894  0.2318  0.2955  0.2955
  0.1569  0.1569  0.0564  0.0918  0.0620  0.0548  0.0548  0.0089  0.0089  0.0053
  0.0053  0.0025  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.68286071
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.16025510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18854171
  PAW double counting   =     10805.54269891   -10830.42081158
  entropy T*S    EENTRO =        -0.00938660
  eigenvalues    EBANDS =     -1569.16745485
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.51471685 eV

  energy without entropy =     -237.50533025  energy(sigma->0) =     -237.51002355


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      1.5758: real time      1.5887
    SETDIJ:  cpu time      0.0184: real time      0.0184
     EDDAV:  cpu time     34.2058: real time     34.4986
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0875: real time      3.1070
    MIXING:  cpu time      0.2283: real time      0.2304
    --------------------------------------------
      LOOP:  cpu time     39.1163: real time     39.4436

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.8676814E-01  (-0.3403266E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4072414 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.342260     -0.751797 electrons x Angstroem
 Tr[quadrupol]     -1489.199148

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178478 eV
 added-field ion interaction         17.487588 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72561E+00    rms(broyden)= 0.72561E+00
  rms(prec ) = 0.88666E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8885
  5.0295  3.5843  2.6251  2.6251  2.3065  0.8099  1.7417  1.7417  1.7283  1.4687
  1.4687  0.9501  0.9501  0.6910  0.6910  1.1251  1.1251  1.1835  0.3083  0.6896
  0.6896  0.7401  0.7401  0.6815  0.3802  0.3802  0.4032  0.4032  0.4685  0.4685
  0.2373  0.2373  0.1282  0.0869  0.0581  0.0320  0.0320  0.0252  0.0252  0.0143
  0.0090  0.0090  0.0024  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.64885239
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.93562118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18439815
  PAW double counting   =     10805.58720793   -10830.46608111
  entropy T*S    EENTRO =        -0.00845569
  eigenvalues    EBANDS =     -1569.26733914
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42794870 eV

  energy without entropy =     -237.41949302  energy(sigma->0) =     -237.42372086


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      1.5844: real time      1.5930
    SETDIJ:  cpu time      0.0212: real time      0.0213
     EDDAV:  cpu time     35.0649: real time     35.3528
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0572: real time      3.0777
    MIXING:  cpu time      0.2114: real time      0.2127
    --------------------------------------------
      LOOP:  cpu time     39.9397: real time     40.2580

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1799081E+00  (-0.2584269E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4316635 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.333101     -0.746667 electrons x Angstroem
 Tr[quadrupol]     -1489.321707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176051 eV
 added-field ion interaction         17.368255 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46553E+00    rms(broyden)= 0.46553E+00
  rms(prec ) = 0.56920E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8518
  3.6430  3.2497  2.4379  2.4379  1.0230  1.8997  1.8997  1.1517  1.1517  1.5275
  1.3521  1.3521  0.8746  0.8746  1.2824  0.3090  0.3090  0.8655  0.8491  0.7738
  0.7738  0.5563  0.5563  0.5911  0.5565  0.4700  0.4700  0.1930  0.1930  0.1496
  0.0858  0.0858  0.0456  0.0313  0.0267  0.0077  0.0077  0.0030  0.0028  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.53194724
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90342.98070977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17173737
  PAW double counting   =     10806.06397199   -10830.94441489
  entropy T*S    EENTRO =        -0.00669471
  eigenvalues    EBANDS =     -1569.91296775
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.24804057 eV

  energy without entropy =     -237.24134586  energy(sigma->0) =     -237.24469322


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      1.5681: real time      1.5776
    SETDIJ:  cpu time      0.0199: real time      0.0199
     EDDAV:  cpu time     36.6847: real time     36.9814
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0722: real time      3.0952
    MIXING:  cpu time      0.2048: real time      0.2064
    --------------------------------------------
      LOOP:  cpu time     41.5503: real time     41.8810

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2714045E-01  (-0.5884452E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4381624 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.349695     -0.755962 electrons x Angstroem
 Tr[quadrupol]     -1488.862343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180461 eV
 added-field ion interaction         17.584459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35597E+00    rms(broyden)= 0.35597E+00
  rms(prec ) = 0.43982E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8469
  3.7415  3.1926  2.4621  2.4621  1.8919  1.8919  1.0725  1.4898  1.4495  1.3152
  1.3152  1.0523  1.0523  0.7478  0.7478  1.0786  0.6895  0.6895  0.8099  0.8099
  0.3484  0.3484  0.6453  0.6453  0.5627  0.4905  0.4905  0.2379  0.2580  0.2580
  0.1896  0.1333  0.0465  0.0465  0.0135  0.0135  0.0063  0.0063  0.0024  0.0024
  0.0145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.74374059
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.20026112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16233216
  PAW double counting   =     10804.11946359   -10828.99936808
  entropy T*S    EENTRO =        -0.00756721
  eigenvalues    EBANDS =     -1569.86833000
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.22090012 eV

  energy without entropy =     -237.21333292  energy(sigma->0) =     -237.21711652


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      1.5694: real time      1.5793
    SETDIJ:  cpu time      0.0177: real time      0.0178
     EDDAV:  cpu time     35.2796: real time     35.5797
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0314: real time      3.0539
    MIXING:  cpu time      0.2121: real time      0.2137
    --------------------------------------------
      LOOP:  cpu time     40.1107: real time     40.4450

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.6859678E-01  (-0.2879564E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4730144 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.352043     -0.757277 electrons x Angstroem
 Tr[quadrupol]     -1489.103296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181089 eV
 added-field ion interaction         17.615052 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14068E+00    rms(broyden)= 0.14068E+00
  rms(prec ) = 0.17732E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8739
  3.8627  3.1717  2.4637  2.4637  1.1910  1.8951  1.8951  1.5523  1.5523  1.6703
  1.3240  1.3240  1.2618  0.6567  0.6567  1.0659  0.7993  0.7993  0.8535  0.8535
  0.3076  0.3076  0.5113  0.5113  0.7110  0.6481  0.5821  0.4890  0.4890  0.1962
  0.1694  0.1694  0.0842  0.0842  0.0378  0.0378  0.0251  0.0108  0.0108  0.0014
  0.0026  0.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.77370515
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90341.04025526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15713289
  PAW double counting   =     10802.30986408   -10827.18923783
  entropy T*S    EENTRO =        -0.00584161
  eigenvalues    EBANDS =     -1571.98676071
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15230334 eV

  energy without entropy =     -237.14646173  energy(sigma->0) =     -237.14938253


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      1.5753: real time      1.5856
    SETDIJ:  cpu time      0.0166: real time      0.0166
     EDDAV:  cpu time     34.9009: real time     35.1852
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0246: real time      3.0459
    MIXING:  cpu time      0.2211: real time      0.2224
    --------------------------------------------
      LOOP:  cpu time     39.7389: real time     40.0562

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.6566275E-01  (-0.9880453E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5022910 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.331172     -0.745587 electrons x Angstroem
 Tr[quadrupol]     -1489.693968

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175542 eV
 added-field ion interaction         17.343132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37726E-01    rms(broyden)= 0.37723E-01
  rms(prec ) = 0.40993E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8876
  3.9153  3.0618  2.4814  2.4814  1.2118  1.8042  1.8042  1.8743  1.8743  1.8355
  1.3460  1.2588  1.2588  0.7788  0.7788  1.0182  0.9223  0.9223  0.3216  0.3216
  0.7648  0.7648  0.7651  0.5192  0.5192  0.6701  0.6398  0.5110  0.4359  0.4359
  0.2217  0.0855  0.1703  0.1452  0.0746  0.0746  0.0386  0.0285  0.0103  0.0103
  0.0000  0.0042  0.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.50733327
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90339.54673647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14850992
  PAW double counting   =     10802.37356822   -10827.25356985
  entropy T*S    EENTRO =        -0.00498009
  eigenvalues    EBANDS =     -1573.13985552
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08664059 eV

  energy without entropy =     -237.08166049  energy(sigma->0) =     -237.08415054


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.5721: real time      1.5805
    SETDIJ:  cpu time      0.0175: real time      0.0176
     EDDAV:  cpu time     36.6422: real time     36.9456
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      3.0004: real time      3.0200
    MIXING:  cpu time      0.2274: real time      0.2292
    --------------------------------------------
      LOOP:  cpu time     41.4601: real time     41.7934

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5576854E-02  (-0.5129706E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5194804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313938     -0.735934 electrons x Angstroem
 Tr[quadrupol]     -1489.793827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171026 eV
 added-field ion interaction         17.118593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61107E-01    rms(broyden)= 0.61105E-01
  rms(prec ) = 0.75946E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8858
  3.5421  3.5421  2.5704  2.3734  1.8049  1.8049  1.9055  1.9055  1.7888  0.6698
  0.6698  1.3683  1.3683  0.7635  0.7635  1.1568  1.1568  1.0180  0.9628  0.9628
  0.7558  0.7558  0.2948  0.7659  0.5319  0.5319  0.6482  0.5098  0.4767  0.4767
  0.3658  0.1173  0.1561  0.1561  0.1228  0.0574  0.0574  0.0373  0.0259  0.0090
  0.0090  0.0054  0.0054  0.0038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.28731010
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90340.30105439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15071783
  PAW double counting   =     10802.85597445   -10827.73742118
  entropy T*S    EENTRO =        -0.00038671
  eigenvalues    EBANDS =     -1572.17644750
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09221744 eV

  energy without entropy =     -237.09183073  energy(sigma->0) =     -237.09202409


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      1.5777: real time      1.5866
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time     37.3297: real time     37.6725
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0250: real time      3.0463
    MIXING:  cpu time      0.2097: real time      0.2118
    --------------------------------------------
      LOOP:  cpu time     42.1561: real time     42.5313

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6987827E-02  (-0.3063166E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5200958 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302628     -0.729600 electrons x Angstroem
 Tr[quadrupol]     -1489.746522

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168094 eV
 added-field ion interaction         16.971245 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63245E-01    rms(broyden)= 0.63245E-01
  rms(prec ) = 0.78570E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  2.9746  2.9746  2.1150  2.1150  1.9578  1.7184  1.7184  1.6234  1.6234  1.3823
  1.3823  0.4922  0.4922  0.9361  0.9361  0.5758  0.5758  0.7946  0.6927  0.6927
  0.4948  0.4948  0.5739  0.5739  0.4194  0.4194  0.1293  0.1293  0.1677  0.1677
  0.1505  0.0622  0.0445  0.0445  0.0255  0.0255  0.0055  0.0055  0.0019  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.14289336
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90340.72918878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15331830
  PAW double counting   =     10802.97096990   -10827.85331003
  entropy T*S    EENTRO =        -0.00001340
  eigenvalues    EBANDS =     -1571.61296457
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09920527 eV

  energy without entropy =     -237.09919186  energy(sigma->0) =     -237.09919856


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      1.5719: real time      1.5807
    SETDIJ:  cpu time      0.0143: real time      0.0144
     EDDAV:  cpu time     34.1703: real time     34.4502
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9960: real time      3.0146
    MIXING:  cpu time      0.2042: real time      0.2053
    --------------------------------------------
      LOOP:  cpu time     38.9572: real time     39.2657

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.3189364E-02  (-0.6870974E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5199229 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.306209     -0.731605 electrons x Angstroem
 Tr[quadrupol]     -1489.687502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169019 eV
 added-field ion interaction         17.017895 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62916E-01    rms(broyden)= 0.62916E-01
  rms(prec ) = 0.78127E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.8462  2.8462  1.9272  1.9272  2.0317  2.0317  2.1082  1.6542  1.5211  1.1917
  1.1917  1.1774  1.1774  0.7410  0.7410  0.4136  0.4136  0.7469  0.7469  0.8105
  0.7466  0.5405  0.5405  0.3917  0.3917  0.4148  0.4148  0.1925  0.1925  0.1234
  0.1234  0.1412  0.0578  0.0578  0.0642  0.0387  0.0182  0.0056  0.0056  0.0010
  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.18861829
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90340.66755331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15198324
  PAW double counting   =     10802.99044286   -10827.87244102
  entropy T*S    EENTRO =        -0.00007586
  eigenvalues    EBANDS =     -1571.71608004
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09601590 eV

  energy without entropy =     -237.09594004  energy(sigma->0) =     -237.09597797


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      1.5722: real time      1.5800
    SETDIJ:  cpu time      0.0178: real time      0.0181
     EDDAV:  cpu time     36.2200: real time     36.5190
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0231: real time      3.0419
    MIXING:  cpu time      0.2147: real time      0.2158
    --------------------------------------------
      LOOP:  cpu time     41.0482: real time     41.3754

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.7138692E-02  (-0.7833439E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5202523 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.297961     -0.726986 electrons x Angstroem
 Tr[quadrupol]     -1489.746196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166892 eV
 added-field ion interaction         16.910437 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63545E-01    rms(broyden)= 0.63545E-01
  rms(prec ) = 0.78899E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8275
  2.9181  2.9181  2.4974  2.4974  2.2505  1.8280  1.8280  1.6192  1.4001  1.4001
  1.2907  1.2907  0.9778  0.9778  0.9461  0.6258  0.6258  0.7953  0.7450  0.7450
  0.4973  0.4973  0.5570  0.5570  0.4696  0.4259  0.2337  0.2337  0.2088  0.2088
  0.1719  0.1719  0.1147  0.0469  0.0469  0.0615  0.0341  0.0205  0.0084  0.0084
  0.0009  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08328817
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90340.71647029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15300210
  PAW double counting   =     10803.24198305   -10828.12490423
  entropy T*S    EENTRO =        -0.00000115
  eigenvalues    EBANDS =     -1571.56914219
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10315459 eV

  energy without entropy =     -237.10315345  energy(sigma->0) =     -237.10315402


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      1.5722: real time      1.5804
    SETDIJ:  cpu time      0.0169: real time      0.0169
     EDDAV:  cpu time     36.4505: real time     36.7653
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9889: real time      3.0068
    MIXING:  cpu time      0.2224: real time      0.2235
    --------------------------------------------
      LOOP:  cpu time     41.2512: real time     41.5935

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.8317001E-02  (-0.1034672E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5198583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.305501     -0.731209 electrons x Angstroem
 Tr[quadrupol]     -1489.612404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168836 eV
 added-field ion interaction         17.008677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62642E-01    rms(broyden)= 0.62642E-01
  rms(prec ) = 0.77757E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8714
  2.8717  2.8717  2.8610  2.8610  2.2259  1.9081  1.9081  1.4038  1.4038  1.7133
  1.4340  1.4340  0.9838  0.9838  1.0773  1.0773  0.9393  0.7755  0.7755  0.7911
  0.7739  0.2826  0.5311  0.5311  0.4489  0.4489  0.4926  0.4484  0.1727  0.1900
  0.1900  0.2158  0.1287  0.1287  0.0398  0.0398  0.0138  0.0138  0.0347  0.0263
  0.0147  0.0009  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.17958301
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90340.72957884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15178854
  PAW double counting   =     10802.95635950   -10827.83818641
  entropy T*S    EENTRO =        -0.00013609
  eigenvalues    EBANDS =     -1571.64375725
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09483759 eV

  energy without entropy =     -237.09470150  energy(sigma->0) =     -237.09476955


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      1.5747: real time      1.5835
    SETDIJ:  cpu time      0.0168: real time      0.0169
     EDDAV:  cpu time     32.8907: real time     33.1508
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0228: real time      3.0426
    MIXING:  cpu time      0.2278: real time      0.2293
    --------------------------------------------
      LOOP:  cpu time     37.7334: real time     38.0236

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1074880E-01  (-0.1456690E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5081199 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.308293     -0.732773 electrons x Angstroem
 Tr[quadrupol]     -1489.186406

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169559 eV
 added-field ion interaction         17.045055 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35432E-01    rms(broyden)= 0.35431E-01
  rms(prec ) = 0.36736E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8939
  2.9451  2.9451  2.9562  2.9562  2.2145  2.2145  1.7300  1.7300  1.7916  1.6236
  1.6236  1.2986  1.2986  1.1461  1.1461  1.0392  0.8110  0.8110  0.6748  0.6748
  0.7839  0.7365  0.5197  0.5197  0.3043  0.5111  0.4130  0.4130  0.2748  0.2748
  0.1887  0.1887  0.1180  0.1180  0.0766  0.0766  0.0588  0.0588  0.0275  0.0275
  0.0043  0.0043  0.0012  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.21523804
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90341.52107543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15283203
  PAW double counting   =     10802.78148541   -10827.66167389
  entropy T*S    EENTRO =        -0.00406263
  eigenvalues    EBANDS =     -1570.87592228
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08408879 eV

  energy without entropy =     -237.08002616  energy(sigma->0) =     -237.08205748


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      1.5662: real time      1.5755
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time     36.6060: real time     36.9288
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0005: real time      3.0202
    MIXING:  cpu time      0.2107: real time      0.2124
    --------------------------------------------
      LOOP:  cpu time     41.4045: real time     41.7581

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8946703E-04  (-0.6283149E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5053036 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.300336     -0.728316 electrons x Angstroem
 Tr[quadrupol]     -1488.978482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167503 eV
 added-field ion interaction         16.941389 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39782E-01    rms(broyden)= 0.39782E-01
  rms(prec ) = 0.41422E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8353
  2.6491  2.6491  2.7138  2.7138  2.3878  2.3878  1.5512  1.5512  1.5429  1.2471
  1.2471  1.0860  1.0860  0.9391  0.5547  0.5547  0.7555  0.7555  0.7386  0.5342
  0.5342  0.5496  0.5496  0.3151  0.3656  0.2797  0.2797  0.1420  0.1743  0.1743
  0.1279  0.0735  0.0735  0.0356  0.0356  0.0388  0.0081  0.0081  0.0011  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.11362812
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90342.05933481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15373085
  PAW double counting   =     10802.29996639   -10827.17905331
  entropy T*S    EENTRO =        -0.00436662
  eigenvalues    EBANDS =     -1570.23783883
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08417826 eV

  energy without entropy =     -237.07981164  energy(sigma->0) =     -237.08199495


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      1.5695: real time      1.5774
    SETDIJ:  cpu time      0.0159: real time      0.0160
     EDDAV:  cpu time     37.3663: real time     37.6548
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0215: real time      3.0423
    MIXING:  cpu time      0.2069: real time      0.2081
    --------------------------------------------
      LOOP:  cpu time     42.1805: real time     42.4988

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.4806127E-03  (-0.1102851E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5033171 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.298619     -0.727354 electrons x Angstroem
 Tr[quadrupol]     -1488.920910

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167061 eV
 added-field ion interaction         16.919013 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45306E-01    rms(broyden)= 0.45306E-01
  rms(prec ) = 0.48563E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8659
  2.8909  2.8909  2.6894  2.6894  2.3897  2.3897  1.6169  1.6169  1.7378  1.5099
  1.2428  1.2428  0.6644  0.6644  1.0654  0.8040  0.8040  0.3349  0.7535  0.7535
  0.7309  0.5565  0.5565  0.5500  0.5500  0.3126  0.3126  0.2029  0.2029  0.2464
  0.1523  0.1058  0.1058  0.0583  0.0359  0.0359  0.0201  0.0017  0.0017  0.0059
  0.0059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.09169441
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90342.29873417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15351285
  PAW double counting   =     10802.16353231   -10827.04250109
  entropy T*S    EENTRO =        -0.00467682
  eigenvalues    EBANDS =     -1569.97657632
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08465887 eV

  energy without entropy =     -237.07998206  energy(sigma->0) =     -237.08232047


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      1.5639: real time      1.5727
    SETDIJ:  cpu time      0.0178: real time      0.0179
     EDDAV:  cpu time     35.7081: real time     36.0314
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9905: real time      3.0124
    MIXING:  cpu time      0.2143: real time      0.2156
    --------------------------------------------
      LOOP:  cpu time     40.4950: real time     40.8505

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6294973E-03  (-0.3230772E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5005564 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.299892     -0.728067 electrons x Angstroem
 Tr[quadrupol]     -1488.944720

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167389 eV
 added-field ion interaction         16.935595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52404E-01    rms(broyden)= 0.52404E-01
  rms(prec ) = 0.58134E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8743
  2.8302  2.8302  2.7033  2.7033  2.5306  2.5306  1.6118  1.6118  1.7666  1.5368
  1.2185  1.2185  0.8597  0.8597  1.0724  0.8091  0.8091  0.3346  0.7946  0.7946
  0.5527  0.5527  0.6360  0.5725  0.5725  0.4100  0.3479  0.3479  0.2643  0.2643
  0.1612  0.2525  0.0939  0.0939  0.0562  0.0356  0.0356  0.0324  0.0085  0.0010
  0.0010  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.10794868
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90342.30377567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15314358
  PAW double counting   =     10802.01744825   -10826.89631333
  entropy T*S    EENTRO =        -0.00518185
  eigenvalues    EBANDS =     -1569.98764798
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08528837 eV

  energy without entropy =     -237.08010652  energy(sigma->0) =     -237.08269745


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      1.8757: real time      1.8866
    SETDIJ:  cpu time      0.0310: real time      0.0311
     EDDAV:  cpu time     34.4247: real time     34.7198
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0307: real time      3.0496
    MIXING:  cpu time      0.2229: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time     39.5855: real time     39.9117

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.9921256E-03  (-0.4700057E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5075619 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.296863     -0.726371 electrons x Angstroem
 Tr[quadrupol]     -1489.082202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166610 eV
 added-field ion interaction         16.896141 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35702E-01    rms(broyden)= 0.35702E-01
  rms(prec ) = 0.37165E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9038
  2.8236  2.8236  2.9203  2.6425  2.6425  2.5213  1.5913  1.5913  1.7324  1.7324
  1.7270  1.5496  1.1783  0.6726  0.6726  0.9598  0.9598  0.3455  0.9810  0.5291
  0.5291  0.6138  0.6138  0.6268  0.6268  0.6535  0.6535  0.5417  0.2252  0.2252
  0.1372  0.2645  0.1644  0.1644  0.0379  0.0379  0.0519  0.0385  0.0385  0.0123
  0.0045  0.0039  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.06927389
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90342.08289761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15233331
  PAW double counting   =     10802.07714723   -10826.95650993
  entropy T*S    EENTRO =        -0.00407947
  eigenvalues    EBANDS =     -1570.16865362
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08429625 eV

  energy without entropy =     -237.08021678  energy(sigma->0) =     -237.08225651


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      1.5615: real time      1.5695
    SETDIJ:  cpu time      0.0194: real time      0.0197
     EDDAV:  cpu time     35.2911: real time     35.5698
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      3.0009: real time      3.0222
    MIXING:  cpu time      0.2281: real time      0.2294
    --------------------------------------------
      LOOP:  cpu time     40.1030: real time     40.4127

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1592171E-02  (-0.4959526E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5137614 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288199     -0.721518 electrons x Angstroem
 Tr[quadrupol]     -1489.146644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164391 eV
 added-field ion interaction         16.783256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40684E-01    rms(broyden)= 0.40684E-01
  rms(prec ) = 0.47758E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9055
  2.7578  2.7578  2.5319  2.5319  2.5178  2.5178  2.3271  1.6735  1.6735  1.7085
  1.4769  1.4769  1.3290  1.1807  0.8479  0.8479  0.9009  0.9009  0.3377  0.7437
  0.7437  0.7238  0.6048  0.6048  0.6619  0.5485  0.5485  0.5267  0.5267  0.2141
  0.2141  0.1247  0.2177  0.1512  0.1512  0.0780  0.0347  0.0347  0.0464  0.0179
  0.0179  0.0056  0.0020  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.95860805
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90342.13244607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15283444
  PAW double counting   =     10802.11074306   -10826.99085533
  entropy T*S    EENTRO =        -0.00286759
  eigenvalues    EBANDS =     -1570.01099491
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08588842 eV

  energy without entropy =     -237.08302083  energy(sigma->0) =     -237.08445462


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      1.5625: real time      1.5712
    SETDIJ:  cpu time      0.0177: real time      0.0178
     EDDAV:  cpu time     36.4700: real time     36.7724
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0233: real time      3.0468
    MIXING:  cpu time      0.2155: real time      0.2172
    --------------------------------------------
      LOOP:  cpu time     41.2895: real time     41.6259

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1371206E-02  (-0.8295351E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5149457 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.275864     -0.714609 electrons x Angstroem
 Tr[quadrupol]     -1488.937729

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161258 eV
 added-field ion interaction         16.622553 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44391E-01    rms(broyden)= 0.44391E-01
  rms(prec ) = 0.53159E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8664
  2.7739  2.7739  2.9590  2.9590  2.2349  2.2349  1.7399  1.7399  1.4407  1.4407
  1.5946  0.8860  0.8860  0.9238  0.9238  0.3570  0.7061  0.7061  0.6824  0.6824
  0.5500  0.5500  0.5203  0.4355  0.4355  0.3098  0.3098  0.1902  0.1902  0.1235
  0.1235  0.0660  0.0660  0.0596  0.0202  0.0202  0.0258  0.0060  0.0028  0.0063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.80103762
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90342.67634696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15496698
  PAW double counting   =     10801.93357290   -10826.81373657
  entropy T*S    EENTRO =        -0.00249232
  eigenvalues    EBANDS =     -1569.31335122
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08725962 eV

  energy without entropy =     -237.08476730  energy(sigma->0) =     -237.08601346


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      1.5564: real time      1.5674
    SETDIJ:  cpu time      0.0207: real time      0.0208
     EDDAV:  cpu time     36.4195: real time     36.7115
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9951: real time      3.0150
    MIXING:  cpu time      0.2039: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time     41.1961: real time     41.5203

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3211611E-02  (-0.2436289E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5168968 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252686     -0.701627 electrons x Angstroem
 Tr[quadrupol]     -1488.564845

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155452 eV
 added-field ion interaction         16.320576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51333E-01    rms(broyden)= 0.51333E-01
  rms(prec ) = 0.62670E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8799
  2.9115  2.9115  3.0229  3.0229  2.4612  2.0742  1.8178  1.8178  1.5150  1.5150
  1.3780  1.1142  0.8489  0.8489  0.9002  0.7171  0.7171  0.7655  0.7655  0.3264
  0.5126  0.5126  0.5803  0.4870  0.4156  0.4156  0.2971  0.2971  0.2934  0.2934
  0.1653  0.0821  0.0821  0.0591  0.0591  0.0247  0.0247  0.0076  0.0045  0.0055
  0.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.50486655
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.92286985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16051383
  PAW double counting   =     10801.59600544   -10826.47619337
  entropy T*S    EENTRO =        -0.00172471
  eigenvalues    EBANDS =     -1567.78015907
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09047123 eV

  energy without entropy =     -237.08874653  energy(sigma->0) =     -237.08960888


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      1.5572: real time      1.5655
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time     36.6913: real time     37.0059
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0069: real time      3.0287
    MIXING:  cpu time      0.2132: real time      0.2147
    --------------------------------------------
      LOOP:  cpu time     41.4885: real time     41.8347

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3972377E-03  (-0.1077115E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5158471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249081     -0.699608 electrons x Angstroem
 Tr[quadrupol]     -1488.465961

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154558 eV
 added-field ion interaction         16.273609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48269E-01    rms(broyden)= 0.48269E-01
  rms(prec ) = 0.58230E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8801
  3.0280  3.0280  3.0075  3.0075  2.5144  2.0213  1.8429  1.8429  1.4804  1.4804
  1.4048  1.2777  0.8730  0.8730  0.8368  0.8368  0.3135  0.7688  0.7688  0.7955
  0.5218  0.5218  0.5684  0.5684  0.4983  0.4983  0.2750  0.2750  0.2556  0.2556
  0.1582  0.1038  0.1038  0.1085  0.1085  0.0452  0.0452  0.0192  0.0192  0.0070
  0.0044  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.45879327
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.31554213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16207586
  PAW double counting   =     10801.64691710   -10826.52710095
  entropy T*S    EENTRO =        -0.00211602
  eigenvalues    EBANDS =     -1567.34219107
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09007400 eV

  energy without entropy =     -237.08795797  energy(sigma->0) =     -237.08901598


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      1.5579: real time      1.5672
    SETDIJ:  cpu time      0.0183: real time      0.0183
     EDDAV:  cpu time     36.9003: real time     37.1891
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9897: real time      3.0118
    MIXING:  cpu time      0.2200: real time      0.2213
    --------------------------------------------
      LOOP:  cpu time     41.6866: real time     42.0082

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1115834E-02  (-0.1243204E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5167579 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246397     -0.698105 electrons x Angstroem
 Tr[quadrupol]     -1488.480505

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153895 eV
 added-field ion interaction         16.238637 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51493E-01    rms(broyden)= 0.51493E-01
  rms(prec ) = 0.62663E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8967
  3.1572  3.1572  2.9776  2.9776  2.4661  2.0618  1.9251  1.9251  1.5652  1.5652
  1.3725  1.3725  0.3740  0.6683  0.6683  0.8834  0.8834  0.8250  0.8250  0.8002
  0.7807  0.7807  0.5862  0.5862  0.5805  0.3847  0.3847  0.4284  0.1897  0.3573
  0.2161  0.2161  0.2375  0.1044  0.0713  0.0713  0.0505  0.0241  0.0241  0.0193
  0.0041  0.0046  0.0035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.42448460
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.42434247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16291949
  PAW double counting   =     10801.74958244   -10826.62994551
  entropy T*S    EENTRO =        -0.00174504
  eigenvalues    EBANDS =     -1567.20123328
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09118983 eV

  energy without entropy =     -237.08944479  energy(sigma->0) =     -237.09031731


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      1.5615: real time      1.5739
    SETDIJ:  cpu time      0.0154: real time      0.0154
     EDDAV:  cpu time     36.2139: real time     36.5109
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0161: real time      3.0353
    MIXING:  cpu time      0.2260: real time      0.2279
    --------------------------------------------
      LOOP:  cpu time     41.0334: real time     41.3639

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.2541617E-03  (-0.1497489E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5160927 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245930     -0.697843 electrons x Angstroem
 Tr[quadrupol]     -1488.533455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153780 eV
 added-field ion interaction         16.232555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49391E-01    rms(broyden)= 0.49391E-01
  rms(prec ) = 0.59629E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9889
  5.7827  3.1198  3.1198  2.7010  2.7010  2.4401  2.3374  1.5795  1.5795  1.7439
  1.3770  1.3770  1.2785  0.9826  0.9826  0.3641  0.8271  0.8271  0.8192  0.7697
  0.7697  0.6762  0.6762  0.6703  0.6703  0.5971  0.4516  0.3126  0.3126  0.3782
  0.3604  0.1803  0.2093  0.2093  0.1048  0.0510  0.0412  0.0412  0.0246  0.0246
  0.0254  0.0057  0.0036  0.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.41851830
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.49968514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16375368
  PAW double counting   =     10801.96257780   -10826.84290200
  entropy T*S    EENTRO =        -0.00202446
  eigenvalues    EBANDS =     -1567.12026380
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09093567 eV

  energy without entropy =     -237.08891121  energy(sigma->0) =     -237.08992344


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      1.5553: real time      1.5636
    SETDIJ:  cpu time      0.0214: real time      0.0214
     EDDAV:  cpu time     36.8637: real time     37.1674
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0072: real time      3.0259
    MIXING:  cpu time      0.2101: real time      0.2117
    --------------------------------------------
      LOOP:  cpu time     41.6582: real time     41.9906

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4656576E-02  (-0.1878897E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5184034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.232538     -0.690343 electrons x Angstroem
 Tr[quadrupol]     -1488.560786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150492 eV
 added-field ion interaction         16.058081 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58368E-01    rms(broyden)= 0.58368E-01
  rms(prec ) = 0.71541E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9634
  5.5877  3.1411  3.1411  2.5957  2.5957  1.9401  1.5374  1.5374  1.5154  1.5154
  1.1584  1.1584  1.0128  1.0128  0.6312  0.6312  0.3087  0.5829  0.5829  0.7347
  0.7347  0.7845  0.7845  0.6305  0.6305  0.6067  0.2664  0.2664  0.3480  0.2688
  0.0439  0.0439  0.0512  0.0512  0.0151  0.0315  0.0315  0.0029  0.0109  0.0109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.24733207
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.22757610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16932198
  PAW double counting   =     10802.34828911   -10827.22924826
  entropy T*S    EENTRO =        -0.00086164
  eigenvalues    EBANDS =     -1566.23193935
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09559224 eV

  energy without entropy =     -237.09473061  energy(sigma->0) =     -237.09516142


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      1.5526: real time      1.5607
    SETDIJ:  cpu time      0.0149: real time      0.0150
     EDDAV:  cpu time     35.1111: real time     35.4017
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0129: real time      3.0313
    MIXING:  cpu time      0.2065: real time      0.2076
    --------------------------------------------
      LOOP:  cpu time     39.8985: real time     40.2168

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.4984513E-02  (-0.2921290E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5121285 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.230083     -0.688967 electrons x Angstroem
 Tr[quadrupol]     -1488.363902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149893 eV
 added-field ion interaction         16.026093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40868E-01    rms(broyden)= 0.40868E-01
  rms(prec ) = 0.45918E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9818
  5.9821  2.9047  2.9047  2.6376  2.6376  2.0883  2.0883  1.9818  1.4785  1.4785
  1.3024  1.3024  0.7361  0.7361  0.3119  0.9522  0.9522  0.8084  0.8084  0.3542
  0.3542  0.4598  0.4598  0.7583  0.6851  0.6851  0.5180  0.5180  0.5955  0.2323
  0.2323  0.0906  0.0468  0.0468  0.0293  0.0293  0.0243  0.0243  0.0017  0.0030
  0.0146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.21594265
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.08533823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17426971
  PAW double counting   =     10802.40368485   -10827.28400416
  entropy T*S    EENTRO =        -0.00304596
  eigenvalues    EBANDS =     -1565.34120655
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09060773 eV

  energy without entropy =     -237.08756178  energy(sigma->0) =     -237.08908475


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      1.5463: real time      1.5547
    SETDIJ:  cpu time      0.0175: real time      0.0176
     EDDAV:  cpu time     36.6273: real time     36.9174
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9986: real time      3.0169
    MIXING:  cpu time      0.2136: real time      0.2152
    --------------------------------------------
      LOOP:  cpu time     41.4038: real time     41.7224

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1314439E-02  (-0.9792799E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5145372 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.225126     -0.686191 electrons x Angstroem
 Tr[quadrupol]     -1488.354367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148687 eV
 added-field ion interaction         15.961510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46758E-01    rms(broyden)= 0.46758E-01
  rms(prec ) = 0.54953E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0061
  6.1180  3.0314  3.0314  2.7771  2.7771  2.1764  2.1607  2.1607  1.5231  1.5231
  1.3056  1.3056  0.6104  0.6104  0.9762  0.9762  0.8404  0.8404  0.7398  0.7398
  0.3140  0.7575  0.6701  0.6312  0.6312  0.5235  0.5235  0.4607  0.4607  0.2541
  0.2541  0.2524  0.0445  0.0445  0.0634  0.0396  0.0396  0.0062  0.0028  0.0101
  0.0101  0.0391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.15256572
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.36593667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17659908
  PAW double counting   =     10802.50111902   -10827.38188171
  entropy T*S    EENTRO =        -0.00243510
  eigenvalues    EBANDS =     -1565.00104245
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09192217 eV

  energy without entropy =     -237.08948707  energy(sigma->0) =     -237.09070462


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      1.5444: real time      1.5540
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time     34.7147: real time     34.9896
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0160: real time      3.0383
    MIXING:  cpu time      0.2202: real time      0.2217
    --------------------------------------------
      LOOP:  cpu time     39.5148: real time     39.8233

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.8331881E-03  (-0.2169273E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5159087 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.225813     -0.686576 electrons x Angstroem
 Tr[quadrupol]     -1488.475052

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148854 eV
 added-field ion interaction         15.970457 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51106E-01    rms(broyden)= 0.51106E-01
  rms(prec ) = 0.61184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0118
  6.0978  2.9244  2.9244  2.8542  2.8542  2.0922  2.0578  2.0578  1.4135  1.4135
  1.3312  1.3312  1.2822  1.2822  0.7064  0.7064  0.3120  0.9705  0.9705  0.7224
  0.7224  0.8071  0.5220  0.5220  0.6730  0.6730  0.6300  0.6300  0.4920  0.4920
  0.2374  0.2374  0.2552  0.0528  0.0528  0.0589  0.0353  0.0353  0.0418  0.0062
  0.0024  0.0110  0.0110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.16134590
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.22386484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17696183
  PAW double counting   =     10802.68201293   -10827.56311467
  entropy T*S    EENTRO =        -0.00195257
  eigenvalues    EBANDS =     -1565.15323390
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09275536 eV

  energy without entropy =     -237.09080279  energy(sigma->0) =     -237.09177908


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      1.5456: real time      1.5559
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time     37.7551: real time     38.0581
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9845: real time      3.0041
    MIXING:  cpu time      0.2278: real time      0.2291
    --------------------------------------------
      LOOP:  cpu time     42.5331: real time     42.8675

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1265670E-02  (-0.1789137E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5171690 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.224519     -0.685851 electrons x Angstroem
 Tr[quadrupol]     -1488.538559

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148540 eV
 added-field ion interaction         15.953601 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55473E-01    rms(broyden)= 0.55473E-01
  rms(prec ) = 0.67206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0139
  6.0575  3.0296  3.0296  3.0103  3.0103  2.0136  2.0136  1.6351  1.6351  1.6764
  1.4312  1.4312  1.3466  1.3466  0.6968  0.6968  0.9536  0.9536  0.3089  0.7344
  0.7344  0.7301  0.7301  0.6978  0.6978  0.6073  0.4932  0.4932  0.4758  0.4758
  0.3328  0.3328  0.3004  0.1717  0.0648  0.0648  0.0349  0.0349  0.0541  0.0418
  0.0066  0.0027  0.0116  0.0116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.14480409
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.10564329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17707319
  PAW double counting   =     10802.73931832   -10827.62059941
  entropy T*S    EENTRO =        -0.00139399
  eigenvalues    EBANDS =     -1565.25666990
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09402103 eV

  energy without entropy =     -237.09262704  energy(sigma->0) =     -237.09332404


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      1.5465: real time      1.5551
    SETDIJ:  cpu time      0.0167: real time      0.0168
     EDDAV:  cpu time     38.8751: real time     39.1822
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0262: real time      3.0482
    MIXING:  cpu time      0.2122: real time      0.2139
    --------------------------------------------
      LOOP:  cpu time     43.6772: real time     44.0167

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1440618E-02  (-0.1707307E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5181527 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.224152     -0.685646 electrons x Angstroem
 Tr[quadrupol]     -1488.644103

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148451 eV
 added-field ion interaction         15.948828 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59120E-01    rms(broyden)= 0.59120E-01
  rms(prec ) = 0.72160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0173
  4.4833  4.4833  4.4960  2.5676  2.5676  2.2218  1.7090  1.4225  1.4225  1.2136
  1.2136  1.0819  1.0819  0.2919  0.8956  0.8956  0.8792  0.8792  0.3342  0.3342
  0.5903  0.5903  0.7320  0.7320  0.6332  0.6332  0.6263  0.6263  0.4496  0.2231
  0.1716  0.0410  0.0410  0.0382  0.0382  0.0290  0.0105  0.0105  0.0015  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.14011993
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.86149920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17699185
  PAW double counting   =     10802.81287621   -10827.69437569
  entropy T*S    EENTRO =        -0.00082723
  eigenvalues    EBANDS =     -1565.49783745
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09546165 eV

  energy without entropy =     -237.09463442  energy(sigma->0) =     -237.09504803


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      1.5349: real time      1.5560
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time     37.2726: real time     37.5712
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9920: real time      3.0134
    MIXING:  cpu time      0.2052: real time      0.2071
    --------------------------------------------
      LOOP:  cpu time     42.0216: real time     42.3646

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.5095172E-03  (-0.1696064E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5184432 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.226861     -0.687163 electrons x Angstroem
 Tr[quadrupol]     -1488.647779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149108 eV
 added-field ion interaction         15.984117 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59969E-01    rms(broyden)= 0.59969E-01
  rms(prec ) = 0.73371E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0142
  4.5015  4.5015  4.2388  2.6479  2.6479  2.1719  2.1719  1.3220  1.3220  1.3869
  1.3869  0.2900  1.0812  1.0812  0.4305  0.4305  0.7551  0.7551  0.8734  0.8734
  0.8515  0.8515  0.5832  0.5832  0.6940  0.6940  0.6462  0.4277  0.4277  0.2389
  0.2389  0.1991  0.0925  0.0925  0.0312  0.0186  0.0186  0.0103  0.0103  0.0012
  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.17475099
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.67522860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17559814
  PAW double counting   =     10802.79033159   -10827.67186008
  entropy T*S    EENTRO =        -0.00066441
  eigenvalues    EBANDS =     -1565.71798874
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09597116 eV

  energy without entropy =     -237.09530676  energy(sigma->0) =     -237.09563896


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      1.5478: real time      1.5578
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time     36.2006: real time     36.5182
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0234: real time      3.0430
    MIXING:  cpu time      0.2114: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time     41.0026: real time     41.3510

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5758884E-02  (-0.1088757E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5136657 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.238876     -0.693892 electrons x Angstroem
 Tr[quadrupol]     -1488.610829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152043 eV
 added-field ion interaction         16.140654 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43790E-01    rms(broyden)= 0.43790E-01
  rms(prec ) = 0.50829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0315
  4.4866  4.4866  4.1086  3.4477  2.2352  2.2352  2.2130  1.4088  1.4088  1.2639
  1.2639  0.8420  0.8420  1.1433  1.1433  1.0982  1.0982  0.2702  0.4204  0.4204
  0.8318  0.8318  0.7523  0.7523  0.6431  0.6431  0.6180  0.6180  0.3700  0.3700
  0.4432  0.2022  0.1251  0.1251  0.0600  0.0316  0.0316  0.0160  0.0093  0.0093
  0.0013  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.32835319
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.25152746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17229941
  PAW double counting   =     10802.55813622   -10827.43868357
  entropy T*S    EENTRO =        -0.00268283
  eigenvalues    EBANDS =     -1566.28519718
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09021228 eV

  energy without entropy =     -237.08752945  energy(sigma->0) =     -237.08887087


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      1.5523: real time      1.5608
    SETDIJ:  cpu time      0.0185: real time      0.0185
     EDDAV:  cpu time     34.8543: real time     35.1269
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9857: real time      3.0052
    MIXING:  cpu time      0.2192: real time      0.2203
    --------------------------------------------
      LOOP:  cpu time     39.6306: real time     39.9324

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9891766E-03  (-0.1080699E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5149819 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.236811     -0.692736 electrons x Angstroem
 Tr[quadrupol]     -1488.629815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151537 eV
 added-field ion interaction         16.113756 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47126E-01    rms(broyden)= 0.47126E-01
  rms(prec ) = 0.55824E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0355
  4.8874  4.8874  3.2304  3.2304  2.4655  2.4655  2.4845  1.3804  1.3804  1.3389
  1.3389  0.9665  0.9665  1.1658  1.1658  0.9996  0.9996  0.2785  0.8167  0.8167
  0.3748  0.3748  0.7515  0.7515  0.6708  0.6708  0.6421  0.6421  0.4368  0.4368
  0.4687  0.4687  0.2045  0.0944  0.0944  0.0607  0.0607  0.0209  0.0124  0.0124
  0.0092  0.0011  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.30196182
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.08463946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17249978
  PAW double counting   =     10802.62080048   -10827.50149508
  entropy T*S    EENTRO =        -0.00233071
  eigenvalues    EBANDS =     -1566.42708823
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09120146 eV

  energy without entropy =     -237.08887074  energy(sigma->0) =     -237.09003610


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      1.5533: real time      1.5639
    SETDIJ:  cpu time      0.0221: real time      0.0221
     EDDAV:  cpu time     35.3626: real time     35.6386
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0183: real time      3.0368
    MIXING:  cpu time      0.2304: real time      0.2317
    --------------------------------------------
      LOOP:  cpu time     40.1872: real time     40.4937

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.5767429E-03  (-0.4254237E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5139226 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.239263     -0.694109 electrons x Angstroem
 Tr[quadrupol]     -1488.639167

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152138 eV
 added-field ion interaction         16.145693 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44211E-01    rms(broyden)= 0.44211E-01
  rms(prec ) = 0.51494E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0354
  4.7140  4.7140  3.2207  3.2207  2.6592  2.6592  2.1580  1.4769  1.4769  1.3707
  1.3707  1.2423  1.2423  1.1614  1.1614  0.2589  0.4746  0.4746  0.2558  0.2558
  0.8745  0.8745  0.8368  0.8368  0.5299  0.5299  0.7476  0.7476  0.6779  0.6779
  0.6515  0.6515  0.4396  0.2972  0.2972  0.1730  0.0513  0.0292  0.0292  0.0174
  0.0093  0.0093  0.0007  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.33329710
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.85368179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17183535
  PAW double counting   =     10802.67992378   -10827.56070723
  entropy T*S    EENTRO =        -0.00262387
  eigenvalues    EBANDS =     -1566.68775800
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09062471 eV

  energy without entropy =     -237.08800084  energy(sigma->0) =     -237.08931278


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      1.5521: real time      1.5608
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time     35.5312: real time     35.8118
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9832: real time      3.0017
    MIXING:  cpu time      0.2130: real time      0.2144
    --------------------------------------------
      LOOP:  cpu time     40.2994: real time     40.6087

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1876146E-02  (-0.3364304E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5163063 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.236041     -0.692305 electrons x Angstroem
 Tr[quadrupol]     -1488.661598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151348 eV
 added-field ion interaction         16.103724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51339E-01    rms(broyden)= 0.51339E-01
  rms(prec ) = 0.61850E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0422
  3.8343  3.8343  3.9066  3.2664  3.2664  2.0430  1.8050  1.8050  1.4073  1.4073
  0.3508  1.1754  1.1754  1.2679  0.5341  0.5341  0.8947  0.8947  0.9547  0.9547
  0.6680  0.6680  0.7916  0.7916  0.7042  0.5215  0.5215  0.4762  0.4762  0.2605
  0.2605  0.1218  0.0476  0.0268  0.0117  0.0117  0.0050  0.0050  0.0013  0.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.29211839
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.71373276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17210584
  PAW double counting   =     10802.76829587   -10827.64943061
  entropy T*S    EENTRO =        -0.00185461
  eigenvalues    EBANDS =     -1566.78909291
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09250086 eV

  energy without entropy =     -237.09064625  energy(sigma->0) =     -237.09157355


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      1.5480: real time      1.5567
    SETDIJ:  cpu time      0.0213: real time      0.0214
     EDDAV:  cpu time     33.9059: real time     34.1810
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0187: real time      3.0371
    MIXING:  cpu time      0.2053: real time      0.2064
    --------------------------------------------
      LOOP:  cpu time     38.6997: real time     39.0030

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.2339562E-02  (-0.2827672E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5044550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.240434     -0.694765 electrons x Angstroem
 Tr[quadrupol]     -1488.133828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152426 eV
 added-field ion interaction         16.160958 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46613E-01    rms(broyden)= 0.46612E-01
  rms(prec ) = 0.49353E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0444
  3.8358  3.8358  3.6700  3.6700  3.0915  2.0379  2.0379  1.8372  1.8372  1.3327
  1.1905  1.1905  1.2052  1.2052  0.3562  0.4681  0.4681  0.8434  0.8434  0.8937
  0.8937  0.6466  0.6466  0.7619  0.7619  0.6089  0.6089  0.4742  0.4742  0.3855
  0.2424  0.1614  0.1614  0.0730  0.0219  0.0238  0.0077  0.0077  0.0036  0.0025
  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.34827515
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90346.03660554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17056374
  PAW double counting   =     10802.35822346   -10827.23795856
  entropy T*S    EENTRO =        -0.00415438
  eigenvalues    EBANDS =     -1565.51759512
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09016130 eV

  energy without entropy =     -237.08600692  energy(sigma->0) =     -237.08808411


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      1.5445: real time      1.5565
    SETDIJ:  cpu time      0.0195: real time      0.0195
     EDDAV:  cpu time     36.1700: real time     36.4571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9858: real time      3.0050
    MIXING:  cpu time      0.2122: real time      0.2133
    --------------------------------------------
      LOOP:  cpu time     40.9324: real time     41.2520

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.6487900E-04  (-0.1923657E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5086061 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.237524     -0.693135 electrons x Angstroem
 Tr[quadrupol]     -1488.226196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151712 eV
 added-field ion interaction         16.123038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39652E-01    rms(broyden)= 0.39652E-01
  rms(prec ) = 0.41386E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0492
  4.2447  3.8617  3.8617  3.1505  3.1505  2.0454  2.0454  1.8416  1.8416  0.3917
  1.3485  1.3485  1.2022  1.2022  0.5198  0.5198  1.0088  1.0088  0.9880  0.8456
  0.8456  0.8098  0.8098  0.6572  0.6572  0.6463  0.6463  0.4835  0.4835  0.4205
  0.4205  0.2325  0.2325  0.1562  0.0352  0.0352  0.0335  0.0235  0.0041  0.0021
  0.0021  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.31106913
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.95464847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17085139
  PAW double counting   =     10802.60025739   -10827.48042670
  entropy T*S    EENTRO =        -0.00355022
  eigenvalues    EBANDS =     -1565.56273890
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09009642 eV

  energy without entropy =     -237.08654620  energy(sigma->0) =     -237.08832131


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      1.5491: real time      1.5573
    SETDIJ:  cpu time      0.0165: real time      0.0165
     EDDAV:  cpu time     35.5605: real time     35.8461
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0192: real time      3.0381
    MIXING:  cpu time      0.2205: real time      0.2216
    --------------------------------------------
      LOOP:  cpu time     40.3662: real time     40.6802

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1387903E-02  (-0.1049159E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5123266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.232910     -0.690551 electrons x Angstroem
 Tr[quadrupol]     -1488.263913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150583 eV
 added-field ion interaction         16.062929 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41360E-01    rms(broyden)= 0.41360E-01
  rms(prec ) = 0.46267E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0918
  4.2915  4.2915  4.0859  2.8959  2.8959  2.7548  2.4236  1.7315  1.7315  1.4980
  1.4980  1.2994  1.2994  0.4129  1.0142  1.0142  0.9773  0.9773  0.5058  0.5058
  0.9564  0.7965  0.7965  0.8089  0.8089  0.6595  0.6595  0.6216  0.5787  0.5195
  0.4252  0.4252  0.2388  0.2388  0.1703  0.0539  0.0312  0.0312  0.0119  0.0030
  0.0030  0.0036  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.25208896
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.94111354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17013486
  PAW double counting   =     10802.57504019   -10827.45572835
  entropy T*S    EENTRO =        -0.00300040
  eigenvalues    EBANDS =     -1565.51799598
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09148432 eV

  energy without entropy =     -237.08848392  energy(sigma->0) =     -237.08998412


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      1.5492: real time      1.5573
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time     36.6154: real time     36.9046
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9839: real time      3.0143
    MIXING:  cpu time      0.2290: real time      0.2308
    --------------------------------------------
      LOOP:  cpu time     41.3979: real time     41.7274

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1059826E-04  (-0.2152659E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5114466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.239518     -0.694252 electrons x Angstroem
 Tr[quadrupol]     -1488.435016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152201 eV
 added-field ion interaction         16.149017 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40066E-01    rms(broyden)= 0.40066E-01
  rms(prec ) = 0.43914E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0998
  4.3523  4.0260  4.0260  3.2433  2.9051  2.9051  2.0298  2.0298  1.7179  1.7179
  1.5715  1.5715  0.4019  1.1733  1.1733  1.1770  0.5253  0.5253  0.8278  0.8278
  0.9007  0.9007  0.8722  0.8722  0.7124  0.7124  0.7177  0.7177  0.4708  0.4708
  0.5783  0.5292  0.4358  0.2108  0.2108  0.1686  0.0881  0.0602  0.0090  0.0018
  0.0033  0.0033  0.0077  0.0077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.33655907
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.52979670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16675702
  PAW double counting   =     10802.46155556   -10827.34225272
  entropy T*S    EENTRO =        -0.00321733
  eigenvalues    EBANDS =     -1566.01016856
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09147372 eV

  energy without entropy =     -237.08825639  energy(sigma->0) =     -237.08986506


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      1.5484: real time      1.5617
    SETDIJ:  cpu time      0.0244: real time      0.0245
     EDDAV:  cpu time     35.7916: real time     36.0726
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0215: real time      3.0406
    MIXING:  cpu time      0.2117: real time      0.2134
    --------------------------------------------
      LOOP:  cpu time     40.5981: real time     40.9133

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2451528E-02  (-0.1607258E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5158354 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241236     -0.695214 electrons x Angstroem
 Tr[quadrupol]     -1488.726517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152623 eV
 added-field ion interaction         16.171400 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49619E-01    rms(broyden)= 0.49619E-01
  rms(prec ) = 0.59160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1325
  3.5146  3.5146  3.4883  3.4883  2.5301  2.4673  2.0159  2.0159  1.7592  1.7592
  1.5167  1.5167  1.2824  1.2824  1.0849  1.0849  1.0704  0.4984  0.4984  0.6486
  0.6486  0.8077  0.8077  0.1870  0.1870  0.0496  0.0122  0.0122  0.0017  0.0017
  0.0013  0.7260  0.7260  0.7956  0.7470  0.5509  0.5509  0.4270  0.4622  0.5599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.35851935
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.05819541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16539931
  PAW double counting   =     10802.56293503   -10827.44411513
  entropy T*S    EENTRO =        -0.00214741
  eigenvalues    EBANDS =     -1566.50541093
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09392525 eV

  energy without entropy =     -237.09177784  energy(sigma->0) =     -237.09285155


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      1.5512: real time      1.5598
    SETDIJ:  cpu time      0.0161: real time      0.0161
     EDDAV:  cpu time     35.5548: real time     35.8306
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9891: real time      3.0077
    MIXING:  cpu time      0.2045: real time      0.2056
    --------------------------------------------
      LOOP:  cpu time     40.3162: real time     40.6203

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3402925E-02  (-0.2373447E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5185796 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.238709     -0.693799 electrons x Angstroem
 Tr[quadrupol]     -1488.497913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152002 eV
 added-field ion interaction         16.138473 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59162E-01    rms(broyden)= 0.59162E-01
  rms(prec ) = 0.72521E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1469
  3.7179  3.7179  3.4300  3.4300  2.4814  2.4814  2.0243  2.0243  1.8026  1.8026
  1.5768  1.5768  1.5372  1.5372  1.0501  1.0501  0.8564  0.8564  1.0436  0.4731
  0.4731  0.0638  0.0081  0.0110  0.0110  0.0011  0.0014  0.1875  0.1875  0.6236
  0.6236  0.7357  0.7357  0.8035  0.8035  0.7285  0.5337  0.5337  0.4748  0.4748
  0.5354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.32621328
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.02371975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16662030
  PAW double counting   =     10802.97413146   -10827.85601233
  entropy T*S    EENTRO =        -0.00079144
  eigenvalues    EBANDS =     -1566.51285963
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09732818 eV

  energy without entropy =     -237.09653673  energy(sigma->0) =     -237.09693245


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      1.5518: real time      1.5606
    SETDIJ:  cpu time      0.0187: real time      0.0188
     EDDAV:  cpu time     34.8707: real time     35.1669
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0172: real time      3.0360
    MIXING:  cpu time      0.2120: real time      0.2131
    --------------------------------------------
      LOOP:  cpu time     39.6710: real time     39.9958

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.6750505E-03  (-0.6413374E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5186448 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.238519     -0.693692 electrons x Angstroem
 Tr[quadrupol]     -1488.419536

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151956 eV
 added-field ion interaction         16.136002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59083E-01    rms(broyden)= 0.59083E-01
  rms(prec ) = 0.72564E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1646
  4.0600  4.0600  3.3708  3.3708  2.4818  2.4818  2.0026  2.0026  1.9030  1.9030
  1.5539  1.5539  1.7057  1.7057  1.0296  1.0296  1.0444  0.8721  0.8721  0.4687
  0.4687  0.6249  0.6249  0.0632  0.0085  0.0113  0.0113  0.0011  0.0013  0.1813
  0.1813  0.8725  0.8725  0.7763  0.7763  0.7532  0.5514  0.5514  0.4000  0.4942
  0.6595  0.5546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.32378948
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.69981840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16269050
  PAW double counting   =     10802.74187398   -10827.62347018
  entropy T*S    EENTRO =        -0.00076250
  eigenvalues    EBANDS =     -1566.83139607
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09800323 eV

  energy without entropy =     -237.09724073  energy(sigma->0) =     -237.09762198


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      1.5562: real time      1.5679
    SETDIJ:  cpu time      0.0202: real time      0.0203
     EDDAV:  cpu time     34.4100: real time     34.6739
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9902: real time      3.0088
    MIXING:  cpu time      0.2230: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time     39.2001: real time     39.4960

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.7983450E-03  (-0.1010584E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5181883 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.244361     -0.696965 electrons x Angstroem
 Tr[quadrupol]     -1488.501376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153393 eV
 added-field ion interaction         16.212116 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56366E-01    rms(broyden)= 0.56366E-01
  rms(prec ) = 0.69107E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1752
  4.0392  4.0392  3.4350  3.4350  2.4719  2.4719  2.1016  2.1016  1.8852  1.8852
  1.7666  1.7666  1.5408  1.5408  1.1560  1.1560  0.4685  0.4685  0.0633  0.0075
  0.0121  0.0121  0.0011  0.0006  0.1799  0.1799  0.8386  0.8386  1.0342  1.0342
  0.6439  0.6439  0.7630  0.7630  0.9236  0.8425  0.8425  0.3474  0.4591  0.5768
  0.5768  0.6696  0.5502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.39846613
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.85830876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15627323
  PAW double counting   =     10802.16797892   -10827.04877474
  entropy T*S    EENTRO =        -0.00115529
  eigenvalues    EBANDS =     -1567.74077432
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09720488 eV

  energy without entropy =     -237.09604959  energy(sigma->0) =     -237.09662723


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      1.5578: real time      1.5658
    SETDIJ:  cpu time      0.0172: real time      0.0173
     EDDAV:  cpu time     35.1261: real time     35.3974
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0220: real time      3.0406
    MIXING:  cpu time      0.2263: real time      0.2275
    --------------------------------------------
      LOOP:  cpu time     39.9499: real time     40.2490

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2666901E-02  (-0.1089134E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5154561 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.255223     -0.703048 electrons x Angstroem
 Tr[quadrupol]     -1488.711188

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156082 eV
 added-field ion interaction         16.353625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46971E-01    rms(broyden)= 0.46971E-01
  rms(prec ) = 0.55881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1994
  4.3637  4.3637  3.3471  3.3471  2.6227  2.4299  2.3362  2.3362  1.8399  1.8399
  1.7764  1.7764  1.5650  1.5650  1.4177  1.4177  1.0370  1.0370  0.8547  0.8547
  0.4305  0.4305  0.0086  0.0012  0.0011  0.0110  0.0110  0.0639  0.1893  0.1893
  0.9186  0.9186  0.5633  0.5633  0.7671  0.7671  0.8067  0.8067  0.5241  0.5241
  0.6486  0.4855  0.4855  0.5294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.53728591
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.34490086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15413499
  PAW double counting   =     10801.90968031   -10826.78979579
  entropy T*S    EENTRO =        -0.00235297
  eigenvalues    EBANDS =     -1568.38767951
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09453798 eV

  energy without entropy =     -237.09218501  energy(sigma->0) =     -237.09336150


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      1.5591: real time      1.5674
    SETDIJ:  cpu time      0.0172: real time      0.0172
     EDDAV:  cpu time     36.2031: real time     36.5035
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9865: real time      3.0090
    MIXING:  cpu time      0.2093: real time      0.2107
    --------------------------------------------
      LOOP:  cpu time     40.9758: real time     41.3084

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1001942E-02  (-0.3299906E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5139451 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262248     -0.706983 electrons x Angstroem
 Tr[quadrupol]     -1488.935758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157834 eV
 added-field ion interaction         16.445161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43109E-01    rms(broyden)= 0.43109E-01
  rms(prec ) = 0.49920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2090
  3.0659  3.0659  3.0894  2.7052  2.6679  2.6679  2.4803  2.4803  2.1250  1.5665
  1.5665  1.5884  1.5153  1.5153  1.2449  1.2449  1.1681  1.1681  0.0026  0.0026
  0.0402  0.0553  0.1297  0.2179  0.9171  0.9171  0.7983  0.7983  0.4904  0.4904
  0.5852  0.5852  0.3916  0.9343  0.5764  0.5764  0.7050  0.7050  0.7630  0.7537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.62706920
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90342.85031441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15327516
  PAW double counting   =     10801.80650824   -10826.68636284
  entropy T*S    EENTRO =        -0.00278782
  eigenvalues    EBANDS =     -1568.97001352
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09353604 eV

  energy without entropy =     -237.09074822  energy(sigma->0) =     -237.09214213


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      1.5976: real time      1.6077
    SETDIJ:  cpu time      0.0178: real time      0.0179
     EDDAV:  cpu time     38.4180: real time     38.7638
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0931: real time      3.1120
    MIXING:  cpu time      0.2048: real time      0.2059
    --------------------------------------------
      LOOP:  cpu time     43.3318: real time     43.7077

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.4958071E+00  (-0.5203157E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3695604 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.420578     -0.795663 electrons x Angstroem
 Tr[quadrupol]     -1489.264350

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199913 eV
 added-field ion interaction         18.507951 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83854E+00    rms(broyden)= 0.83853E+00
  rms(prec ) = 0.10314E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2026
  3.1170  3.1170  3.1213  2.9313  2.9313  2.5719  2.5719  2.1244  2.1244  1.8322
  1.8322  1.6059  1.6059  1.4576  1.4576  0.3881  0.3881  0.0005  0.0041  0.0314
  0.0314  1.1218  1.1218  0.1155  0.2554  0.2554  0.5862  0.5862  0.9258  0.9258
  0.8007  0.8007  0.9450  0.9450  0.5747  0.5747  0.5472  0.7525  0.7525  0.7447
  0.7289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.64778063
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90336.79961580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11499470
  PAW double counting   =     10798.66359487   -10823.53155544
  entropy T*S    EENTRO =        -0.00803565
  eigenvalues    EBANDS =     -1577.50559638
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58934312 eV

  energy without entropy =     -237.58130747  energy(sigma->0) =     -237.58532529


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      1.5488: real time      1.5589
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time     35.3241: real time     35.6293
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9997: real time      3.0206
    MIXING:  cpu time      0.2113: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time     40.1038: real time     40.4412

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4954180E+00  (-0.1006859E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5168562 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.194193     -0.668865 electrons x Angstroem
 Tr[quadrupol]     -1487.585383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.141273 eV
 added-field ion interaction         15.558501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52006E-01    rms(broyden)= 0.51964E-01
  rms(prec ) = 0.62881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1985
  3.0459  3.0459  3.0868  2.8632  2.8632  2.8657  2.4404  1.9535  1.9535  2.1189
  1.9084  1.9084  1.4723  1.4723  1.3891  1.3891  0.9402  0.9402  0.0072  0.0007
  0.0240  0.0507  0.1028  0.3532  0.3532  0.2798  0.2798  0.7767  0.7767  0.6126
  0.6126  0.9204  0.9204  0.5690  0.5690  0.9420  0.9420  0.5473  0.7746  0.7746
  0.7629  0.7286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.75697076
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90348.59164842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18323674
  PAW double counting   =     10801.25378585   -10826.13187399
  entropy T*S    EENTRO =        -0.00164441
  eigenvalues    EBANDS =     -1562.39184157
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09392509 eV

  energy without entropy =     -237.09228068  energy(sigma->0) =     -237.09310289


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      1.5603: real time      1.5713
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time     34.0115: real time     34.2973
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.0376: real time      3.0600
    MIXING:  cpu time      0.2202: real time      0.2222
    --------------------------------------------
      LOOP:  cpu time     38.8498: real time     39.1712

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1402535E-01  (-0.3949521E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4932845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.273432     -0.713247 electrons x Angstroem
 Tr[quadrupol]     -1487.995911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160643 eV
 added-field ion interaction         16.590861 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84570E-01    rms(broyden)= 0.84569E-01
  rms(prec ) = 0.10125E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2160
  3.1098  3.1098  2.9311  2.9311  2.9526  2.9526  2.4600  2.0530  2.0530  2.0529
  2.0529  2.1029  1.4886  1.4886  1.4054  1.4054  1.1765  1.1765  0.0005  0.0055
  0.0358  0.0358  0.1645  0.1645  0.3567  0.3567  0.2638  1.0110  1.0110  0.7678
  0.7678  0.6079  0.6079  0.5735  0.5735  0.5513  0.5513  0.9069  0.9069  0.8081
  0.8081  0.8523  0.6975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.76996049
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90344.59850273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15776617
  PAW double counting   =     10799.95257956   -10824.82633266
  entropy T*S    EENTRO =        -0.00464754
  eigenvalues    EBANDS =     -1567.38786368
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10795045 eV

  energy without entropy =     -237.10330290  energy(sigma->0) =     -237.10562668


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      1.5597: real time      1.5692
    SETDIJ:  cpu time      0.0179: real time      0.0180
     EDDAV:  cpu time     36.6289: real time     36.9452
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9891: real time      3.0120
    MIXING:  cpu time      0.2270: real time      0.2285
    --------------------------------------------
      LOOP:  cpu time     41.4231: real time     41.7735

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1480182E-01  (-0.3643461E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4958763 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.265845     -0.708998 electrons x Angstroem
 Tr[quadrupol]     -1488.244618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158735 eV
 added-field ion interaction         16.492016 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75996E-01    rms(broyden)= 0.75996E-01
  rms(prec ) = 0.89574E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2395
  4.0754  3.1881  2.8808  2.8808  2.4611  2.4611  2.6027  2.6027  2.4531  2.1772
  2.1063  2.1063  1.6437  1.6437  1.4738  1.4738  1.1510  1.1510  0.9622  0.9622
  0.0035  0.0017  0.0469  0.0469  0.0950  0.3307  0.3307  0.7018  0.7018  0.2756
  0.2756  0.5383  0.5383  0.8590  0.8590  0.5662  0.5662  0.5748  0.6477  0.8386
  0.8386  0.7948  0.7948  0.8537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.67302365
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90343.01396267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15418012
  PAW double counting   =     10800.57818325   -10825.45396445
  entropy T*S    EENTRO =        -0.00449212
  eigenvalues    EBANDS =     -1568.85520635
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09314862 eV

  energy without entropy =     -237.08865650  energy(sigma->0) =     -237.09090256


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      1.5670: real time      1.5756
    SETDIJ:  cpu time      0.0183: real time      0.0183
     EDDAV:  cpu time     35.1378: real time     35.4112
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0169: real time      3.0372
    MIXING:  cpu time      0.2089: real time      0.2107
    --------------------------------------------
      LOOP:  cpu time     39.9494: real time     40.2533

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1339770E-01  (-0.2891373E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5201900 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.226212     -0.686799 electrons x Angstroem
 Tr[quadrupol]     -1488.551056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148951 eV
 added-field ion interaction         15.975659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61681E-01    rms(broyden)= 0.61678E-01
  rms(prec ) = 0.76574E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2767
  3.5512  3.5512  2.9300  2.9300  2.8661  2.4381  2.4381  2.4546  2.1723  2.1723
  1.9846  1.9846  1.6052  1.6052  1.4493  1.4493  0.9947  0.9947  0.0018  0.0044
  0.0392  0.0951  0.3356  0.3356  0.2775  0.2775  0.7976  0.7976  0.9369  0.9369
  0.5431  0.5431  0.7992  0.7992  0.8554  0.6688  0.6688  0.6558  0.5645  0.5645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.16645110
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90341.91281532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15441033
  PAW double counting   =     10801.59736224   -10826.47664189
  entropy T*S    EENTRO =        -0.00001919
  eigenvalues    EBANDS =     -1569.46438354
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10654633 eV

  energy without entropy =     -237.10652714  energy(sigma->0) =     -237.10653673


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      1.5596: real time      1.5684
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time     38.2109: real time     38.5108
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.9901: real time      3.0103
    MIXING:  cpu time      0.2039: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time     42.9850: real time     43.3154

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.8652326E-02  (-0.7936940E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5201909 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.201649     -0.673042 electrons x Angstroem
 Tr[quadrupol]     -1488.108126

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143043 eV
 added-field ion interaction         15.655645 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62570E-01    rms(broyden)= 0.62570E-01
  rms(prec ) = 0.77429E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2776
  3.5796  3.5796  2.9459  2.9459  2.8729  2.4072  2.4072  2.4816  2.1658  2.1658
  1.9878  1.9878  1.6317  1.6317  1.0867  1.0867  1.3811  1.3811  0.0017  0.0042
  0.0499  0.1361  0.3180  0.3180  0.2966  0.2966  0.9038  0.9038  0.7792  0.7792
  1.0039  1.0039  0.5439  0.5439  0.8238  0.8238  0.6897  0.6897  0.6191  0.5635
  0.5635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.85234510
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90342.54959110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15527018
  PAW double counting   =     10801.79244223   -10826.67274010
  entropy T*S    EENTRO =        -0.00000008
  eigenvalues    EBANDS =     -1568.52201482
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11519865 eV

  energy without entropy =     -237.11519857  energy(sigma->0) =     -237.11519861


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      1.5610: real time      1.5692
    SETDIJ:  cpu time      0.0202: real time      0.0202
     EDDAV:  cpu time     36.6876: real time     36.9702
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      3.0007: real time      3.0193
    MIXING:  cpu time      0.2125: real time      0.2136
    --------------------------------------------
      LOOP:  cpu time     41.4823: real time     41.7929

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8430031E-02  (-0.1233038E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5204700 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.188593     -0.665729 electrons x Angstroem
 Tr[quadrupol]     -1488.104245

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139952 eV
 added-field ion interaction         15.485542 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63007E-01    rms(broyden)= 0.63007E-01
  rms(prec ) = 0.77915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2992
  3.6369  3.3691  3.3691  2.9098  2.9098  2.3463  2.3463  2.4795  2.0640  2.0640
  2.1785  2.1785  2.0273  1.6036  1.6036  1.4070  1.2564  1.2564  0.9983  0.9983
  0.0018  0.0039  0.0353  0.1386  0.3434  0.3434  0.3026  0.3026  0.7960  0.7960
  0.9502  0.9502  0.8421  0.8421  0.5335  0.5335  0.7143  0.7143  0.6134  0.6134
  0.6292  0.5627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.68533331
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90342.08497371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15325255
  PAW double counting   =     10801.72459454   -10826.60537656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1568.82554875
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12362868 eV

  energy without entropy =     -237.12362868  energy(sigma->0) =     -237.12362868


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      1.5542: real time      1.5620
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time     35.5289: real time     35.8047
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9680: real time      2.9861
    MIXING:  cpu time      0.2197: real time      0.2209
    --------------------------------------------
      LOOP:  cpu time     40.2910: real time     40.5940

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1055045E-01  (-0.2452641E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5208404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.173513     -0.657282 electrons x Angstroem
 Tr[quadrupol]     -1488.078779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136423 eV
 added-field ion interaction         15.289071 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63537E-01    rms(broyden)= 0.63537E-01
  rms(prec ) = 0.78548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3174
  4.4313  2.8109  2.8109  3.0810  3.0810  2.8923  2.6442  2.4578  2.2105  2.2105
  1.7461  1.7461  2.0739  2.0739  1.9960  1.4042  1.2494  1.2494  1.0283  1.0283
  0.0018  0.0038  0.0331  0.1186  0.3388  0.3388  0.3277  0.3277  0.7891  0.7891
  0.5360  0.5360  0.7869  0.7869  0.9362  0.9362  0.8149  0.8149  0.6061  0.6061
  0.5624  0.7212  0.7083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49239093
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90341.20614075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14910362
  PAW double counting   =     10801.44374415   -10826.32509039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1569.51727664
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13417913 eV

  energy without entropy =     -237.13417913  energy(sigma->0) =     -237.13417913


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      1.5422: real time      1.5507
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time     37.5351: real time     37.8571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9785: real time      3.0036
    MIXING:  cpu time      0.2269: real time      0.2289
    --------------------------------------------
      LOOP:  cpu time     42.3021: real time     42.6597

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1042710E-01  (-0.2949870E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5211953 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.157469     -0.648297 electrons x Angstroem
 Tr[quadrupol]     -1487.928915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132718 eV
 added-field ion interaction         15.080049 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64219E-01    rms(broyden)= 0.64219E-01
  rms(prec ) = 0.79304E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3312
  4.5374  3.0304  3.0304  3.0610  3.0610  3.0342  2.5023  2.4585  2.3036  2.3036
  2.1365  2.1365  1.9914  1.7194  1.7194  1.3507  1.3507  1.3643  0.9735  0.9735
  0.0016  0.0038  0.0417  0.1103  0.4096  0.4096  0.2948  0.2948  0.7861  0.7861
  0.9615  0.9615  0.9550  0.9550  0.8050  0.8050  0.5004  0.5004  0.5103  0.8008
  0.6781  0.6781  0.5977  0.6868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.28707314
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90340.65337197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14593453
  PAW double counting   =     10801.39498818   -10826.27733211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1569.87098795
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14460623 eV

  energy without entropy =     -237.14460623  energy(sigma->0) =     -237.14460623


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      1.5410: real time      1.5522
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time     34.6240: real time     34.9010
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9474: real time      2.9656
    MIXING:  cpu time      0.2116: real time      0.2133
    --------------------------------------------
      LOOP:  cpu time     39.3437: real time     39.6517

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.7599999E-03  (-0.6925723E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5210473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.157580     -0.648359 electrons x Angstroem
 Tr[quadrupol]     -1487.934957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132744 eV
 added-field ion interaction         15.081494 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64267E-01    rms(broyden)= 0.64267E-01
  rms(prec ) = 0.79367E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3427
  4.1070  4.1070  3.0505  3.0505  2.8853  2.8853  2.4488  2.4488  2.2569  2.1287
  2.1287  1.8872  1.8872  1.3669  1.3669  0.0050  0.0019  0.0566  0.0566  0.8640
  0.8640  1.1699  1.1699  1.1040  1.1040  0.3814  0.3814  0.3917  0.3917  0.5217
  0.5217  0.6483  0.6483  0.8565  0.8565  0.7152  0.7152  0.8331  0.8331  0.6087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.28849283
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90340.17149704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14440813
  PAW double counting   =     10801.32049353   -10826.20294350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1570.35341013
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14536623 eV

  energy without entropy =     -237.14536623  energy(sigma->0) =     -237.14536623


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      1.5543: real time      1.5630
    SETDIJ:  cpu time      0.0178: real time      0.0179
     EDDAV:  cpu time     35.9643: real time     36.2568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9992: real time      3.0183
    MIXING:  cpu time      0.2050: real time      0.2062
    --------------------------------------------
      LOOP:  cpu time     40.7409: real time     41.0624

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1224214E-01  (-0.2170047E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5206137 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.180431     -0.661157 electrons x Angstroem
 Tr[quadrupol]     -1488.033272

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.138036 eV
 added-field ion interaction         15.379204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63846E-01    rms(broyden)= 0.63846E-01
  rms(prec ) = 0.78890E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3808
  4.6951  4.6951  2.9934  2.9934  2.9964  2.7937  2.7351  2.3710  2.2550  2.2550
  2.1552  2.1552  2.0715  1.4647  1.4647  1.2477  1.2477  0.0050  0.0017  0.0674
  0.0674  1.0765  1.0765  0.8614  0.8614  0.3866  0.3866  0.7383  0.7383  0.3271
  0.4603  0.4603  0.4942  0.5832  0.5832  0.8551  0.8551  0.7844  0.7844  0.7839
  0.7839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.58091067
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90339.21166929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14105360
  PAW double counting   =     10800.76830001   -10825.64927263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1571.59153640
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13312409 eV

  energy without entropy =     -237.13312409  energy(sigma->0) =     -237.13312409


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      1.5516: real time      1.5602
    SETDIJ:  cpu time      0.0178: real time      0.0178
     EDDAV:  cpu time     37.5092: real time     37.8024
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9662: real time      2.9845
    MIXING:  cpu time      0.2138: real time      0.2153
    --------------------------------------------
      LOOP:  cpu time     42.2591: real time     42.5807

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.8409373E-02  (-0.2708971E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5204067 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.193128     -0.668269 electrons x Angstroem
 Tr[quadrupol]     -1487.989961

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.141022 eV
 added-field ion interaction         15.544633 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63407E-01    rms(broyden)= 0.63407E-01
  rms(prec ) = 0.78359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3817
  4.8137  4.8137  3.1023  3.1023  3.0207  2.8236  2.8236  2.3892  2.3892  2.1567
  2.1567  2.2435  2.1078  1.5028  1.5028  1.2691  1.2691  0.0044  0.0010  0.1200
  0.1200  0.1490  0.7151  0.7151  0.4089  0.4089  0.8560  0.8560  1.0404  1.0404
  0.5266  0.5266  0.3993  0.8467  0.8467  0.6282  0.6282  0.8112  0.8112  0.6507
  0.6507  0.7825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.74335381
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90338.63655099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13854264
  PAW double counting   =     10800.36919011   -10825.24908614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1572.31925410
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12471472 eV

  energy without entropy =     -237.12471472  energy(sigma->0) =     -237.12471472


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      1.5504: real time      1.5587
    SETDIJ:  cpu time      0.0174: real time      0.0175
     EDDAV:  cpu time     37.1245: real time     37.4336
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.0133: real time      3.0404
    MIXING:  cpu time      0.2190: real time      0.2212
    --------------------------------------------
      LOOP:  cpu time     41.9250: real time     42.2717

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.7821327E-02  (-0.1246026E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5202640 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.204013     -0.674366 electrons x Angstroem
 Tr[quadrupol]     -1487.887704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143606 eV
 added-field ion interaction         15.686439 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62959E-01    rms(broyden)= 0.62959E-01
  rms(prec ) = 0.77849E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3999
  4.9753  4.9753  3.2134  3.2134  3.0210  2.8275  2.8275  2.4244  2.1853  2.1853
  2.2825  2.2565  2.1059  1.6046  1.6046  1.2595  1.2595  0.9562  0.9562  0.0011
  0.0083  0.0576  0.0576  1.1996  0.2488  0.4042  0.4042  1.0337  0.5260  0.5260
  0.8465  0.8465  0.7119  0.7119  0.8040  0.8040  0.8215  0.8004  0.8004  0.5052
  0.6348  0.6348  0.6717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.88257584
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90338.41380114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13743794
  PAW double counting   =     10800.23967555   -10825.11903518
  entropy T*S    EENTRO =        -0.00000012
  eigenvalues    EBANDS =     -1572.67283624
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11689339 eV

  energy without entropy =     -237.11689327  energy(sigma->0) =     -237.11689333


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      1.5461: real time      1.5556
    SETDIJ:  cpu time      0.0162: real time      0.0163
     EDDAV:  cpu time     34.3965: real time     34.6936
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9941: real time      3.0128
    MIXING:  cpu time      0.2283: real time      0.2304
    --------------------------------------------
      LOOP:  cpu time     39.1816: real time     39.5091

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.9820739E-02  (-0.1477408E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5199963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.218421     -0.682435 electrons x Angstroem
 Tr[quadrupol]     -1487.775375

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147064 eV
 added-field ion interaction         15.874151 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62368E-01    rms(broyden)= 0.62368E-01
  rms(prec ) = 0.77086E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5005
  7.1571  7.1571  3.2050  3.2050  2.9820  2.9820  2.7866  2.5079  2.2148  2.2148
  2.1880  2.1880  2.1307  1.7460  1.4930  1.4930  1.2940  1.2940  0.0038  0.0009
  0.0761  0.0761  1.0427  1.0427  1.0649  0.8682  0.8682  0.4074  0.4074  0.3216
  0.3951  0.5301  0.5301  0.7231  0.7231  0.9178  0.6154  0.6154  0.7509  0.7509
  0.8235  0.8235  0.7011  0.7011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.06683004
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90338.11184915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13582371
  PAW double counting   =     10800.14758098   -10825.02631863
  entropy T*S    EENTRO =        -0.00007387
  eigenvalues    EBANDS =     -1573.14815567
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10707266 eV

  energy without entropy =     -237.10699878  energy(sigma->0) =     -237.10703572


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      1.5439: real time      1.5521
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time     37.3431: real time     37.6386
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0242: real time      3.0427
    MIXING:  cpu time      0.2100: real time      0.2116
    --------------------------------------------
      LOOP:  cpu time     42.1408: real time     42.4647

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.9315546E-02  (-0.2139370E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5167422 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.233493     -0.690877 electrons x Angstroem
 Tr[quadrupol]     -1487.694913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150725 eV
 added-field ion interaction         16.070524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50341E-01    rms(broyden)= 0.50341E-01
  rms(prec ) = 0.60819E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4453
  5.2361  5.2361  3.0101  3.0101  3.1089  2.7653  2.4497  2.4497  2.1345  2.1345
  2.1880  2.1880  2.1762  1.0924  1.0924  1.5764  1.4341  1.4341  0.0025  0.0023
  0.1348  0.1348  0.5934  0.5934  0.3397  0.4305  0.4305  0.8020  0.8020  0.6716
  0.6716  0.9141  0.9141  1.0250  1.0250  0.5773  0.7845  0.7845  0.6592  0.8009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.25954158
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90337.93159242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13513223
  PAW double counting   =     10800.10484484   -10824.98293361
  entropy T*S    EENTRO =        -0.00193108
  eigenvalues    EBANDS =     -1573.50990859
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09775711 eV

  energy without entropy =     -237.09582603  energy(sigma->0) =     -237.09679157


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      1.5623: real time      1.5705
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time     37.4678: real time     37.7817
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.0550: real time      3.0734
    MIXING:  cpu time      0.2053: real time      0.2063
    --------------------------------------------
      LOOP:  cpu time     42.3112: real time     42.6529

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1114315E+00  (-0.1413916E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4478413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.331681     -0.745872 electrons x Angstroem
 Tr[quadrupol]     -1487.009851

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175676 eV
 added-field ion interaction         17.349763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33611E+00    rms(broyden)= 0.33611E+00
  rms(prec ) = 0.40971E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4337
  5.6586  5.6586  2.8740  2.8740  2.9827  2.7752  2.4697  2.4697  2.3949  2.0954
  2.0954  2.0279  2.0279  1.8345  1.2514  1.2514  1.4422  1.4422  0.0006  0.0015
  0.0139  0.1409  0.1409  0.3293  0.4261  0.4261  0.7267  0.7267  0.6243  0.6243
  0.7541  0.7541  0.9153  0.9153  1.0122  1.0122  0.5764  0.7807  0.7807  0.8055
  0.6684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.51383004
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.54060263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11694758
  PAW double counting   =     10798.87565589   -10823.74873228
  entropy T*S    EENTRO =        -0.01008165
  eigenvalues    EBANDS =     -1578.24529555
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.20918865 eV

  energy without entropy =     -237.19910700  energy(sigma->0) =     -237.20414783


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      1.5592: real time      1.5675
    SETDIJ:  cpu time      0.0216: real time      0.0216
     EDDAV:  cpu time     35.1139: real time     35.4095
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0767: real time      3.0974
    MIXING:  cpu time      0.2103: real time      0.2114
    --------------------------------------------
      LOOP:  cpu time     39.9822: real time     40.3080

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1730474E-01  (-0.3171575E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4530320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.320645     -0.739691 electrons x Angstroem
 Tr[quadrupol]     -1486.572727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172776 eV
 added-field ion interaction         17.205972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30526E+00    rms(broyden)= 0.30526E+00
  rms(prec ) = 0.37179E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4243
  6.0411  6.0411  3.0028  3.0028  2.9884  2.7740  2.3793  2.3623  2.3623  2.1662
  2.1662  1.9908  1.9367  1.9367  1.1636  1.1636  1.3953  1.3953  0.0272  0.0020
  0.0014  0.0469  0.1498  0.1498  0.8525  0.8525  1.0682  1.0682  0.9366  0.9366
  0.6433  0.6433  0.6746  0.6746  0.3339  0.4548  0.4548  0.7687  0.7687  0.5778
  0.7936  0.6718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.37293889
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.28271142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11426464
  PAW double counting   =     10798.66427387   -10823.53744287
  entropy T*S    EENTRO =        -0.01069507
  eigenvalues    EBANDS =     -1578.34160190
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.19188391 eV

  energy without entropy =     -237.18118884  energy(sigma->0) =     -237.18653638


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      1.5513: real time      1.5596
    SETDIJ:  cpu time      0.0201: real time      0.0201
     EDDAV:  cpu time     35.2714: real time     35.5682
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0070: real time      3.0296
    MIXING:  cpu time      0.2190: real time      0.2208
    --------------------------------------------
      LOOP:  cpu time     40.0692: real time     40.3987

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.5708578E-01  (-0.1260838E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4857937 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.298354     -0.727206 electrons x Angstroem
 Tr[quadrupol]     -1486.795686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166993 eV
 added-field ion interaction         16.915561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13972E+00    rms(broyden)= 0.13972E+00
  rms(prec ) = 0.15900E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4398
  7.1323  7.1323  2.9483  2.9483  2.9198  2.5595  2.5595  2.5028  2.3542  2.0828
  2.0828  2.1421  2.1421  1.7516  1.2470  1.2470  1.3533  1.3533  0.8964  0.8964
  0.0556  0.0556  0.0124  0.0124  0.0022  0.0450  1.0419  1.0419  0.9278  0.9278
  0.2125  0.5431  0.5431  0.6755  0.6755  0.3750  0.4576  0.4576  0.7658  0.7658
  0.5762  0.8060  0.6826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08831122
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.86675928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11751231
  PAW double counting   =     10798.91027887   -10823.78462267
  entropy T*S    EENTRO =        -0.00286336
  eigenvalues    EBANDS =     -1577.42574516
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13479813 eV

  energy without entropy =     -237.13193477  energy(sigma->0) =     -237.13336645


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      1.5749: real time      1.5842
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time     34.0128: real time     34.2813
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0796: real time      3.0983
    MIXING:  cpu time      0.2309: real time      0.2322
    --------------------------------------------
      LOOP:  cpu time     38.9182: real time     39.2162

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.6651090E-01  (-0.2651545E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4563579 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.345344     -0.753525 electrons x Angstroem
 Tr[quadrupol]     -1487.087049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179299 eV
 added-field ion interaction         17.527770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28499E+00    rms(broyden)= 0.28499E+00
  rms(prec ) = 0.34603E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4314
  7.1774  7.1774  2.9396  2.9396  2.9660  2.6723  2.6723  2.3786  2.3753  2.0694
  2.0694  2.0325  2.0325  1.7542  1.2251  1.2251  0.4017  0.4017  1.3843  1.3843
  0.0504  0.0028  0.0001  0.0283  0.0605  0.8966  0.8966  0.2059  1.0329  1.0329
  0.9469  0.9469  0.6600  0.6600  0.6782  0.6782  0.4171  0.4622  0.4622  0.5621
  0.7619  0.7619  0.8087  0.6906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.68821344
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.45966733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09482970
  PAW double counting   =     10797.01455621   -10821.88538586
  entropy T*S    EENTRO =        -0.01063821
  eigenvalues    EBANDS =     -1582.47230692
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.20130903 eV

  energy without entropy =     -237.19067081  energy(sigma->0) =     -237.19598992


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      1.5709: real time      1.5792
    SETDIJ:  cpu time      0.0216: real time      0.0217
     EDDAV:  cpu time     36.1810: real time     36.4698
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0519: real time      3.0707
    MIXING:  cpu time      0.2118: real time      0.2129
    --------------------------------------------
      LOOP:  cpu time     41.0377: real time     41.3548

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2660136E-01  (-0.6783063E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4660644 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.336050     -0.748319 electrons x Angstroem
 Tr[quadrupol]     -1487.192515

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176830 eV
 added-field ion interaction         17.406682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21427E+00    rms(broyden)= 0.21427E+00
  rms(prec ) = 0.26025E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4501
  8.1404  8.1404  2.7525  2.7525  2.7009  2.3128  2.3128  2.3004  1.8842  1.8842
  1.8667  1.8667  1.6067  1.6067  1.5425  1.2061  1.2061  0.4269  0.4269  1.2004
  0.0147  0.0147  0.0006  0.0095  0.0573  0.9254  0.9254  0.2667  0.4433  0.4433
  0.3821  0.4172  0.4172  1.0386  0.6820  0.6820  0.7720  0.7720  0.8661  0.7380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.56959464
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.60435010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09487146
  PAW double counting   =     10796.48964801   -10821.36000506
  entropy T*S    EENTRO =        -0.00870417
  eigenvalues    EBANDS =     -1582.18485239
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.17470766 eV

  energy without entropy =     -237.16600349  energy(sigma->0) =     -237.17035558


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      1.5779: real time      1.5862
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time     34.0048: real time     34.2776
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.1080: real time      3.1274
    MIXING:  cpu time      0.2052: real time      0.2069
    --------------------------------------------
      LOOP:  cpu time     38.9158: real time     39.2180

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1762616E-01  (-0.6308332E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4701840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.326143     -0.742770 electrons x Angstroem
 Tr[quadrupol]     -1487.508010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174218 eV
 added-field ion interaction         17.277604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17693E+00    rms(broyden)= 0.17693E+00
  rms(prec ) = 0.21697E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4426
  8.1136  8.1136  2.9951  2.9951  2.6631  2.4341  2.4341  2.0431  2.0431  2.1454
  2.1454  0.4760  0.4760  1.7547  1.5841  1.5841  1.5239  1.0404  1.0404  0.1468
  0.9898  0.9898  1.1139  1.1139  0.0020  0.0020  0.0080  0.1307  0.1307  0.3120
  0.3120  0.3067  0.4650  0.4650  0.6778  0.6778  0.8661  0.7491  0.7491  0.7467
  0.5859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.44312906
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.51426864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10671961
  PAW double counting   =     10797.27741501   -10822.14891743
  entropy T*S    EENTRO =        -0.00702385
  eigenvalues    EBANDS =     -1579.14322520
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15708151 eV

  energy without entropy =     -237.15005765  energy(sigma->0) =     -237.15356958


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      1.5636: real time      1.5730
    SETDIJ:  cpu time      0.0222: real time      0.0223
     EDDAV:  cpu time     35.5038: real time     35.8007
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9868: real time      3.0055
    MIXING:  cpu time      0.2131: real time      0.2143
    --------------------------------------------
      LOOP:  cpu time     40.2900: real time     40.6163

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.5922635E-01  (-0.5999139E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4969466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.261528     -0.706580 electrons x Angstroem
 Tr[quadrupol]     -1487.238521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157654 eV
 added-field ion interaction         16.435777 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98364E-01    rms(broyden)= 0.98364E-01
  rms(prec ) = 0.10853E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4592
  8.5728  8.5728  2.9366  2.9366  2.7549  2.1724  2.1724  2.4243  2.2086  2.2086
  1.8563  1.8563  1.7177  1.5258  1.5258  1.1900  1.1900  0.7261  0.7261  0.3819
  0.3819  0.1603  1.1329  1.1329  0.9649  0.9649  0.0134  0.0104  0.0014  0.0015
  0.1111  0.2277  0.5119  0.5119  0.4726  0.6737  0.6737  0.8625  0.7531  0.7531
  0.7180  0.5989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.61786581
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.80050931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10864191
  PAW double counting   =     10796.83344075   -10821.70580077
  entropy T*S    EENTRO =        -0.00237899
  eigenvalues    EBANDS =     -1577.97820450
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09785516 eV

  energy without entropy =     -237.09547617  energy(sigma->0) =     -237.09666566


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      1.5760: real time      1.5861
    SETDIJ:  cpu time      0.0169: real time      0.0170
     EDDAV:  cpu time     36.6679: real time     36.9632
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      2.9989: real time      3.0176
    MIXING:  cpu time      0.2205: real time      0.2217
    --------------------------------------------
      LOOP:  cpu time     41.4805: real time     41.8060

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3538070E-01  (-0.7161574E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5215434 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.202154     -0.673324 electrons x Angstroem
 Tr[quadrupol]     -1488.585544

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143163 eV
 added-field ion interaction         15.662217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63051E-01    rms(broyden)= 0.63046E-01
  rms(prec ) = 0.78376E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4789
  8.8322  8.8322  2.9272  2.9272  2.8113  2.1747  2.1747  2.3166  2.1972  2.1972
  2.0295  2.0295  1.7279  1.7279  1.3835  1.3835  1.6629  0.9449  0.9449  1.2238
  0.1319  0.2827  0.2827  0.0013  0.0013  0.0075  0.0694  0.4362  0.4362  0.2253
  0.2253  1.1649  0.8488  0.8488  0.7129  0.7129  0.8627  0.7473  0.7473  0.7168
  0.4830  0.5996  0.5996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.85879652
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.49074883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11710644
  PAW double counting   =     10798.44954159   -10823.32721930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1576.56980223
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13323586 eV

  energy without entropy =     -237.13323586  energy(sigma->0) =     -237.13323586


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      1.5802: real time      1.5892
    SETDIJ:  cpu time      0.0176: real time      0.0177
     EDDAV:  cpu time     35.1406: real time     35.5425
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      3.0013: real time      3.0208
    MIXING:  cpu time      0.2276: real time      0.2288
    --------------------------------------------
      LOOP:  cpu time     39.9680: real time     40.3998

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.2649235E-01  (-0.2030851E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5204598 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241898     -0.695585 electrons x Angstroem
 Tr[quadrupol]     -1488.447862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152786 eV
 added-field ion interaction         16.180019 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62961E-01    rms(broyden)= 0.62961E-01
  rms(prec ) = 0.77897E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4815
  9.1287  9.1287  2.9575  2.9575  2.6123  2.6123  2.7744  2.2457  2.2457  2.2201
  2.0609  2.0609  1.7172  1.7172  1.6811  1.2478  1.2478  0.9778  0.9778  1.1909
  1.1909  0.3391  0.3391  0.1107  0.1107  0.0642  0.0090  0.0090  0.0006  0.8280
  0.8280  0.1614  0.2599  0.4772  0.4772  0.7325  0.7325  0.7545  0.7545  0.8166
  0.5060  0.6100  0.6100  0.7012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.36697635
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.73412583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11953378
  PAW double counting   =     10799.54853464   -10824.42622512
  entropy T*S    EENTRO =        -0.00004974
  eigenvalues    EBANDS =     -1576.81047756
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10674351 eV

  energy without entropy =     -237.10669378  energy(sigma->0) =     -237.10671864


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      1.5779: real time      1.5870
    SETDIJ:  cpu time      0.0209: real time      0.0210
     EDDAV:  cpu time     35.5277: real time     35.8241
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0205: real time      3.0397
    MIXING:  cpu time      0.2119: real time      0.2133
    --------------------------------------------
      LOOP:  cpu time     40.3595: real time     40.6856

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1321187E-01  (-0.3849246E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5055300 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.273473     -0.713270 electrons x Angstroem
 Tr[quadrupol]     -1488.514051

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160654 eV
 added-field ion interaction         16.591395 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52014E-01    rms(broyden)= 0.52012E-01
  rms(prec ) = 0.54063E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5012
  8.8185  8.8185  2.7568  2.7568  2.9516  2.9516  2.3448  2.3448  2.1381  2.0292
  2.0292  1.8773  1.4514  1.4514  1.1336  1.1336  0.1839  0.5665  0.5665  1.0281
  1.0281  0.2410  0.2410  0.0278  0.0013  0.0013  0.0145  0.0872  1.1339  1.1339
  0.2897  0.6293  0.6293  0.9277  0.8383  0.8383  0.4970  0.6096  0.8446  0.7023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.77048363
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.79569087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12188861
  PAW double counting   =     10799.45330948   -10824.32971424
  entropy T*S    EENTRO =        -0.00372804
  eigenvalues    EBANDS =     -1577.13917016
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09353164 eV

  energy without entropy =     -237.08980361  energy(sigma->0) =     -237.09166762


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      1.5803: real time      1.5893
    SETDIJ:  cpu time      0.0200: real time      0.0200
     EDDAV:  cpu time     36.6327: real time     36.9135
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0011: real time      3.0219
    MIXING:  cpu time      0.2045: real time      0.2056
    --------------------------------------------
      LOOP:  cpu time     41.4390: real time     41.7508

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.6052926E-02  (-0.2385913E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4939753 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.293495     -0.724484 electrons x Angstroem
 Tr[quadrupol]     -1488.747394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165745 eV
 added-field ion interaction         16.852253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94810E-01    rms(broyden)= 0.94810E-01
  rms(prec ) = 0.10855E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4787
  8.8029  8.8029  2.6942  2.6942  2.9108  2.9108  2.3968  2.3209  2.3209  1.8343
  1.8343  1.8710  0.5189  1.4521  1.4521  0.7031  0.7031  1.1040  1.1040  1.2797
  1.0326  1.0326  0.2362  0.2362  0.0650  0.0013  0.0013  0.0142  0.0798  0.2317
  0.2692  1.0865  0.6610  0.6610  0.9552  0.8512  0.8512  0.5038  0.5917  0.7206
  0.8345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.02625067
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.39138226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12145564
  PAW double counting   =     10799.08374076   -10823.95902645
  entropy T*S    EENTRO =        -0.00276309
  eigenvalues    EBANDS =     -1577.80694978
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09958457 eV

  energy without entropy =     -237.09682148  energy(sigma->0) =     -237.09820302


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      1.5799: real time      1.5884
    SETDIJ:  cpu time      0.0172: real time      0.0172
     EDDAV:  cpu time     38.6851: real time     38.9928
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0181: real time      3.0379
    MIXING:  cpu time      0.2144: real time      0.2159
    --------------------------------------------
      LOOP:  cpu time     43.5153: real time     43.8528

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.2541261E-02  (-0.3010801E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4934140 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.297974     -0.726993 electrons x Angstroem
 Tr[quadrupol]     -1488.770777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166895 eV
 added-field ion interaction         16.910604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97030E-01    rms(broyden)= 0.97030E-01
  rms(prec ) = 0.11148E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4489
  8.8919  8.8919  2.7680  2.7680  2.8308  2.8308  2.4140  2.3520  2.3520  1.9269
  1.8771  1.8771  0.4369  1.4744  1.4744  0.2118  0.6447  0.6447  1.1041  1.1041
  0.2446  0.2446  0.0195  0.0195  0.0002  0.0036  0.0934  0.9712  0.9712  0.2031
  0.2735  1.1641  1.0241  1.0241  0.6477  0.6477  0.8580  0.8580  0.5161  0.8175
  0.6584  0.7198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08345230
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.25618609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12068434
  PAW double counting   =     10799.05900539   -10823.93420007
  entropy T*S    EENTRO =        -0.00257571
  eigenvalues    EBANDS =     -1578.00139594
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10212583 eV

  energy without entropy =     -237.09955012  energy(sigma->0) =     -237.10083797


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      1.5772: real time      1.5878
    SETDIJ:  cpu time      0.0172: real time      0.0173
     EDDAV:  cpu time     34.8209: real time     35.1364
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9983: real time      3.0171
    MIXING:  cpu time      0.2201: real time      0.2213
    --------------------------------------------
      LOOP:  cpu time     39.6342: real time     39.9803

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1003793E-02  (-0.2825066E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4932718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.298091     -0.727058 electrons x Angstroem
 Tr[quadrupol]     -1488.719478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166925 eV
 added-field ion interaction         16.912128 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98162E-01    rms(broyden)= 0.98162E-01
  rms(prec ) = 0.11264E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4602
  8.5798  8.5798  2.8463  2.8463  2.8387  2.8387  2.4175  2.3648  2.3648  1.2908
  1.2908  1.9517  1.9517  1.6988  0.5363  1.2709  1.2709  1.2069  1.0800  1.0800
  1.0736  1.0736  0.9874  0.9874  0.9667  0.9667  0.2524  0.2524  0.7650  0.7650
  0.4846  0.4846  0.1010  0.0176  0.0176  0.0013  0.0001  0.2729  0.3502  0.4881
  0.7436  0.7154  0.7154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08494546
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.27013203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12112524
  PAW double counting   =     10798.90520853   -10823.78008610
  entropy T*S    EENTRO =        -0.00247749
  eigenvalues    EBANDS =     -1577.99080320
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10312962 eV

  energy without entropy =     -237.10065214  energy(sigma->0) =     -237.10189088


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      1.5805: real time      1.5882
    SETDIJ:  cpu time      0.0178: real time      0.0178
     EDDAV:  cpu time     34.2317: real time     34.4967
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0135: real time      3.0412
    MIXING:  cpu time      0.2286: real time      0.2302
    --------------------------------------------
      LOOP:  cpu time     39.0726: real time     39.3748

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1166853E-02  (-0.8656678E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4934005 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.296132     -0.725961 electrons x Angstroem
 Tr[quadrupol]     -1488.709670

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166422 eV
 added-field ion interaction         16.886615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98050E-01    rms(broyden)= 0.98050E-01
  rms(prec ) = 0.11240E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4430
  8.5299  8.5299  2.8090  2.8090  1.3583  2.8478  2.8478  2.4509  2.3543  2.3543
  1.9545  1.9545  1.1071  1.1071  1.6511  1.2191  1.2191  1.1958  1.1958  1.2422
  1.0355  1.0355  0.9518  0.9518  1.0120  1.0120  0.7547  0.7547  0.5053  0.5053
  0.2037  0.2037  0.0573  0.0573  0.0079  0.0006  0.0006  0.3715  0.3715  0.2848
  0.4887  0.7741  0.7225  0.6939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.05993595
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.28468547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12123264
  PAW double counting   =     10798.86203818   -10823.73690400
  entropy T*S    EENTRO =        -0.00249258
  eigenvalues    EBANDS =     -1577.95017745
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10196277 eV

  energy without entropy =     -237.09947019  energy(sigma->0) =     -237.10071648


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      1.5749: real time      1.5880
    SETDIJ:  cpu time      0.0182: real time      0.0183
     EDDAV:  cpu time     31.3102: real time     31.5480
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.9889: real time      3.0076
    MIXING:  cpu time      0.2115: real time      0.2130
    --------------------------------------------
      LOOP:  cpu time     36.1045: real time     36.3757

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.6716984E-03  (-0.5765691E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4934998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.294343     -0.724959 electrons x Angstroem
 Tr[quadrupol]     -1488.674281

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165963 eV
 added-field ion interaction         16.863298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98945E-01    rms(broyden)= 0.98945E-01
  rms(prec ) = 0.11307E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4685
  7.7121  7.7121  2.9328  2.9328  1.2657  2.9360  2.7535  2.5624  2.5624  1.5547
  1.5547  1.9923  1.9923  1.1802  1.1802  1.5425  1.5425  1.1881  1.1881  0.2684
  0.2684  0.0276  0.0276  0.0017  0.0008  0.0846  1.1253  0.3827  0.3827  0.5079
  0.5079  0.8304  0.8304  0.8970  0.8970  0.5558  0.5558  0.8101  0.8101  0.6806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.03707781
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.33466202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12179840
  PAW double counting   =     10798.84418130   -10823.71905905
  entropy T*S    EENTRO =        -0.00243045
  eigenvalues    EBANDS =     -1577.87728701
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10129107 eV

  energy without entropy =     -237.09886062  energy(sigma->0) =     -237.10007585


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time      1.5774: real time      1.5856
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time     31.5692: real time     31.8242
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0112: real time      3.0321
    MIXING:  cpu time      0.2043: real time      0.2053
    --------------------------------------------
      LOOP:  cpu time     36.3819: real time     36.6671

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.2431800E-03  (-0.3076603E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4935293 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.293911     -0.724717 electrons x Angstroem
 Tr[quadrupol]     -1488.666053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165852 eV
 added-field ion interaction         16.857677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98731E-01    rms(broyden)= 0.98731E-01
  rms(prec ) = 0.11284E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4901
  8.3844  8.3844  2.9521  2.9521  1.2944  2.7850  2.7850  2.4588  2.4588  1.4874
  1.4874  2.0172  2.0172  1.6050  1.5401  1.5401  1.1669  1.1669  0.9653  0.9653
  1.1779  1.1779  1.1257  0.2726  0.2726  0.0250  0.0250  0.0019  0.0005  0.0878
  0.3915  0.3915  0.4955  0.4955  0.7373  0.7373  0.5517  0.5517  0.7281  0.7173
  0.7173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.03156747
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.31694087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12175221
  PAW double counting   =     10798.77467860   -10823.64938630
  entropy T*S    EENTRO =        -0.00244659
  eigenvalues    EBANDS =     -1577.88936235
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10104789 eV

  energy without entropy =     -237.09860130  energy(sigma->0) =     -237.09982459


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time      1.5754: real time      1.5837
    SETDIJ:  cpu time      0.0179: real time      0.0179
     EDDAV:  cpu time     35.0621: real time     35.3490
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0012: real time      3.0195
    MIXING:  cpu time      0.2120: real time      0.2132
    --------------------------------------------
      LOOP:  cpu time     39.8691: real time     40.1838

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.4084934E-02  (-0.9636043E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4963233 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286769     -0.720717 electrons x Angstroem
 Tr[quadrupol]     -1488.627951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164026 eV
 added-field ion interaction         16.764624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88658E-01    rms(broyden)= 0.88658E-01
  rms(prec ) = 0.99242E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5093
  8.6565  8.6565  3.3207  3.3207  2.7972  2.7972  2.5636  2.3464  0.7491  1.4683
  1.4683  2.0093  2.0093  1.7130  1.7130  1.6047  1.3123  1.3123  1.0373  1.0373
  0.3612  0.3612  1.1172  1.1172  1.1512  0.0270  0.0270  0.0016  0.0004  0.0956
  0.7632  0.7632  0.4889  0.4889  0.4149  0.4149  0.3622  0.9000  0.4971  0.7118
  0.7164  0.7164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.94034038
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.59008521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12270062
  PAW double counting   =     10799.20576745   -10824.08169912
  entropy T*S    EENTRO =        -0.00303398
  eigenvalues    EBANDS =     -1577.52004304
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09696296 eV

  energy without entropy =     -237.09392898  energy(sigma->0) =     -237.09544597


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time      1.5811: real time      1.5898
    SETDIJ:  cpu time      0.0379: real time      0.0379
     EDDAV:  cpu time     38.4514: real time     38.7560
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0219: real time      3.0406
    MIXING:  cpu time      0.2229: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time     43.3157: real time     43.6490

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.3429241E-02  (-0.5778045E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5039122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286621     -0.720634 electrons x Angstroem
 Tr[quadrupol]     -1488.941090

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163988 eV
 added-field ion interaction         16.762692 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55036E-01    rms(broyden)= 0.55035E-01
  rms(prec ) = 0.58028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5135
  8.7237  8.7237  3.3128  3.3128  2.7646  2.7646  2.5768  2.3561  2.1539  2.1539
  1.4398  1.4398  1.7463  1.7463  1.1882  1.1882  1.5460  1.2743  1.2743  1.2287
  1.2287  1.1832  0.9475  0.9475  0.2162  0.2162  0.0201  0.0201  0.0004  0.0013
  0.1309  0.4748  0.4748  0.3350  0.3350  0.7449  0.7449  0.5793  0.5793  0.8792
  0.7407  0.6820  0.6820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.93844693
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.49153820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12161690
  PAW double counting   =     10799.75895055   -10824.63607600
  entropy T*S    EENTRO =        -0.00390801
  eigenvalues    EBANDS =     -1577.61011582
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09353372 eV

  energy without entropy =     -237.08962570  energy(sigma->0) =     -237.09157971


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time      1.5928: real time      1.6009
    SETDIJ:  cpu time      0.0177: real time      0.0177
     EDDAV:  cpu time     36.1875: real time     36.4717
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9944: real time      3.0147
    MIXING:  cpu time      0.2289: real time      0.2304
    --------------------------------------------
      LOOP:  cpu time     41.0217: real time     41.3359

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2464841E-02  (-0.4043323E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4967123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.298381     -0.727221 electrons x Angstroem
 Tr[quadrupol]     -1489.172814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167000 eV
 added-field ion interaction         16.915918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77822E-01    rms(broyden)= 0.77822E-01
  rms(prec ) = 0.88505E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4860
  8.6910  8.6910  3.4148  3.4148  2.8636  2.8636  2.5706  2.3327  1.9382  1.9382
  1.4631  1.4631  2.0144  2.0144  0.6367  1.3720  1.3720  1.5305  0.7584  0.7584
  1.2362  1.2362  1.2437  0.9115  0.9115  0.0551  0.0551  0.0015  0.0054  0.0054
  0.2683  0.2683  0.7708  0.7708  0.2629  0.5129  0.5129  0.3767  0.3767  0.4225
  0.8837  0.7369  0.7369  0.7188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08866107
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.43842339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12145602
  PAW double counting   =     10799.93258907   -10824.80944458
  entropy T*S    EENTRO =        -0.00383110
  eigenvalues    EBANDS =     -1577.81609560
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09599856 eV

  energy without entropy =     -237.09216745  energy(sigma->0) =     -237.09408300


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time      1.5874: real time      1.5969
    SETDIJ:  cpu time      0.0167: real time      0.0167
     EDDAV:  cpu time     35.3171: real time     35.6077
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0173: real time      3.0374
    MIXING:  cpu time      0.2106: real time      0.2118
    --------------------------------------------
      LOOP:  cpu time     40.1495: real time     40.4710

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2851882E-02  (-0.6510895E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5049096 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.293259     -0.724352 electrons x Angstroem
 Tr[quadrupol]     -1489.272321

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165685 eV
 added-field ion interaction         16.849176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49320E-01    rms(broyden)= 0.49319E-01
  rms(prec ) = 0.51539E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4256
  7.4889  7.4889  3.0900  3.0900  2.7083  2.2039  2.2039  2.3395  1.0023  1.0023
  1.9932  1.9932  1.2828  1.2828  1.7354  1.7354  1.3616  1.3616  1.3005  0.9916
  0.9916  0.2276  0.2276  0.0262  0.0262  0.0002  0.0021  0.1434  0.5149  0.5149
  0.8446  0.8446  0.9959  0.2888  0.7494  0.7494  0.5318  0.5318  0.5781  0.5781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.02323372
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.17358099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12079717
  PAW double counting   =     10799.89354959   -10824.77072141
  entropy T*S    EENTRO =        -0.00402902
  eigenvalues    EBANDS =     -1578.01148568
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09314667 eV

  energy without entropy =     -237.08911766  energy(sigma->0) =     -237.09113217


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time      1.5895: real time      1.5981
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time     35.0725: real time     35.3425
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9815: real time      3.0007
    MIXING:  cpu time      0.2076: real time      0.2087
    --------------------------------------------
      LOOP:  cpu time     39.8664: real time     40.1654

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1233062E-01  (-0.6431772E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5204000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262601     -0.707181 electrons x Angstroem
 Tr[quadrupol]     -1489.338628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157922 eV
 added-field ion interaction         16.449753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62824E-01    rms(broyden)= 0.62823E-01
  rms(prec ) = 0.77843E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3777
  6.3319  6.3319  3.5423  3.5423  2.8659  2.3541  2.1419  2.1419  1.0693  1.0693
  1.9891  1.9891  1.7185  1.7185  1.1051  1.1051  1.5632  1.3015  1.3015  1.0059
  1.0059  1.0472  1.0472  1.0443  0.0730  0.0012  0.0016  0.0399  0.0399  0.5043
  0.5043  0.1149  0.1953  0.2798  0.5136  0.5136  0.5608  0.5608  0.7539  0.7539
  0.7415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63157292
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.62096303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12328363
  PAW double counting   =     10800.17849935   -10825.05709832
  entropy T*S    EENTRO =        -0.00007119
  eigenvalues    EBANDS =     -1577.18979061
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10547730 eV

  energy without entropy =     -237.10540611  energy(sigma->0) =     -237.10544171


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time      1.5933: real time      1.6014
    SETDIJ:  cpu time      0.0182: real time      0.0182
     EDDAV:  cpu time     34.8200: real time     35.0996
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0226: real time      3.0408
    MIXING:  cpu time      0.2135: real time      0.2145
    --------------------------------------------
      LOOP:  cpu time     39.6681: real time     39.9752

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1187266E-01  (-0.6724335E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5014868 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302096     -0.729302 electrons x Angstroem
 Tr[quadrupol]     -1489.536016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167957 eV
 added-field ion interaction         16.964313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58248E-01    rms(broyden)= 0.58247E-01
  rms(prec ) = 0.63349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4009
  6.1945  6.1945  4.0453  4.0453  2.9114  2.1434  2.1434  2.2626  1.8323  1.8323
  1.9097  1.9097  1.8902  1.0692  1.0692  0.9631  0.9631  1.3981  1.3981  1.2667
  1.0913  1.0913  0.7714  0.7714  0.2112  0.2112  0.0228  0.0228  0.0023  0.0001
  0.1476  0.5147  0.5147  0.8382  0.8382  0.8842  0.7201  0.7201  0.4523  0.4523
  0.5583  0.5583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.13609935
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.81254602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12009692
  PAW double counting   =     10799.94273031   -10824.81952507
  entropy T*S    EENTRO =        -0.00423416
  eigenvalues    EBANDS =     -1578.48531591
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09360464 eV

  energy without entropy =     -237.08937048  energy(sigma->0) =     -237.09148756


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time      1.5868: real time      1.5963
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time     33.4833: real time     33.7385
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9927: real time      3.0108
    MIXING:  cpu time      0.2209: real time      0.2226
    --------------------------------------------
      LOOP:  cpu time     38.3050: real time     38.5895

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1367358E-02  (-0.3304420E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5156259 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286501     -0.720567 electrons x Angstroem
 Tr[quadrupol]     -1489.553086

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163958 eV
 added-field ion interaction         16.761140 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45942E-01    rms(broyden)= 0.45941E-01
  rms(prec ) = 0.55152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4180
  5.5411  5.5411  5.4252  5.4252  2.9670  2.1316  2.1316  2.2908  2.1855  0.9390
  0.9390  1.7359  1.7359  1.8376  1.8376  1.6817  1.0329  1.0329  1.3008  1.3008
  1.0621  1.0621  0.7873  0.7873  1.1130  0.0188  0.0188  0.0021  0.0006  0.9117
  0.7696  0.7696  0.1157  0.1597  0.3872  0.3872  0.5467  0.5467  0.3240  0.4294
  0.4294  0.5958  0.7364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.93692480
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.84083247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12077362
  PAW double counting   =     10799.89965499   -10824.77709137
  entropy T*S    EENTRO =        -0.00242340
  eigenvalues    EBANDS =     -1578.26106813
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09497200 eV

  energy without entropy =     -237.09254860  energy(sigma->0) =     -237.09376030


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time      1.5932: real time      1.6014
    SETDIJ:  cpu time      0.2506: real time      0.2512
     EDDAV:  cpu time     37.7389: real time     38.0759
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0227: real time      3.0493
    MIXING:  cpu time      0.2280: real time      0.2299
    --------------------------------------------
      LOOP:  cpu time     42.8339: real time     43.2083

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1204301E-02  (-0.3828761E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5005628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.304202     -0.730481 electrons x Angstroem
 Tr[quadrupol]     -1489.635590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168500 eV
 added-field ion interaction         16.991747 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59665E-01    rms(broyden)= 0.59664E-01
  rms(prec ) = 0.65771E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4004
  5.4070  5.4070  5.4074  5.4074  2.9436  1.0289  1.0289  1.9909  1.9909  2.2472
  2.0206  2.0206  1.9643  1.9643  1.7003  1.7003  1.1822  1.1822  1.2960  1.2960
  0.8573  0.8573  1.1114  1.1114  0.6435  0.6435  0.9345  0.9345  0.2155  0.2155
  0.0166  0.0166  0.0027  0.0027  0.0818  0.5603  0.5603  0.6561  0.6561  0.6962
  0.4097  0.4097  0.3237  0.5142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.16298889
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.59808151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12023948
  PAW double counting   =     10799.88864986   -10824.76514221
  entropy T*S    EENTRO =        -0.00434013
  eigenvalues    EBANDS =     -1578.72717203
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09376769 eV

  energy without entropy =     -237.08942757  energy(sigma->0) =     -237.09159763


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time      1.5847: real time      1.5964
    SETDIJ:  cpu time      0.0202: real time      0.0204
     EDDAV:  cpu time     33.2754: real time     33.5623
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9863: real time      3.0088
    MIXING:  cpu time      0.2103: real time      0.2117
    --------------------------------------------
      LOOP:  cpu time     38.0775: real time     38.4000

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.8724224E-03  (-0.1871193E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5053317 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.299547     -0.727874 electrons x Angstroem
 Tr[quadrupol]     -1489.611310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167300 eV
 added-field ion interaction         16.931109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45406E-01    rms(broyden)= 0.45406E-01
  rms(prec ) = 0.47309E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4513
  6.9267  6.9267  3.9389  3.9389  2.6631  2.6631  2.3421  2.3421  1.5078  1.5078
  1.8937  1.8937  1.7139  1.7139  0.6360  0.6360  1.3061  1.3061  0.8821  0.8821
  1.0248  1.0248  1.1391  1.0771  0.8280  0.8280  0.5995  0.5995  0.6933  0.5542
  0.5542  0.5000  0.3718  0.2362  0.2362  0.0928  0.0352  0.0352  0.0002  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.10355231
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.53902369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12040706
  PAW double counting   =     10799.97273469   -10824.84954322
  entropy T*S    EENTRO =        -0.00413206
  eigenvalues    EBANDS =     -1578.72598031
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09289527 eV

  energy without entropy =     -237.08876322  energy(sigma->0) =     -237.09082924


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time      1.5876: real time      1.5982
    SETDIJ:  cpu time      0.0179: real time      0.0180
     EDDAV:  cpu time     33.5234: real time     33.7967
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0228: real time      3.0419
    MIXING:  cpu time      0.2048: real time      0.2058
    --------------------------------------------
      LOOP:  cpu time     38.3569: real time     38.6611

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.3783397E-04  (-0.3081144E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5050718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.299558     -0.727880 electrons x Angstroem
 Tr[quadrupol]     -1489.673282

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167303 eV
 added-field ion interaction         16.931251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45897E-01    rms(broyden)= 0.45897E-01
  rms(prec ) = 0.47954E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4450
  6.6365  6.6365  4.1216  4.1216  2.9966  1.6455  1.6455  2.3367  2.3367  2.3735
  1.8670  1.8670  1.7494  1.7494  1.0133  1.0133  1.4141  1.3428  1.3428  1.1410
  1.1410  1.1235  0.6555  0.6555  0.0052  0.0021  0.0221  0.0221  0.0773  0.0773
  0.4292  0.4292  0.7825  0.7825  0.3078  0.4202  0.4202  0.7854  0.5224  0.5224
  0.7103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.10369105
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.43877758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12030881
  PAW double counting   =     10799.75575737   -10824.63213015
  entropy T*S    EENTRO =        -0.00414771
  eigenvalues    EBANDS =     -1578.82664917
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09285744 eV

  energy without entropy =     -237.08870972  energy(sigma->0) =     -237.09078358


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time      1.5894: real time      1.5971
    SETDIJ:  cpu time      0.0179: real time      0.0179
     EDDAV:  cpu time     27.9546: real time     28.1908
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9950: real time      3.0131
    MIXING:  cpu time      0.2131: real time      0.2142
    --------------------------------------------
      LOOP:  cpu time     32.7705: real time     33.0336

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.6455109E-04  (-0.3570842E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5058580 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.299322     -0.727748 electrons x Angstroem
 Tr[quadrupol]     -1489.679593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167242 eV
 added-field ion interaction         16.928172 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43685E-01    rms(broyden)= 0.43685E-01
  rms(prec ) = 0.45329E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4141
  6.5207  6.5207  4.1450  4.1450  2.9962  2.3596  2.3596  2.3643  1.4539  1.4539
  1.8246  1.8246  1.8066  1.8066  1.0389  1.0389  1.4697  1.3447  1.3447  1.0816
  1.0816  0.4418  0.4418  1.1220  0.5920  0.5920  0.0449  0.0449  0.0015  0.0015
  0.1114  0.0728  0.7935  0.7935  0.5430  0.5430  0.3596  0.7746  0.3871  0.5214
  0.5214  0.7068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.10067334
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.40909910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12003387
  PAW double counting   =     10799.77688374   -10824.65333813
  entropy T*S    EENTRO =        -0.00410261
  eigenvalues    EBANDS =     -1578.85293393
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09279289 eV

  energy without entropy =     -237.08869027  energy(sigma->0) =     -237.09074158


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time      1.6001: real time      1.6081
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time     27.1038: real time     27.3088
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0280: real time      3.0472
    MIXING:  cpu time      0.2188: real time      0.2201
    --------------------------------------------
      LOOP:  cpu time     31.9636: real time     32.1970

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.4542857E-04  (-0.1779815E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5052072 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.300361     -0.728330 electrons x Angstroem
 Tr[quadrupol]     -1489.689274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167509 eV
 added-field ion interaction         16.941707 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45301E-01    rms(broyden)= 0.45301E-01
  rms(prec ) = 0.47283E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4415
  6.3901  6.3901  4.6755  3.3688  3.3688  2.5082  2.5082  1.3982  1.3982  2.4483
  1.9133  1.9133  1.3738  1.3738  1.8636  1.8636  1.1018  1.1018  1.4477  1.4477
  1.3305  1.3305  0.4447  0.4447  1.1302  0.5971  0.5971  0.0300  0.0300  0.0004
  0.0032  0.1040  0.1040  0.7603  0.7603  0.7272  0.7272  0.7388  0.3584  0.3584
  0.5371  0.5371  0.4791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.11393990
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.37406665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11970926
  PAW double counting   =     10799.79390597   -10824.67035276
  entropy T*S    EENTRO =        -0.00415957
  eigenvalues    EBANDS =     -1578.90090441
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09283832 eV

  energy without entropy =     -237.08867874  energy(sigma->0) =     -237.09075853


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time      1.5888: real time      1.5986
    SETDIJ:  cpu time      0.0193: real time      0.0194
     EDDAV:  cpu time     27.2700: real time     27.4867
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9845: real time      3.0039
    MIXING:  cpu time      0.2285: real time      0.2298
    --------------------------------------------
      LOOP:  cpu time     32.0917: real time     32.3389

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.3395326E-04  (-0.4245190E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048756 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.300631     -0.728481 electrons x Angstroem
 Tr[quadrupol]     -1489.688920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167579 eV
 added-field ion interaction         16.945224 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46262E-01    rms(broyden)= 0.46262E-01
  rms(prec ) = 0.48449E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4265
  6.3134  6.3134  4.7099  3.3727  3.3727  2.5686  2.5686  2.5121  1.6472  1.6472
  1.1533  1.1533  1.8739  1.8739  1.9373  1.9373  1.4317  1.4317  1.4151  1.4151
  0.5577  0.5577  1.0249  1.0249  1.1342  0.5920  0.5920  0.0335  0.0335  0.0022
  0.0022  0.0936  0.0936  0.2177  0.7756  0.7756  0.4420  0.4420  0.7220  0.7220
  0.7258  0.4739  0.5393  0.5393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.11738772
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.38487733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11979528
  PAW double counting   =     10799.79739836   -10824.67383472
  entropy T*S    EENTRO =        -0.00417945
  eigenvalues    EBANDS =     -1578.89365208
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09287227 eV

  energy without entropy =     -237.08869282  energy(sigma->0) =     -237.09078255


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time      1.5890: real time      1.5979
    SETDIJ:  cpu time      0.0195: real time      0.0195
     EDDAV:  cpu time     30.8477: real time     31.1180
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0127: real time      3.0374
    MIXING:  cpu time      0.2105: real time      0.2120
    --------------------------------------------
      LOOP:  cpu time     35.6797: real time     35.9854

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3890196E-03  (-0.5329575E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5025538 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302556     -0.729560 electrons x Angstroem
 Tr[quadrupol]     -1489.673391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168076 eV
 added-field ion interaction         16.970312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53407E-01    rms(broyden)= 0.53407E-01
  rms(prec ) = 0.57519E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4600
  6.3548  6.3548  3.8840  3.8840  3.4198  3.4198  2.7938  1.9027  1.9027  1.9505
  1.9505  1.5458  1.5458  1.5410  1.5410  0.9894  0.9894  1.1213  1.1213  1.0621
  0.8884  0.8884  0.6225  0.6225  0.3232  0.3232  0.0216  0.0008  0.0075  0.0580
  0.4365  0.4365  0.2261  0.7650  0.7650  0.5798  0.5798  0.5775  0.5019  0.5019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.14197926
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.33444546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11923110
  PAW double counting   =     10799.75361562   -10824.62994364
  entropy T*S    EENTRO =        -0.00429297
  eigenvalues    EBANDS =     -1578.96849515
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09326129 eV

  energy without entropy =     -237.08896832  energy(sigma->0) =     -237.09111480


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time      1.5701: real time      1.5800
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time     37.4898: real time     37.7835
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0436: real time      3.0618
    MIXING:  cpu time      0.2056: real time      0.2066
    --------------------------------------------
      LOOP:  cpu time     42.3301: real time     42.6529

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.4201555E-01  (-0.2029686E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4863847 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.306231     -0.731618 electrons x Angstroem
 Tr[quadrupol]     -1486.668925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169025 eV
 added-field ion interaction         17.018180 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13978E+00    rms(broyden)= 0.13978E+00
  rms(prec ) = 0.15903E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4194
  6.4141  6.4141  3.5381  3.5381  3.4033  3.4033  2.7950  1.8963  1.8963  1.9629
  1.9629  1.5452  1.5452  1.5733  1.5733  0.8858  0.8858  1.1417  1.1417  1.0585
  0.9822  0.9822  0.5117  0.5117  0.7352  0.7352  0.5935  0.5935  0.2146  0.2146
  0.0041  0.0041  0.0047  0.1514  0.1514  0.7208  0.5231  0.5231  0.4679  0.4679
  0.5272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.18889790
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.93351433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09281781
  PAW double counting   =     10795.80391940   -10820.67379834
  entropy T*S    EENTRO =        -0.00314927
  eigenvalues    EBANDS =     -1583.43953995
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13527684 eV

  energy without entropy =     -237.13212757  energy(sigma->0) =     -237.13370220


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time      1.5661: real time      1.5757
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time     34.8797: real time     35.1804
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0198: real time      3.0384
    MIXING:  cpu time      0.2141: real time      0.2152
    --------------------------------------------
      LOOP:  cpu time     39.7005: real time     40.0306

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.3958172E-01  (-0.2429316E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5074820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257177     -0.704143 electrons x Angstroem
 Tr[quadrupol]     -1487.025847

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156569 eV
 added-field ion interaction         16.379093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55008E-01    rms(broyden)= 0.55006E-01
  rms(prec ) = 0.56773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4036
  6.4347  6.4347  3.4017  3.4017  3.0410  3.0410  2.7520  2.0417  2.0417  2.0657
  2.0657  1.4646  1.4646  1.5685  1.5685  0.9962  0.9962  1.1968  1.1968  0.8010
  0.8010  1.0672  0.3338  0.3338  0.0540  0.0258  0.0121  0.0005  0.1162  0.8563
  0.8563  0.5970  0.5970  0.8366  0.6920  0.6920  0.5779  0.5779  0.4676  0.4676
  0.5077  0.5077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.56226734
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.18597799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08494127
  PAW double counting   =     10795.86029340   -10820.73160739
  entropy T*S    EENTRO =        -0.00348312
  eigenvalues    EBANDS =     -1583.51121858
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09569512 eV

  energy without entropy =     -237.09221201  energy(sigma->0) =     -237.09395357


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time      1.5735: real time      1.5819
    SETDIJ:  cpu time      0.0209: real time      0.0209
     EDDAV:  cpu time     35.7059: real time     35.9844
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9879: real time      3.0066
    MIXING:  cpu time      0.2250: real time      0.2262
    --------------------------------------------
      LOOP:  cpu time     40.5137: real time     40.8206

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.4061018E-02  (-0.2816576E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4959080 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.294914     -0.725279 electrons x Angstroem
 Tr[quadrupol]     -1487.634017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166109 eV
 added-field ion interaction         16.870742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94861E-01    rms(broyden)= 0.94861E-01
  rms(prec ) = 0.10672E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4309
  6.6367  6.6367  4.1477  4.1477  2.6748  2.5072  2.5072  2.2784  2.2784  2.2690
  1.8269  1.8269  1.5102  1.5102  1.4168  1.4168  0.9692  0.9692  1.2650  1.2201
  0.4614  0.4614  0.9740  0.9740  0.5924  0.5924  0.0167  0.0143  0.0006  0.0683
  0.0917  0.8566  0.8566  0.7007  0.7007  0.3596  0.3596  0.7745  0.4810  0.4810
  0.5910  0.5520  0.5520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.04437553
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.44270640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07871997
  PAW double counting   =     10796.98300924   -10821.85488785
  entropy T*S    EENTRO =        -0.00256042
  eigenvalues    EBANDS =     -1584.73479617
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09975614 eV

  energy without entropy =     -237.09719572  energy(sigma->0) =     -237.09847593


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time      1.5774: real time      1.5870
    SETDIJ:  cpu time      0.0199: real time      0.0200
     EDDAV:  cpu time     37.1021: real time     37.3868
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      3.0088: real time      3.0285
    MIXING:  cpu time      0.2275: real time      0.2289
    --------------------------------------------
      LOOP:  cpu time     41.9362: real time     42.2517

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1695548E-02  (-0.2093449E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4972034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.299554     -0.727878 electrons x Angstroem
 Tr[quadrupol]     -1487.905220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167302 eV
 added-field ion interaction         16.931198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83378E-01    rms(broyden)= 0.83378E-01
  rms(prec ) = 0.94372E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4019
  6.1459  6.1459  4.1387  4.1387  2.7368  2.6417  2.6417  2.2351  2.2351  2.3143
  1.8288  1.8288  1.5055  1.5055  1.4747  1.4747  0.8808  0.8808  1.2933  0.7483
  0.7483  1.1356  0.9801  0.9801  0.4272  0.4272  0.0180  0.0003  0.0119  0.0947
  0.2869  0.2869  0.9035  0.7930  0.7930  0.7278  0.7278  0.2411  0.6566  0.5627
  0.5627  0.5331  0.5331  0.4550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.10363882
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.72931189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07492600
  PAW double counting   =     10797.21303289   -10822.08500493
  entropy T*S    EENTRO =        -0.00330653
  eigenvalues    EBANDS =     -1585.50112492
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09806059 eV

  energy without entropy =     -237.09475407  energy(sigma->0) =     -237.09640733


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time      1.5737: real time      1.5844
    SETDIJ:  cpu time      0.0179: real time      0.0180
     EDDAV:  cpu time     35.9244: real time     36.2136
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.9854: real time      3.0030
    MIXING:  cpu time      0.2116: real time      0.2127
    --------------------------------------------
      LOOP:  cpu time     40.7137: real time     41.0324

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1444849E-02  (-0.1523607E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5194431 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.266824     -0.709546 electrons x Angstroem
 Tr[quadrupol]     -1487.862248

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158981 eV
 added-field ion interaction         16.504775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55915E-01    rms(broyden)= 0.55912E-01
  rms(prec ) = 0.68992E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3585
  6.6095  6.6095  3.2451  2.6191  2.6191  2.6507  2.6507  2.3105  2.0584  1.6048
  1.6048  1.5069  1.5069  1.6127  1.6127  0.6568  0.6568  0.8291  0.8291  0.9648
  0.9648  0.9067  0.9067  0.4925  0.4925  0.8687  0.0209  0.0001  0.0242  0.0450
  0.5628  0.5628  0.2116  0.3082  0.3082  0.4682  0.4682  0.7132  0.5992  0.6571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.68553680
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.27089911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07795684
  PAW double counting   =     10797.48997906   -10822.36352148
  entropy T*S    EENTRO =        -0.00121153
  eigenvalues    EBANDS =     -1584.54643596
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09950544 eV

  energy without entropy =     -237.09829391  energy(sigma->0) =     -237.09889968


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time      1.5811: real time      1.5913
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time     35.3205: real time     35.5983
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      3.0186: real time      3.0383
    MIXING:  cpu time      0.2072: real time      0.2088
    --------------------------------------------
      LOOP:  cpu time     40.1479: real time     40.4573

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.5095398E-03  (-0.1593198E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4961624 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.303156     -0.729895 electrons x Angstroem
 Tr[quadrupol]     -1488.024452

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168230 eV
 added-field ion interaction         16.978117 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81038E-01    rms(broyden)= 0.81036E-01
  rms(prec ) = 0.94024E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3867
  7.1322  7.1322  3.5267  2.5635  2.5635  2.6187  2.6187  2.2929  1.7882  1.7882
  1.9523  1.5422  1.5422  1.7048  1.7048  0.6325  0.6325  0.9416  0.9416  0.7651
  0.7651  0.5693  0.5693  0.8780  0.8780  0.0237  0.0401  0.0300  0.0000  0.8808
  0.8808  0.1869  0.4927  0.4927  0.3428  0.3428  0.7507  0.6269  0.6269  0.5458
  0.5458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.14962974
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.99630613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07489266
  PAW double counting   =     10797.15601809   -10822.02761957
  entropy T*S    EENTRO =        -0.00370715
  eigenvalues    EBANDS =     -1585.28099349
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09899590 eV

  energy without entropy =     -237.09528876  energy(sigma->0) =     -237.09714233


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time      1.5799: real time      1.5882
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time     33.9487: real time     34.2067
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9926: real time      3.0108
    MIXING:  cpu time      0.2122: real time      0.2139
    --------------------------------------------
      LOOP:  cpu time     38.7532: real time     39.0396

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.5728936E-03  (-0.2442104E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4967915 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.298004     -0.727010 electrons x Angstroem
 Tr[quadrupol]     -1487.830469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166903 eV
 added-field ion interaction         16.910996 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80681E-01    rms(broyden)= 0.80681E-01
  rms(prec ) = 0.92694E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3988
  7.0472  7.0472  3.5896  2.6529  2.6529  2.7943  2.4663  2.4663  2.2145  2.2145
  1.5341  1.5341  1.6560  1.6560  0.6505  0.6505  1.0646  1.0646  1.3612  1.3612
  0.7721  0.7721  0.5316  0.5316  0.0246  0.0002  0.0148  0.0507  0.8638  0.8638
  0.9049  0.2454  0.2454  0.5097  0.5097  0.7534  0.7534  0.3644  0.5534  0.5534
  0.6275  0.6275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08383603
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.53674375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07738880
  PAW double counting   =     10797.61163991   -10822.48431572
  entropy T*S    EENTRO =        -0.00362267
  eigenvalues    EBANDS =     -1584.67569556
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09842301 eV

  energy without entropy =     -237.09480034  energy(sigma->0) =     -237.09661167


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time      1.5817: real time      1.5895
    SETDIJ:  cpu time      0.0194: real time      0.0194
     EDDAV:  cpu time     34.6777: real time     34.9399
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0389: real time      3.0574
    MIXING:  cpu time      0.2208: real time      0.2224
    --------------------------------------------
      LOOP:  cpu time     39.5390: real time     39.8293

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1393381E-01  (-0.1361281E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4940486 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.304099     -0.730424 electrons x Angstroem
 Tr[quadrupol]     -1487.319508

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168474 eV
 added-field ion interaction         16.990410 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94523E-01    rms(broyden)= 0.94523E-01
  rms(prec ) = 0.10902E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3801
  6.6665  6.6665  3.7373  3.0294  2.5408  2.5408  2.4534  2.4534  2.1219  1.4876
  1.4876  1.7775  1.7775  1.4871  1.4871  1.5023  1.5023  1.4222  0.9662  0.9662
  0.5412  0.5412  0.6426  0.6426  0.9315  0.8782  0.8782  0.7877  0.7877  0.4607
  0.4607  0.0185  0.0005  0.0079  0.0610  0.2299  0.2299  0.5745  0.5745  0.4701
  0.4701  0.5412  0.5412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.16167847
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.75266662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08484049
  PAW double counting   =     10798.25468550   -10823.12751540
  entropy T*S    EENTRO =        -0.00258069
  eigenvalues    EBANDS =     -1583.55988852
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11235682 eV

  energy without entropy =     -237.10977614  energy(sigma->0) =     -237.11106648


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time      1.5835: real time      1.5916
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time     36.6601: real time     36.9603
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.0162: real time      3.0363
    MIXING:  cpu time      0.2292: real time      0.2304
    --------------------------------------------
      LOOP:  cpu time     41.5042: real time     41.8340

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3200021E-02  (-0.2335570E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4940096 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.301459     -0.728945 electrons x Angstroem
 Tr[quadrupol]     -1487.125098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167793 eV
 added-field ion interaction         16.956019 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94828E-01    rms(broyden)= 0.94828E-01
  rms(prec ) = 0.10941E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3963
  6.6804  6.6804  3.9725  3.0506  2.5913  2.5913  1.9322  1.9322  2.3367  2.3367
  2.3106  1.9207  1.9207  1.6014  1.6014  1.3614  1.3614  1.0767  1.0767  1.1530
  0.5988  0.5988  0.7755  0.7755  0.9229  0.8688  0.8688  0.4509  0.4509  0.0157
  0.0004  0.0387  0.0387  0.1256  0.6363  0.6363  0.3873  0.3873  0.6720  0.6720
  0.5456  0.5456  0.4690  0.4690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.12796871
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.25910971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08888530
  PAW double counting   =     10798.80787748   -10823.68125078
  entropy T*S    EENTRO =        -0.00257226
  eigenvalues    EBANDS =     -1583.02644553
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11555684 eV

  energy without entropy =     -237.11298458  energy(sigma->0) =     -237.11427071


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time      1.5810: real time      1.5893
    SETDIJ:  cpu time      0.0175: real time      0.0175
     EDDAV:  cpu time     36.2034: real time     36.4980
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0375: real time      3.0562
    MIXING:  cpu time      0.2121: real time      0.2139
    --------------------------------------------
      LOOP:  cpu time     41.0521: real time     41.3755

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3239640E-02  (-0.1273191E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4939964 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.295556     -0.725639 electrons x Angstroem
 Tr[quadrupol]     -1487.047898

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166274 eV
 added-field ion interaction         16.879107 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96476E-01    rms(broyden)= 0.96476E-01
  rms(prec ) = 0.11088E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2554
  3.5303  3.5303  3.5752  3.1475  3.1475  2.5420  2.5420  1.6755  1.6755  2.0189
  2.0189  1.8985  1.5562  1.5562  1.0813  1.0813  0.8762  0.8762  1.2531  1.1506
  1.1506  0.6793  0.6793  0.4455  0.4455  0.0952  0.0952  0.0005  0.0465  0.0465
  0.1133  0.4669  0.4669  0.6327  0.6327  0.4829  0.8163  0.8163  0.6865  0.6865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.05257597
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.33084645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09043335
  PAW double counting   =     10799.12273950   -10823.99683803
  entropy T*S    EENTRO =        -0.00240691
  eigenvalues    EBANDS =     -1582.87706457
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11231720 eV

  energy without entropy =     -237.10991029  energy(sigma->0) =     -237.11111375


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time      1.5788: real time      1.5872
    SETDIJ:  cpu time      0.0153: real time      0.0154
     EDDAV:  cpu time     34.3960: real time     34.6602
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.9943: real time      3.0130
    MIXING:  cpu time      0.2055: real time      0.2070
    --------------------------------------------
      LOOP:  cpu time     39.1907: real time     39.4836

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.6115693E-02  (-0.1474916E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4941684 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.287800     -0.721295 electrons x Angstroem
 Tr[quadrupol]     -1487.092923

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164289 eV
 added-field ion interaction         16.778061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96232E-01    rms(broyden)= 0.96232E-01
  rms(prec ) = 0.11056E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2752
  3.8194  3.8194  3.8348  2.9319  2.9319  2.8454  2.5469  1.6803  1.6803  1.9091
  1.9091  1.9536  1.9536  1.5531  1.5531  1.0868  1.0868  0.9050  0.9050  1.2066
  1.2066  0.4549  0.4549  0.0994  0.0994  0.0004  0.0243  0.0656  0.1136  0.5222
  0.5222  0.4681  0.4681  0.4614  0.8076  0.8076  0.6906  0.6906  0.7993  0.7256
  0.6881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.95351486
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.21310450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08989721
  PAW double counting   =     10798.89336776   -10823.76723014
  entropy T*S    EENTRO =        -0.00241642
  eigenvalues    EBANDS =     -1582.88932023
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10620151 eV

  energy without entropy =     -237.10378509  energy(sigma->0) =     -237.10499330


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time      1.5794: real time      1.5881
    SETDIJ:  cpu time      0.0165: real time      0.0165
     EDDAV:  cpu time     37.1080: real time     37.4034
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.0224: real time      3.0417
    MIXING:  cpu time      0.2136: real time      0.2148
    --------------------------------------------
      LOOP:  cpu time     41.9406: real time     42.2652

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1860656E-03  (-0.4040893E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4941544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286776     -0.720721 electrons x Angstroem
 Tr[quadrupol]     -1487.042871

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164028 eV
 added-field ion interaction         16.764716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96166E-01    rms(broyden)= 0.96166E-01
  rms(prec ) = 0.11050E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2822
  3.8616  3.8616  3.9980  2.8960  2.8960  2.8103  2.5635  1.9806  1.9806  2.2077
  1.8784  1.8784  1.5826  1.5826  1.6323  1.1160  1.1160  0.9106  0.9106  1.2392
  1.2392  0.4509  0.4509  0.1267  0.0858  0.0009  0.0256  0.0643  0.1137  0.8255
  0.8255  0.5359  0.5359  0.4846  0.4846  0.6210  0.6210  0.4495  0.8094  0.8094
  0.6940  0.6940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.94043139
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.30887211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09024817
  PAW double counting   =     10799.00532478   -10823.87930696
  entropy T*S    EENTRO =        -0.00241658
  eigenvalues    EBANDS =     -1582.78051408
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10601545 eV

  energy without entropy =     -237.10359886  energy(sigma->0) =     -237.10480715


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time      1.5780: real time      1.5863
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time     28.6491: real time     28.8721
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.9945: real time      3.0140
    MIXING:  cpu time      0.2182: real time      0.2194
    --------------------------------------------
      LOOP:  cpu time     33.4596: real time     33.7116

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.4545513E-03  (-0.4603606E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4941981 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286713     -0.720686 electrons x Angstroem
 Tr[quadrupol]     -1487.048909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164012 eV
 added-field ion interaction         16.763895 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95770E-01    rms(broyden)= 0.95770E-01
  rms(prec ) = 0.11011E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2962
  3.8109  3.8109  3.8043  3.0452  3.0452  2.5420  2.5420  2.8218  2.5689  2.2078
  1.9778  1.9778  1.4957  1.4957  1.1167  1.1167  1.5268  0.9041  0.9041  1.2514
  1.2514  0.2917  0.2917  0.0098  0.0058  0.0004  0.5278  0.5278  0.1693  0.1693
  0.8306  0.8306  0.5205  0.5205  0.2738  0.7715  0.7715  0.7245  0.7245  0.7742
  0.7742  0.4656  0.5457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.93962635
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.23798275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08989551
  PAW double counting   =     10798.99355812   -10823.86755644
  entropy T*S    EENTRO =        -0.00245091
  eigenvalues    EBANDS =     -1582.84974073
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10556089 eV

  energy without entropy =     -237.10310999  energy(sigma->0) =     -237.10433544


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time      1.5793: real time      1.5882
    SETDIJ:  cpu time      0.0187: real time      0.0187
     EDDAV:  cpu time     27.5640: real time     27.7812
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.0122: real time      3.0312
    MIXING:  cpu time      0.2305: real time      0.2317
    --------------------------------------------
      LOOP:  cpu time     32.4054: real time     32.6517

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.4894360E-03  (-0.3408085E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4942337 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286664     -0.720658 electrons x Angstroem
 Tr[quadrupol]     -1487.041290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163999 eV
 added-field ion interaction         16.763257 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95596E-01    rms(broyden)= 0.95596E-01
  rms(prec ) = 0.10992E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3119
  3.8599  3.8599  3.5327  3.2068  3.2068  2.6175  2.6175  2.8069  2.5610  2.1535
  2.1535  1.8000  1.8000  1.3507  1.3507  1.4195  1.4195  0.9010  0.9010  1.0575
  1.0575  1.1376  1.1376  0.3830  0.3830  0.8878  0.8878  0.0089  0.0024  0.0039
  0.1290  0.1290  0.1898  0.4906  0.4906  0.5548  0.5548  0.4624  0.6319  0.6319
  0.8248  0.7959  0.7351  0.6382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.93900094
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.18419030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08979576
  PAW double counting   =     10798.99003967   -10823.86406039
  entropy T*S    EENTRO =        -0.00246793
  eigenvalues    EBANDS =     -1582.90227915
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10507146 eV

  energy without entropy =     -237.10260352  energy(sigma->0) =     -237.10383749


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time      1.5829: real time      1.5915
    SETDIJ:  cpu time      0.0179: real time      0.0180
     EDDAV:  cpu time     32.8573: real time     33.1153
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.9910: real time      3.0131
    MIXING:  cpu time      0.2109: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time     37.6607: real time     37.9510

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.9373893E-03  (-0.6514572E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4943390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288465     -0.721667 electrons x Angstroem
 Tr[quadrupol]     -1487.033316

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164459 eV
 added-field ion interaction         16.786718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94827E-01    rms(broyden)= 0.94827E-01
  rms(prec ) = 0.10911E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3597
  3.8513  3.8513  3.2335  3.2335  2.6329  2.6329  2.6519  2.6519  2.3812  1.9983
  1.9983  1.6854  1.6854  1.5032  1.5032  0.2544  0.2544  0.7776  0.7776  1.4289
  1.1422  1.1422  0.9174  0.9174  0.0039  0.0039  0.0082  1.0159  1.0159  1.1191
  0.6427  0.6427  0.7003  0.7003  0.3340  0.4265  0.5662  0.5662  0.6784  0.8591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.96200254
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.02087751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08956592
  PAW double counting   =     10798.97399670   -10823.84791149
  entropy T*S    EENTRO =        -0.00253682
  eigenvalues    EBANDS =     -1583.08746335
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10413407 eV

  energy without entropy =     -237.10159725  energy(sigma->0) =     -237.10286566


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time      1.5917: real time      1.5998
    SETDIJ:  cpu time      0.0160: real time      0.0161
     EDDAV:  cpu time     36.4537: real time     36.7381
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.0154: real time      3.0346
    MIXING:  cpu time      0.2051: real time      0.2065
    --------------------------------------------
      LOOP:  cpu time     41.2825: real time     41.5958

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3478624E-02  (-0.1677558E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4934844 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.316199     -0.737201 electrons x Angstroem
 Tr[quadrupol]     -1487.287359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171615 eV
 added-field ion interaction         17.148057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90513E-01    rms(broyden)= 0.90513E-01
  rms(prec ) = 0.10586E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3926
  4.8256  4.4130  3.4525  3.4525  2.4791  2.4791  2.5921  2.5921  2.4412  2.4412
  1.9576  0.8464  0.8464  1.4867  1.4867  1.6731  1.5592  1.5592  0.2274  0.2274
  1.1856  1.1856  0.8572  0.8572  0.0211  0.0001  0.0019  1.0281  1.0281  1.1189
  0.6232  0.6232  0.3499  0.7286  0.7286  0.5262  0.5262  0.8959  0.4890  0.6078
  0.6758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.31618506
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.67213483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08045767
  PAW double counting   =     10799.51865147   -10824.39360822
  entropy T*S    EENTRO =        -0.00345298
  eigenvalues    EBANDS =     -1584.78280080
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10761269 eV

  energy without entropy =     -237.10415971  energy(sigma->0) =     -237.10588620


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time      1.5889: real time      1.6136
    SETDIJ:  cpu time      0.0149: real time      0.0150
     EDDAV:  cpu time     35.2572: real time     35.5909
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.9937: real time      3.0128
    MIXING:  cpu time      0.2144: real time      0.2155
    --------------------------------------------
      LOOP:  cpu time     40.0698: real time     40.4486

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.2144764E-02  (-0.7837488E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4928538 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.319580     -0.739095 electrons x Angstroem
 Tr[quadrupol]     -1487.243857

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172498 eV
 added-field ion interaction         17.192107 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92975E-01    rms(broyden)= 0.92975E-01
  rms(prec ) = 0.10868E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3928
  4.9324  4.3006  3.5045  3.5045  2.4640  2.4640  2.6277  2.4749  2.4749  2.3914
  2.0284  1.7648  1.7648  0.9759  0.9759  1.5310  1.3525  1.3525  1.2665  1.2665
  1.1688  1.1688  0.1722  0.8392  0.8392  0.1576  0.1576  0.0002  0.0018  1.1269
  0.5847  0.5847  0.8215  0.8215  0.6972  0.6972  0.3658  0.4542  0.4542  0.5138
  0.6875  0.7673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.35935247
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.22543023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07972220
  PAW double counting   =     10799.26915739   -10824.14349215
  entropy T*S    EENTRO =        -0.00358045
  eigenvalues    EBANDS =     -1585.27028711
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10546793 eV

  energy without entropy =     -237.10188748  energy(sigma->0) =     -237.10367771


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time      1.6039: real time      1.6130
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time     35.0906: real time     35.3864
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0280: real time      3.0486
    MIXING:  cpu time      0.2196: real time      0.2207
    --------------------------------------------
      LOOP:  cpu time     39.9572: real time     40.2839

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2608098E-02  (-0.1536906E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4947374 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.314583     -0.736296 electrons x Angstroem
 Tr[quadrupol]     -1487.184084

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171194 eV
 added-field ion interaction         17.127000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88735E-01    rms(broyden)= 0.88735E-01
  rms(prec ) = 0.10336E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3763
  4.7729  4.0154  3.4426  3.4426  3.1011  2.6717  2.4155  2.4155  2.4562  2.3866
  2.0446  1.7579  1.7579  0.9649  0.9649  1.6113  1.3848  1.3848  1.1464  1.1464
  1.2773  1.2773  0.8933  0.8933  0.0881  0.2673  0.2673  0.0018  0.0018  1.1146
  0.2459  0.5295  0.5295  0.4260  0.4260  0.7469  0.7469  0.7296  0.7296  0.5155
  0.6875  0.7510  0.7510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.29554907
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.21696346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08033989
  PAW double counting   =     10799.29346526   -10824.16789118
  entropy T*S    EENTRO =        -0.00315790
  eigenvalues    EBANDS =     -1585.21329146
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10285983 eV

  energy without entropy =     -237.09970193  energy(sigma->0) =     -237.10128088


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time      1.5987: real time      1.6077
    SETDIJ:  cpu time      0.0178: real time      0.0179
     EDDAV:  cpu time     33.0263: real time     33.2898
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.9899: real time      3.0103
    MIXING:  cpu time      0.2288: real time      0.2302
    --------------------------------------------
      LOOP:  cpu time     37.8623: real time     38.1566

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2348450E-02  (-0.7738026E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4943667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.311858     -0.734769 electrons x Angstroem
 Tr[quadrupol]     -1487.116096

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170485 eV
 added-field ion interaction         17.091495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90276E-01    rms(broyden)= 0.90276E-01
  rms(prec ) = 0.10502E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3943
  5.6250  4.1909  3.5239  3.5239  2.3400  2.3400  2.7390  2.5975  2.4595  2.3626
  2.3626  2.0723  1.6862  1.6862  1.4046  1.4046  0.8690  0.8690  1.3320  1.3320
  1.1638  1.1638  0.1706  0.1194  0.1194  0.8949  0.8949  0.0033  0.0051  1.1058
  0.8530  0.8530  0.3286  0.4402  0.4402  0.6247  0.6247  0.7564  0.7564  0.5129
  0.7879  0.6599  0.6599  0.6892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.26075274
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.61885042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08310795
  PAW double counting   =     10799.24064296   -10824.11493416
  entropy T*S    EENTRO =        -0.00301932
  eigenvalues    EBANDS =     -1584.78199798
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10520828 eV

  energy without entropy =     -237.10218896  energy(sigma->0) =     -237.10369862


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time      1.6055: real time      1.6154
    SETDIJ:  cpu time      0.0160: real time      0.0161
     EDDAV:  cpu time     35.4949: real time     35.7884
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.0254: real time      3.0437
    MIXING:  cpu time      0.2103: real time      0.2117
    --------------------------------------------
      LOOP:  cpu time     40.3528: real time     40.6760

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.9020456E-03  (-0.7795954E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4942620 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.312491     -0.735124 electrons x Angstroem
 Tr[quadrupol]     -1487.116022

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170649 eV
 added-field ion interaction         17.099749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90146E-01    rms(broyden)= 0.90146E-01
  rms(prec ) = 0.10493E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3671
  6.5968  4.0909  3.1371  3.1371  2.5609  2.1853  2.1853  2.2959  2.1798  2.1798
  1.6140  1.6140  1.7194  1.7194  0.2498  0.2498  1.3842  1.3842  0.6391  0.6391
  0.6940  0.6940  0.0027  0.0084  1.2327  1.0290  1.0290  0.1769  0.2846  0.5939
  0.5939  0.4059  0.8582  0.8582  0.6436  0.6436  0.6274  0.8622  0.8420  0.8420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.26884285
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.65711482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08450991
  PAW double counting   =     10799.19352436   -10824.06779041
  entropy T*S    EENTRO =        -0.00308077
  eigenvalues    EBANDS =     -1584.75228730
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10430624 eV

  energy without entropy =     -237.10122546  energy(sigma->0) =     -237.10276585


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time      1.6056: real time      1.6186
    SETDIJ:  cpu time      0.0162: real time      0.0164
     EDDAV:  cpu time     35.7191: real time     36.0255
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.0045: real time      3.0231
    MIXING:  cpu time      0.2072: real time      0.2083
    --------------------------------------------
      LOOP:  cpu time     40.5533: real time     40.8926

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1513745E-01  (-0.5199360E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4797234 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.336402     -0.748517 electrons x Angstroem
 Tr[quadrupol]     -1487.309055

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176924 eV
 added-field ion interaction         17.411274 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12277E+00    rms(broyden)= 0.12277E+00
  rms(prec ) = 0.15203E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3489
  6.3278  4.0032  3.1283  3.1283  2.6079  2.1510  2.1510  2.3107  2.1662  2.1662
  0.5781  1.7408  1.7408  1.7124  1.7124  1.3755  1.3755  0.7448  0.7448  0.6622
  0.6622  0.0131  0.0106  0.0106  1.2484  0.9806  0.9806  0.1899  0.6528  0.6528
  0.3017  0.4348  0.4348  0.8723  0.8723  0.5921  0.6710  0.6710  0.8587  0.8332
  0.8332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.57409291
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.36935233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07698860
  PAW double counting   =     10798.86600510   -10823.73901630
  entropy T*S    EENTRO =        -0.00573566
  eigenvalues    EBANDS =     -1586.35151595
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11944369 eV

  energy without entropy =     -237.11370802  energy(sigma->0) =     -237.11657586


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time      1.6172: real time      1.6253
    SETDIJ:  cpu time      0.0155: real time      0.0155
     EDDAV:  cpu time     35.5333: real time     35.8248
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      3.0379: real time      3.0568
    MIXING:  cpu time      0.2119: real time      0.2135
    --------------------------------------------
      LOOP:  cpu time     40.4165: real time     40.7366

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8614646E-02  (-0.3493838E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4755944 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.337690     -0.749238 electrons x Angstroem
 Tr[quadrupol]     -1487.250501

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177265 eV
 added-field ion interaction         17.428052 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13522E+00    rms(broyden)= 0.13522E+00
  rms(prec ) = 0.16977E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3256
  6.4073  3.8449  3.1123  3.1123  2.5822  2.2033  2.2033  2.2877  2.1930  2.1930
  1.7716  1.7716  1.7616  1.7616  1.3966  1.3966  0.2075  0.2075  0.8110  0.8110
  1.2390  0.6508  0.6508  0.1370  0.1370  0.0008  0.0551  0.8909  0.8909  0.7637
  0.7637  0.3154  0.4765  0.4765  1.0551  0.8596  0.8596  0.5590  0.7401  0.7401
  0.6882  0.6882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.59053034
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.44293831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07806071
  PAW double counting   =     10799.05922024   -10823.93228713
  entropy T*S    EENTRO =        -0.00552312
  eigenvalues    EBANDS =     -1586.30421101
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12805833 eV

  energy without entropy =     -237.12253521  energy(sigma->0) =     -237.12529677


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time      1.6130: real time      1.6215
    SETDIJ:  cpu time      0.0197: real time      0.0197
     EDDAV:  cpu time     33.7240: real time     34.0032
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.0104: real time      3.0328
    MIXING:  cpu time      0.2221: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time     38.5898: real time     38.9013

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.6826917E-03  (-0.4877951E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4760340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.335963     -0.748270 electrons x Angstroem
 Tr[quadrupol]     -1487.182310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176807 eV
 added-field ion interaction         17.405542 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13387E+00    rms(broyden)= 0.13387E+00
  rms(prec ) = 0.16782E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3380
  6.4650  4.1637  2.8577  2.8577  2.5738  2.5738  2.5318  2.2954  1.9819  1.9819
  1.9461  1.7453  1.7453  1.0136  1.0136  0.2661  1.7700  1.3614  1.3614  0.7238
  0.7238  0.0379  0.0060  0.0240  0.6093  0.6093  0.1700  1.1114  1.1114  0.9757
  0.9757  0.4755  0.4755  0.6712  0.6712  0.3830  0.8498  0.8498  0.8141  0.8141
  0.7851  0.6249  0.5380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.56847767
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.52175086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07905864
  PAW double counting   =     10799.16601732   -10824.03931117
  entropy T*S    EENTRO =        -0.00559196
  eigenvalues    EBANDS =     -1586.20336523
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12737564 eV

  energy without entropy =     -237.12178368  energy(sigma->0) =     -237.12457966


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time      1.6210: real time      1.6318
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time     28.3906: real time     28.6093
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.1585: real time      3.1970
    MIXING:  cpu time      0.2307: real time      0.2338
    --------------------------------------------
      LOOP:  cpu time     33.4110: real time     33.6821

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.5320431E-03  (-0.2387492E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4758596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.335935     -0.748255 electrons x Angstroem
 Tr[quadrupol]     -1487.119652

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176800 eV
 added-field ion interaction         17.405187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13434E+00    rms(broyden)= 0.13434E+00
  rms(prec ) = 0.16851E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3265
  6.9001  4.1608  3.0416  3.0416  2.5807  2.5807  2.5215  2.2941  2.0505  2.0505
  1.9396  1.6013  1.6013  1.7722  1.3783  1.3783  0.3441  0.8657  0.8657  0.7665
  0.7665  0.4774  0.4774  0.0428  0.0887  0.0887  0.0071  1.2682  1.0447  1.0447
  0.2091  0.5874  0.5874  0.4724  0.4724  0.6988  0.6988  0.8411  0.8411  0.8652
  0.8652  0.7055  0.7055  0.7738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.56812998
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.47956330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07925034
  PAW double counting   =     10799.19182679   -10824.06519289
  entropy T*S    EENTRO =        -0.00557980
  eigenvalues    EBANDS =     -1586.24586876
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12790769 eV

  energy without entropy =     -237.12232788  energy(sigma->0) =     -237.12511778


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time      1.6181: real time      1.6272
    SETDIJ:  cpu time      0.0192: real time      0.0193
     EDDAV:  cpu time     32.3893: real time     32.6516
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0197: real time      3.0409
    MIXING:  cpu time      0.2120: real time      0.2138
    --------------------------------------------
      LOOP:  cpu time     37.2589: real time     37.5533

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6835675E-02  (-0.1573279E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4748260 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.339138     -0.750049 electrons x Angstroem
 Tr[quadrupol]     -1487.173823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177649 eV
 added-field ion interaction         17.446912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13764E+00    rms(broyden)= 0.13764E+00
  rms(prec ) = 0.17301E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3480
  6.1793  3.2484  3.2484  1.4540  1.4540  2.6116  2.5268  2.3097  2.3097  2.2336
  1.8298  1.8298  1.4895  1.4895  1.6211  1.6211  1.1680  1.1680  0.3154  1.4159
  1.0855  1.0855  0.6242  0.6242  0.0537  0.0066  0.0066  0.1334  1.1666  0.4607
  0.4607  0.4251  0.9016  0.9016  0.7569  0.7569  0.7365  0.7365  0.7359  0.7359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.60900634
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.46512601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07878246
  PAW double counting   =     10799.15178645   -10824.02496588
  entropy T*S    EENTRO =        -0.00534855
  eigenvalues    EBANDS =     -1586.30796812
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13474336 eV

  energy without entropy =     -237.12939481  energy(sigma->0) =     -237.13206909


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time      1.6189: real time      1.6273
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time     32.8691: real time     33.1247
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.0376: real time      3.0584
    MIXING:  cpu time      0.2046: real time      0.2060
    --------------------------------------------
      LOOP:  cpu time     37.7449: real time     38.0313

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.2234289E-01  (-0.2364593E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4875112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.327296     -0.743416 electrons x Angstroem
 Tr[quadrupol]     -1487.170421

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174521 eV
 added-field ion interaction         17.292630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10311E+00    rms(broyden)= 0.10310E+00
  rms(prec ) = 0.12353E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3823
  7.4203  3.6544  1.5864  1.5864  2.6523  2.6523  2.5579  2.3431  2.3431  2.1604
  1.9065  1.9065  1.3369  1.3369  1.7716  1.7716  1.5731  1.5731  0.2988  1.3838
  0.0552  0.0038  0.0038  0.5288  0.5288  1.0477  1.0477  0.1228  0.7502  0.7502
  1.1258  0.3002  0.9099  0.9099  0.7946  0.7946  0.5479  0.5479  0.6645  0.6645
  0.7580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.45785199
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.82101779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08171446
  PAW double counting   =     10799.04614132   -10823.91958088
  entropy T*S    EENTRO =        -0.00413208
  eigenvalues    EBANDS =     -1585.78246745
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11240047 eV

  energy without entropy =     -237.10826839  energy(sigma->0) =     -237.11033443


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time      1.6192: real time      1.6278
    SETDIJ:  cpu time      0.0177: real time      0.0177
     EDDAV:  cpu time     38.8242: real time     39.1353
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.9825: real time      3.0174
    MIXING:  cpu time      0.2138: real time      0.2153
    --------------------------------------------
      LOOP:  cpu time     43.6581: real time     44.0141

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.2666035E-02  (-0.9482687E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4878955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.327800     -0.743699 electrons x Angstroem
 Tr[quadrupol]     -1487.187651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174653 eV
 added-field ion interaction         17.299197 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10122E+00    rms(broyden)= 0.10122E+00
  rms(prec ) = 0.12138E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4383
  8.5026  3.7533  3.7533  1.6591  1.6591  2.7516  2.5620  2.1211  2.1211  2.3106
  2.0698  2.0698  1.4098  1.4098  1.8519  1.8519  0.3016  1.3273  1.3273  1.5099
  1.4007  1.1846  1.1846  0.0447  0.0040  0.0040  0.0972  0.4945  0.4945  0.8493
  0.8493  0.9137  0.9137  0.4241  0.4241  0.6029  0.6029  0.7854  0.7854  0.5935
  0.7161  0.7161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.46428681
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.42336979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08091634
  PAW double counting   =     10799.02709348   -10823.90072647
  entropy T*S    EENTRO =        -0.00413368
  eigenvalues    EBANDS =     -1586.18289108
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10973444 eV

  energy without entropy =     -237.10560076  energy(sigma->0) =     -237.10766760


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time      1.6213: real time      1.6302
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time     34.1895: real time     34.4618
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.0210: real time      3.0413
    MIXING:  cpu time      0.2195: real time      0.2210
    --------------------------------------------
      LOOP:  cpu time     39.0721: real time     39.3750

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.8969524E-02  (-0.6837824E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4942850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.319938     -0.739295 electrons x Angstroem
 Tr[quadrupol]     -1487.168091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172591 eV
 added-field ion interaction         17.196763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85242E-01    rms(broyden)= 0.85242E-01
  rms(prec ) = 0.10042E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4497
  8.7909  4.2536  3.5614  3.0475  1.6029  1.6029  2.5767  2.5767  2.1433  1.8214
  1.8214  1.8887  1.8887  1.8466  1.8466  1.5672  1.5672  0.2932  1.2823  1.2823
  1.5004  0.0440  0.0061  0.0018  0.5108  0.5108  0.1090  0.7867  0.7867  0.9288
  0.9288  1.0772  1.0772  0.9212  0.9212  0.4253  0.4253  0.7929  0.7929  0.5145
  0.6239  0.6239  0.7673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.36391496
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.08936000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08073183
  PAW double counting   =     10799.09389518   -10823.96796072
  entropy T*S    EENTRO =        -0.00388686
  eigenvalues    EBANDS =     -1586.40718923
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10076491 eV

  energy without entropy =     -237.09687805  energy(sigma->0) =     -237.09882148


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time      1.6228: real time      1.6335
    SETDIJ:  cpu time      0.0181: real time      0.0181
     EDDAV:  cpu time     37.0583: real time     37.3625
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9905: real time      3.0117
    MIXING:  cpu time      0.2292: real time      0.2307
    --------------------------------------------
      LOOP:  cpu time     41.9193: real time     42.2571

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1675616E-02  (-0.1089032E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4956301 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.316250     -0.737229 electrons x Angstroem
 Tr[quadrupol]     -1487.135821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171628 eV
 added-field ion interaction         17.148716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80479E-01    rms(broyden)= 0.80479E-01
  rms(prec ) = 0.94641E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4408
  8.9169  4.1295  4.1295  2.8528  1.2853  1.2853  2.5634  2.5634  1.8327  1.8327
  1.9182  1.9182  2.0490  1.6871  1.6871  1.8383  1.8383  1.3942  1.3942  0.3368
  1.4235  0.8057  0.8057  0.0288  0.0015  0.0063  0.5529  0.5529  0.1085  0.9667
  0.9667  1.1389  1.1389  0.4411  0.4411  0.4009  0.6866  0.6866  0.9292  0.9292
  0.8135  0.8135  0.7251  0.5774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.31683056
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.92831614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08065894
  PAW double counting   =     10799.26027316   -10824.13462553
  entropy T*S    EENTRO =        -0.00386659
  eigenvalues    EBANDS =     -1586.51913365
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09908930 eV

  energy without entropy =     -237.09522270  energy(sigma->0) =     -237.09715600


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time      1.6244: real time      1.6342
    SETDIJ:  cpu time      0.0217: real time      0.0217
     EDDAV:  cpu time     34.8737: real time     35.1547
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0175: real time      3.0369
    MIXING:  cpu time      0.2129: real time      0.2141
    --------------------------------------------
      LOOP:  cpu time     39.7508: real time     40.0621

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.1803290E-02  (-0.1544396E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4969318 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.312475     -0.735115 electrons x Angstroem
 Tr[quadrupol]     -1487.087183

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170645 eV
 added-field ion interaction         17.099539 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75375E-01    rms(broyden)= 0.75375E-01
  rms(prec ) = 0.87811E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4723
  8.9465  4.2922  3.9515  3.1551  1.3183  1.3183  2.4995  2.1039  2.1039  2.3200
  1.9955  1.9955  2.0214  0.2741  1.1476  1.1476  1.3950  1.3950  1.5981  0.1245
  1.3340  1.3340  0.0017  0.0017  0.9456  0.9456  0.1500  1.0195  1.0195  0.9802
  0.5304  0.5304  0.3606  0.8301  0.7354  0.7354  0.6422  0.6422  0.4697  0.5808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.26863675
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.85631255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08115360
  PAW double counting   =     10799.28178927   -10824.15623506
  entropy T*S    EENTRO =        -0.00406936
  eigenvalues    EBANDS =     -1586.54133860
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09728601 eV

  energy without entropy =     -237.09321665  energy(sigma->0) =     -237.09525133


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time      1.6128: real time      1.6216
    SETDIJ:  cpu time      0.0231: real time      0.0232
     EDDAV:  cpu time     35.2741: real time     35.5480
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9830: real time      3.0025
    MIXING:  cpu time      0.2067: real time      0.2080
    --------------------------------------------
      LOOP:  cpu time     40.1002: real time     40.4038

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.4030830E-02  (-0.2896576E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5095371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.297664     -0.726819 electrons x Angstroem
 Tr[quadrupol]     -1486.995768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166815 eV
 added-field ion interaction         16.906572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36313E-01    rms(broyden)= 0.36312E-01
  rms(prec ) = 0.37722E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4127
  6.7325  4.4220  3.4667  1.6774  1.6774  3.0637  2.2106  2.2106  2.5623  2.1388
  2.1388  2.2305  1.9912  1.1894  1.1894  1.3771  1.3771  0.2385  0.2385  0.0872
  1.4956  1.3404  1.3404  0.0004  0.0019  0.1174  0.9610  0.9610  1.1396  1.0084
  1.0084  0.4224  0.4224  0.7000  0.7000  0.7540  0.7540  0.8010  0.5981  0.5981
  0.5765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.07949915
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.70508354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08130804
  PAW double counting   =     10799.30887053   -10824.18409556
  entropy T*S    EENTRO =        -0.00364580
  eigenvalues    EBANDS =     -1586.49919795
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09325518 eV

  energy without entropy =     -237.08960938  energy(sigma->0) =     -237.09143228


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time      1.6270: real time      1.6353
    SETDIJ:  cpu time      0.0162: real time      0.0162
     EDDAV:  cpu time     33.1150: real time     33.4095
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0134: real time      3.0325
    MIXING:  cpu time      0.2147: real time      0.2161
    --------------------------------------------
      LOOP:  cpu time     37.9867: real time     38.3102

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1727478E-03  (-0.9063563E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5077277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.299453     -0.727822 electrons x Angstroem
 Tr[quadrupol]     -1487.117262

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167276 eV
 added-field ion interaction         16.929883 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39001E-01    rms(broyden)= 0.39001E-01
  rms(prec ) = 0.40281E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4595
  7.2589  4.8620  2.1041  2.1041  3.4204  2.9210  2.5961  2.5961  2.5183  2.3862
  2.1084  2.1084  2.1011  1.2756  1.2756  0.1692  1.5764  0.0947  1.2654  1.2654
  0.0009  0.0041  0.0878  1.2002  1.2002  1.2714  1.0329  1.0329  1.0336  1.0336
  0.5048  0.5048  0.3057  0.9544  0.3750  0.7051  0.7051  0.7501  0.7501  0.6225
  0.6225  0.5934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.10234977
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.72197272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08021772
  PAW double counting   =     10799.20686738   -10824.08196073
  entropy T*S    EENTRO =        -0.00386412
  eigenvalues    EBANDS =     -1586.50415518
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09342793 eV

  energy without entropy =     -237.08956381  energy(sigma->0) =     -237.09149587


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time      1.6210: real time      1.6300
    SETDIJ:  cpu time      0.0176: real time      0.0176
     EDDAV:  cpu time     32.8220: real time     33.1222
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9849: real time      3.0040
    MIXING:  cpu time      0.2234: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time     37.6694: real time     37.9991

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.6783181E-05  (-0.4944877E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5076886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.299657     -0.727936 electrons x Angstroem
 Tr[quadrupol]     -1487.113792

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167328 eV
 added-field ion interaction         16.932540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39134E-01    rms(broyden)= 0.39134E-01
  rms(prec ) = 0.40422E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4337
  7.2612  4.8679  3.4355  2.1588  2.1588  2.9459  2.6054  2.6054  2.5215  2.3883
  2.1137  2.1137  2.0657  1.2823  1.2823  1.5882  0.2499  1.2610  1.2610  0.1526
  0.1526  0.0017  0.0017  0.0521  1.3033  1.1982  1.1982  1.0333  1.0333  0.4742
  0.4742  1.0249  1.0249  0.9710  0.3072  0.3981  0.6981  0.6981  0.7275  0.7275
  0.6159  0.6159  0.5964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.10495431
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.71231018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08021377
  PAW double counting   =     10799.22405543   -10824.09918230
  entropy T*S    EENTRO =        -0.00386628
  eigenvalues    EBANDS =     -1586.51638940
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09343471 eV

  energy without entropy =     -237.08956842  energy(sigma->0) =     -237.09150157


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time      1.6259: real time      1.6348
    SETDIJ:  cpu time      0.0182: real time      0.0183
     EDDAV:  cpu time     26.8843: real time     27.0952
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0160: real time      3.0364
    MIXING:  cpu time      0.2280: real time      0.2292
    --------------------------------------------
      LOOP:  cpu time     31.7729: real time     32.0145

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.2660914E-04  (-0.1469535E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5083482 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.299710     -0.727965 electrons x Angstroem
 Tr[quadrupol]     -1487.141861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167342 eV
 added-field ion interaction         16.933230 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37741E-01    rms(broyden)= 0.37741E-01
  rms(prec ) = 0.38946E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4626
  7.8454  4.8070  3.4599  2.2993  2.2993  2.9688  2.7362  2.7362  2.5092  2.4293
  2.0891  2.0891  2.0820  1.7679  1.0831  1.0831  1.3431  1.3431  1.4883  0.1489
  0.1489  1.2587  1.2587  1.0969  1.0969  0.0029  0.0029  0.0859  0.5854  0.5854
  0.9309  0.9309  0.3080  0.7879  0.7879  0.4471  0.4471  0.6974  0.6974  0.9045
  0.7768  0.7768  0.5644  0.5644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.10563061
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.66605215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07991419
  PAW double counting   =     10799.15914479   -10824.03424378
  entropy T*S    EENTRO =        -0.00380340
  eigenvalues    EBANDS =     -1586.56308831
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09340810 eV

  energy without entropy =     -237.08960470  energy(sigma->0) =     -237.09150640


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time      1.6237: real time      1.6323
    SETDIJ:  cpu time      0.0205: real time      0.0206
     EDDAV:  cpu time     27.2849: real time     27.5127
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9855: real time      3.0063
    MIXING:  cpu time      0.2151: real time      0.2167
    --------------------------------------------
      LOOP:  cpu time     32.1302: real time     32.3890

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2282150E-04  (-0.2372882E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5083783 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.299784     -0.728007 electrons x Angstroem
 Tr[quadrupol]     -1487.174404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167361 eV
 added-field ion interaction         16.934195 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37626E-01    rms(broyden)= 0.37626E-01
  rms(prec ) = 0.38828E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4348
  6.6850  4.6184  3.1400  3.1400  2.7119  2.7119  2.0256  2.0256  2.4024  2.4024
  2.0044  2.0044  1.3009  1.3009  0.8624  0.8624  1.6020  1.4851  1.3244  1.3244
  1.2863  0.0165  0.0165  0.0001  0.1683  0.1683  1.1301  0.3659  0.3659  0.8174
  0.8174  0.6747  0.6747  0.8743  0.8743  0.6508  0.6508  0.6138  0.6138  0.6780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.10657720
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.66009150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07968300
  PAW double counting   =     10799.10748182   -10823.98254724
  entropy T*S    EENTRO =        -0.00380564
  eigenvalues    EBANDS =     -1586.56981850
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09343092 eV

  energy without entropy =     -237.08962528  energy(sigma->0) =     -237.09152810


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time      1.6232: real time      1.6339
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time     34.1905: real time     34.4822
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0190: real time      3.0385
    MIXING:  cpu time      0.2057: real time      0.2068
    --------------------------------------------
      LOOP:  cpu time     39.0579: real time     39.3811

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.8554377E-03  (-0.5719969E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5018723 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.309477     -0.733436 electrons x Angstroem
 Tr[quadrupol]     -1487.164162

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169866 eV
 added-field ion interaction         17.060475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55938E-01    rms(broyden)= 0.55937E-01
  rms(prec ) = 0.62079E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4439
  6.9776  4.6148  3.1575  3.1575  2.5781  2.5781  1.8634  1.8634  2.4661  2.4661
  2.1933  2.1933  1.9709  1.1278  1.1278  1.2299  1.2299  1.3315  1.3315  1.3714
  1.2486  1.2486  0.0265  0.0097  0.0000  0.1594  0.1594  0.3569  0.3569  0.7014
  0.7014  0.7994  0.7994  0.8612  0.8612  0.8654  0.6668  0.6668  0.6176  0.6176
  0.6477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.23035179
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.35373653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07911322
  PAW double counting   =     10799.10906051   -10823.98397331
  entropy T*S    EENTRO =        -0.00433265
  eigenvalues    EBANDS =     -1586.99985934
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09428636 eV

  energy without entropy =     -237.08995371  energy(sigma->0) =     -237.09212004


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time      1.6239: real time      1.6335
    SETDIJ:  cpu time      0.0149: real time      0.0150
     EDDAV:  cpu time     32.8154: real time     33.0922
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9950: real time      3.0135
    MIXING:  cpu time      0.2146: real time      0.2158
    --------------------------------------------
      LOOP:  cpu time     37.6642: real time     37.9705

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.7354124E-03  (-0.1826876E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5039189 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.311474     -0.734554 electrons x Angstroem
 Tr[quadrupol]     -1487.153900

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170385 eV
 added-field ion interaction         17.086494 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50175E-01    rms(broyden)= 0.50175E-01
  rms(prec ) = 0.54047E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4564
  5.5634  5.5634  4.0554  2.3117  2.3117  2.8619  2.8619  2.4161  2.4161  1.5277
  1.5277  2.1532  1.9716  1.9716  1.8416  1.8416  0.9160  0.9160  1.2207  1.2207
  1.2823  1.2823  1.2870  0.0087  0.0087  0.0016  0.0903  0.5528  0.5528  0.2716
  0.8003  0.8003  0.7476  0.7476  0.8325  0.8325  0.4120  0.6465  0.6465  0.5206
  0.7411  0.6328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.25585230
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.12069807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07873647
  PAW double counting   =     10799.18170189   -10824.05711375
  entropy T*S    EENTRO =        -0.00415957
  eigenvalues    EBANDS =     -1587.25696016
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09355095 eV

  energy without entropy =     -237.08939138  energy(sigma->0) =     -237.09147116


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time      1.6182: real time      1.6261
    SETDIJ:  cpu time      0.0178: real time      0.0178
     EDDAV:  cpu time     32.8769: real time     33.1541
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0203: real time      3.0386
    MIXING:  cpu time      0.2219: real time      0.2230
    --------------------------------------------
      LOOP:  cpu time     37.7555: real time     38.0602

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1436451E-03  (-0.1340701E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5036263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.307728     -0.732456 electrons x Angstroem
 Tr[quadrupol]     -1487.039559

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169413 eV
 added-field ion interaction         17.037685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51458E-01    rms(broyden)= 0.51458E-01
  rms(prec ) = 0.55602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4682
  5.8401  5.8401  4.1754  2.3134  2.3134  2.7395  2.7395  1.5873  1.5873  2.0762
  2.0762  2.3234  2.2812  2.2812  2.1374  2.1374  1.3221  1.3221  1.2414  1.2414
  1.2843  0.8828  0.8828  0.0009  0.0051  0.0196  0.1463  0.1463  0.6062  0.6062
  0.4794  0.4794  0.8199  0.8199  0.7811  0.7811  0.8222  0.8222  0.5544  0.6292
  0.6292  0.7236  0.6327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.20801526
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.31493277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07980623
  PAW double counting   =     10799.23729015   -10824.11259257
  entropy T*S    EENTRO =        -0.00414948
  eigenvalues    EBANDS =     -1587.01622137
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09369459 eV

  energy without entropy =     -237.08954512  energy(sigma->0) =     -237.09161985


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time      1.6140: real time      1.6225
    SETDIJ:  cpu time      0.0182: real time      0.0183
     EDDAV:  cpu time     34.3717: real time     34.6826
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9839: real time      3.0060
    MIXING:  cpu time      0.2297: real time      0.2313
    --------------------------------------------
      LOOP:  cpu time     39.2181: real time     39.5613

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2628138E-03  (-0.1401069E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5026851 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.303561     -0.730122 electrons x Angstroem
 Tr[quadrupol]     -1486.834982

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168335 eV
 added-field ion interaction         16.983399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54890E-01    rms(broyden)= 0.54890E-01
  rms(prec ) = 0.59979E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4977
  6.1753  6.1753  4.1437  2.5035  2.5035  2.8788  2.8788  1.6268  1.6268  2.4356
  2.4356  2.1835  2.1835  2.0743  2.0743  2.0729  1.4831  1.4831  1.2031  1.2031
  1.2340  1.2340  0.8600  0.8600  0.0010  0.0098  0.0098  0.1578  0.1578  0.8833
  0.8833  0.4990  0.4990  0.6354  0.6354  0.7234  0.7234  0.7884  0.6844  0.6844
  0.7235  0.5108  0.5349  0.6226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.15480648
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.42532954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08120948
  PAW double counting   =     10799.24819549   -10824.12320686
  entropy T*S    EENTRO =        -0.00416429
  eigenvalues    EBANDS =     -1586.85455812
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09395740 eV

  energy without entropy =     -237.08979311  energy(sigma->0) =     -237.09187526


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time      1.6148: real time      1.6255
    SETDIJ:  cpu time      0.0206: real time      0.0207
     EDDAV:  cpu time     32.6675: real time     32.9586
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0093: real time      3.0306
    MIXING:  cpu time      0.2111: real time      0.2123
    --------------------------------------------
      LOOP:  cpu time     37.5239: real time     37.8483

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.5974800E-03  (-0.1917431E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5012207 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302207     -0.729364 electrons x Angstroem
 Tr[quadrupol]     -1486.726957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167986 eV
 added-field ion interaction         16.965765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60036E-01    rms(broyden)= 0.60036E-01
  rms(prec ) = 0.66814E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5658
  8.1001  5.1375  3.5991  3.5991  2.7414  2.4488  2.4488  1.6997  1.6997  2.1818
  2.1818  2.2216  2.2216  2.0926  1.4997  1.4997  1.5843  1.4595  1.4595  0.0054
  0.0054  0.0090  0.0863  0.6842  0.6842  1.0175  1.0175  1.0225  1.0225  0.4306
  0.4306  0.6311  0.6311  0.8963  0.8963  0.7283  0.7283  0.5322  0.6118  0.6831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.13752243
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.38867282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08151883
  PAW double counting   =     10799.28974851   -10824.16461525
  entropy T*S    EENTRO =        -0.00420202
  eigenvalues    EBANDS =     -1586.87494451
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09455488 eV

  energy without entropy =     -237.09035286  energy(sigma->0) =     -237.09245387


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time      1.6169: real time      1.6261
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time     34.3968: real time     34.6693
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.9852: real time      3.0041
    MIXING:  cpu time      0.2078: real time      0.2089
    --------------------------------------------
      LOOP:  cpu time     39.2255: real time     39.5271

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.9387667E-03  (-0.3192516E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5065699 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.297705     -0.726842 electrons x Angstroem
 Tr[quadrupol]     -1486.896297

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166826 eV
 added-field ion interaction         16.907099 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41429E-01    rms(broyden)= 0.41429E-01
  rms(prec ) = 0.43231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5742
  8.0473  6.0452  3.6113  3.6113  2.6802  2.3094  2.3094  2.4077  2.4077  2.2036
  2.2036  1.4858  1.4858  1.9464  1.8540  1.3308  1.3308  1.4707  1.4707  1.4853
  1.4853  0.8228  0.8228  0.0039  0.0039  0.0240  0.0938  0.3676  0.3676  0.6293
  0.6293  0.7651  0.7651  0.9466  0.9466  0.8272  0.8272  0.5246  0.6719  0.6719
  0.6510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08001612
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.80783528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07821844
  PAW double counting   =     10798.92921707   -10823.80422024
  entropy T*S    EENTRO =        -0.00398139
  eigenvalues    EBANDS =     -1587.39412079
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09361612 eV

  energy without entropy =     -237.08963473  energy(sigma->0) =     -237.09162542


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time      1.6185: real time      1.6266
    SETDIJ:  cpu time      0.0188: real time      0.0189
     EDDAV:  cpu time     35.5222: real time     35.8442
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0146: real time      3.0333
    MIXING:  cpu time      0.2136: real time      0.2152
    --------------------------------------------
      LOOP:  cpu time     40.3882: real time     40.7388

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1009849E-02  (-0.2265908E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5022612 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.301107     -0.728748 electrons x Angstroem
 Tr[quadrupol]     -1486.846014

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167702 eV
 added-field ion interaction         16.951424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54871E-01    rms(broyden)= 0.54871E-01
  rms(prec ) = 0.60591E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5742
  8.0925  6.2425  3.9548  3.8055  2.7739  2.4191  2.3590  2.3590  2.1598  2.1598
  2.1833  2.1833  1.4705  1.4705  1.3614  1.3614  1.6651  1.5673  1.5673  1.3167
  1.3167  0.9089  0.9089  0.0046  0.0046  0.0115  0.0965  1.0567  1.0567  0.7201
  0.7201  0.6489  0.6489  0.3531  0.3531  0.8505  0.7572  0.7572  0.6632  0.6632
  0.5197  0.6226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.12346542
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.62128399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07744040
  PAW double counting   =     10798.92204281   -10823.79681253
  entropy T*S    EENTRO =        -0.00430000
  eigenvalues    EBANDS =     -1587.62426803
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09462597 eV

  energy without entropy =     -237.09032597  energy(sigma->0) =     -237.09247597


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time      1.6167: real time      1.6247
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time     32.8418: real time     33.1138
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9911: real time      3.0128
    MIXING:  cpu time      0.2196: real time      0.2213
    --------------------------------------------
      LOOP:  cpu time     37.6887: real time     37.9922

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2125920E-04  (-0.9078392E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5023018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.301633     -0.729042 electrons x Angstroem
 Tr[quadrupol]     -1486.826426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167837 eV
 added-field ion interaction         16.958279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54649E-01    rms(broyden)= 0.54649E-01
  rms(prec ) = 0.60364E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5659
  7.9482  6.1710  4.1225  3.7705  2.7529  2.1713  2.1713  2.4104  2.3933  2.3933
  2.2080  2.2080  1.4469  1.4469  1.6544  1.6544  1.3891  1.3891  1.5348  1.2642
  1.2642  0.0040  0.0040  0.0178  0.0951  0.7578  0.7578  1.1415  1.1415  1.0216
  1.0216  0.6526  0.6526  0.3779  0.3779  0.7186  0.7186  0.8267  0.8267  0.5240
  0.6540  0.6540  0.6239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.13018470
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.42689941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07690096
  PAW double counting   =     10798.90261586   -10823.77747204
  entropy T*S    EENTRO =        -0.00430954
  eigenvalues    EBANDS =     -1587.82475770
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09464723 eV

  energy without entropy =     -237.09033769  energy(sigma->0) =     -237.09249246


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time      1.6166: real time      1.6252
    SETDIJ:  cpu time      0.0191: real time      0.0192
     EDDAV:  cpu time     27.3288: real time     27.5373
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0100: real time      3.0367
    MIXING:  cpu time      0.2295: real time      0.2307
    --------------------------------------------
      LOOP:  cpu time     32.2046: real time     32.4495

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2227522E-03  (-0.5270163E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5017225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302362     -0.729451 electrons x Angstroem
 Tr[quadrupol]     -1486.816238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168025 eV
 added-field ion interaction         16.967776 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56482E-01    rms(broyden)= 0.56482E-01
  rms(prec ) = 0.62909E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5740
  7.7971  6.6710  4.0031  3.7963  2.4236  2.4236  2.7297  2.4647  2.4647  2.4016
  2.1789  2.1789  1.4738  1.4738  1.7054  1.7054  1.4932  1.4932  1.2766  1.2766
  1.4371  1.4371  0.8624  0.8624  0.0040  0.0040  0.0177  0.0999  0.9989  0.9989
  0.9258  0.9258  0.3504  0.3504  0.6462  0.6462  0.7438  0.7438  0.5081  0.6318
  0.6318  0.6849  0.6849  0.6297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.13949364
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.33253219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07662875
  PAW double counting   =     10798.88466015   -10823.75950856
  entropy T*S    EENTRO =        -0.00434689
  eigenvalues    EBANDS =     -1587.92835483
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09486998 eV

  energy without entropy =     -237.09052309  energy(sigma->0) =     -237.09269654


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time      1.6132: real time      1.6214
    SETDIJ:  cpu time      0.0188: real time      0.0188
     EDDAV:  cpu time     29.3079: real time     29.5363
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9845: real time      3.0059
    MIXING:  cpu time      0.2127: real time      0.2138
    --------------------------------------------
      LOOP:  cpu time     34.1375: real time     34.3967

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.1478937E-03  (-0.1672439E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5023450 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302763     -0.729676 electrons x Angstroem
 Tr[quadrupol]     -1486.787293

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168129 eV
 added-field ion interaction         16.973007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54232E-01    rms(broyden)= 0.54232E-01
  rms(prec ) = 0.59933E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5782
  7.8585  6.5992  3.6611  3.6611  2.8372  2.6813  2.2813  2.2813  1.3953  1.3953
  2.2009  2.2009  2.1094  1.7480  1.7480  0.0032  0.0032  0.0577  0.1100  1.3728
  1.3728  1.2216  1.2216  0.9155  0.9155  1.0445  0.9943  0.9943  0.4349  0.5446
  0.5446  0.5394  0.5394  0.7582  0.7582  0.7530  0.8181  0.8181  0.8662  0.8662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.14462113
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.22034386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07616407
  PAW double counting   =     10798.82044296   -10823.69541601
  entropy T*S    EENTRO =        -0.00433427
  eigenvalues    EBANDS =     -1588.04494606
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09472208 eV

  energy without entropy =     -237.09038782  energy(sigma->0) =     -237.09255495


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time      1.6136: real time      1.6221
    SETDIJ:  cpu time      0.0198: real time      0.0198
     EDDAV:  cpu time     34.1712: real time     34.4496
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0212: real time      3.0443
    MIXING:  cpu time      0.2088: real time      0.2102
    --------------------------------------------
      LOOP:  cpu time     39.0350: real time     39.3465

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.6864551E-03  (-0.9763311E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5113739 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302149     -0.729331 electrons x Angstroem
 Tr[quadrupol]     -1486.950474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167970 eV
 added-field ion interaction         16.965003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34136E-01    rms(broyden)= 0.34136E-01
  rms(prec ) = 0.36923E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5708
  7.4403  7.4403  3.6405  3.6405  2.8446  2.6903  2.2953  2.2953  2.2002  2.2002
  1.2759  1.2759  2.1129  1.7671  1.7671  1.4206  1.4206  1.2001  1.2001  0.0002
  0.0039  0.0954  0.0954  0.8912  0.8912  1.0946  1.0946  0.3382  0.6979  0.6979
  0.7854  0.7854  1.0468  0.4360  0.8811  0.8811  0.8784  0.5582  0.6865  0.6865
  0.7472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.13677485
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.31799971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07413000
  PAW double counting   =     10798.88326761   -10823.75892593
  entropy T*S    EENTRO =        -0.00345776
  eigenvalues    EBANDS =     -1588.93691464
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09403563 eV

  energy without entropy =     -237.09057787  energy(sigma->0) =     -237.09230675


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time      1.6205: real time      1.6285
    SETDIJ:  cpu time      0.0177: real time      0.0178
     EDDAV:  cpu time     33.2662: real time     33.5291
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9819: real time      3.0001
    MIXING:  cpu time      0.2118: real time      0.2129
    --------------------------------------------
      LOOP:  cpu time     38.0986: real time     38.3889

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4814181E-03  (-0.3734991E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5040320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313323     -0.735590 electrons x Angstroem
 Tr[quadrupol]     -1487.134177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170866 eV
 added-field ion interaction         17.110584 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49441E-01    rms(broyden)= 0.49441E-01
  rms(prec ) = 0.53281E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5926
  7.5124  7.5124  3.5228  3.5228  2.8015  2.8015  2.8346  2.6338  2.1992  2.1992
  1.4296  1.4296  1.9805  1.9805  1.7059  1.6263  1.5125  1.5125  0.0100  0.0100
  0.0114  1.1727  1.1727  0.1455  0.8632  0.8632  0.2719  1.0006  1.0006  0.9871
  0.9871  0.4444  0.8664  0.8664  0.7559  0.7559  0.5745  0.7254  0.6444  0.6444
  0.6999  0.6999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.27946105
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90322.84611830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07154954
  PAW double counting   =     10798.52815409   -10823.40325799
  entropy T*S    EENTRO =        -0.00420784
  eigenvalues    EBANDS =     -1589.54918755
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09451705 eV

  energy without entropy =     -237.09030921  energy(sigma->0) =     -237.09241313


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time      1.6174: real time      1.6260
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time     40.1830: real time     40.5389
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0262: real time      3.0452
    MIXING:  cpu time      0.2213: real time      0.2231
    --------------------------------------------
      LOOP:  cpu time     45.0653: real time     45.4508

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.4545181E-03  (-0.2806581E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5024410 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313063     -0.735445 electrons x Angstroem
 Tr[quadrupol]     -1487.073085

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170798 eV
 added-field ion interaction         17.107202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55146E-01    rms(broyden)= 0.55146E-01
  rms(prec ) = 0.60686E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5673
  7.5932  7.5932  3.5218  3.5218  2.7601  2.7601  2.8438  2.6581  2.1760  2.1760
  2.0301  2.0301  1.4188  1.4188  1.7343  1.7343  0.9696  0.9696  1.2328  1.2328
  1.3396  1.3396  0.0019  0.0282  0.0282  0.1213  0.2284  0.2284  0.9936  0.9936
  1.0030  1.0030  0.7251  0.7251  0.8788  0.8788  0.3997  0.7966  0.7245  0.7245
  0.5810  0.6366  0.6366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.27614656
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90322.95763809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07173281
  PAW double counting   =     10798.58133886   -10823.45642673
  entropy T*S    EENTRO =        -0.00427319
  eigenvalues    EBANDS =     -1589.43494174
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09497157 eV

  energy without entropy =     -237.09069838  energy(sigma->0) =     -237.09283497


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time      1.6115: real time      1.6198
    SETDIJ:  cpu time      0.0185: real time      0.0185
     EDDAV:  cpu time     31.2870: real time     31.5417
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9847: real time      3.0138
    MIXING:  cpu time      0.2279: real time      0.2291
    --------------------------------------------
      LOOP:  cpu time     36.1300: real time     36.4234

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.5756455E-03  (-0.1105000E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5045148 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.309313     -0.733344 electrons x Angstroem
 Tr[quadrupol]     -1487.007204

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169824 eV
 added-field ion interaction         17.058335 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47966E-01    rms(broyden)= 0.47966E-01
  rms(prec ) = 0.51358E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5669
  7.1420  7.1420  4.0468  3.1106  3.1106  2.9719  2.8747  2.5844  2.2644  2.2644
  2.0958  2.0958  1.3654  1.3654  1.7410  1.7410  1.5060  1.5060  1.1237  1.1237
  0.0172  0.0172  0.0044  1.1372  1.1372  0.1280  1.0686  1.0686  0.4745  0.4745
  0.7203  0.7203  0.9556  0.9556  0.8706  0.8706  0.8234  0.8234  0.4576  0.6514
  0.6514  0.5470  0.5977  0.5977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.22825434
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.07684229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07244325
  PAW double counting   =     10798.64572498   -10823.52093219
  entropy T*S    EENTRO =        -0.00416891
  eigenvalues    EBANDS =     -1589.26796506
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09439592 eV

  energy without entropy =     -237.09022702  energy(sigma->0) =     -237.09231147


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time      1.6134: real time      1.6216
    SETDIJ:  cpu time      0.0179: real time      0.0180
     EDDAV:  cpu time     28.1964: real time     28.4362
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.0133: real time      3.0408
    MIXING:  cpu time      0.2122: real time      0.2154
    --------------------------------------------
      LOOP:  cpu time     33.0539: real time     33.3327

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1153283E-03  (-0.1648322E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5039481 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.308988     -0.733162 electrons x Angstroem
 Tr[quadrupol]     -1486.959892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169740 eV
 added-field ion interaction         17.054108 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49906E-01    rms(broyden)= 0.49906E-01
  rms(prec ) = 0.53822E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6093
 10.0016  6.2839  3.4355  3.1526  2.8684  2.8684  2.8519  2.2645  2.2645  2.1274
  1.8279  1.8279  1.6559  1.6559  1.2691  1.2691  1.4371  1.4371  0.0019  0.0049
  0.1185  0.1185  0.7230  0.7230  0.9706  0.9706  1.0533  1.0533  0.3009  0.4767
  0.4767  0.5138  0.7042  0.7042  0.7985  0.7985  0.7306  0.7306  0.9497  0.9497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.22411089
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.10860387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07267950
  PAW double counting   =     10798.68862019   -10823.56384133
  entropy T*S    EENTRO =        -0.00419581
  eigenvalues    EBANDS =     -1589.23237075
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09451125 eV

  energy without entropy =     -237.09031543  energy(sigma->0) =     -237.09241334


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time      1.6097: real time      1.6182
    SETDIJ:  cpu time      0.0184: real time      0.0185
     EDDAV:  cpu time     34.1557: real time     34.4312
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9886: real time      3.0102
    MIXING:  cpu time      0.2043: real time      0.2062
    --------------------------------------------
      LOOP:  cpu time     38.9771: real time     39.2848

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2744237E-02  (-0.3019475E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4979163 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.310540     -0.734031 electrons x Angstroem
 Tr[quadrupol]     -1486.808982

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170142 eV
 added-field ion interaction         17.074324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72273E-01    rms(broyden)= 0.72273E-01
  rms(prec ) = 0.83401E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6375
 10.8379  6.1922  3.5527  3.1275  2.8843  2.8843  2.8502  2.3408  2.3408  2.2086
  1.8838  1.8838  1.7186  1.7186  1.6915  1.2678  1.2678  1.0696  1.0696  1.2077
  1.2077  1.2344  0.0008  0.0044  0.1391  0.1391  0.6661  0.6661  1.0536  1.0536
  0.8622  0.8622  0.3349  0.3349  0.3250  0.7790  0.7790  0.5786  0.5786  0.8378
  0.7018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.24392414
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.30881115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07484140
  PAW double counting   =     10798.80829710   -10823.68364362
  entropy T*S    EENTRO =        -0.00414907
  eigenvalues    EBANDS =     -1589.05680424
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09725549 eV

  energy without entropy =     -237.09310642  energy(sigma->0) =     -237.09518095


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time      1.6152: real time      1.6255
    SETDIJ:  cpu time      0.0200: real time      0.0201
     EDDAV:  cpu time     35.2964: real time     35.5798
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0207: real time      3.0395
    MIXING:  cpu time      0.2130: real time      0.2142
    --------------------------------------------
      LOOP:  cpu time     40.1659: real time     40.4795

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1339233E-02  (-0.7644149E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5005825 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.303084     -0.729855 electrons x Angstroem
 Tr[quadrupol]     -1486.847326

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168212 eV
 added-field ion interaction         16.977189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61182E-01    rms(broyden)= 0.61182E-01
  rms(prec ) = 0.68998E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6230
 10.5971  6.1976  3.4725  3.4725  2.8981  2.8981  2.8555  2.4378  2.1953  2.1953
  2.0266  1.8329  1.8329  1.8198  1.8198  1.2755  1.2755  1.0778  1.0778  0.0014
  0.0073  0.1358  0.1358  0.6241  0.6241  0.3000  0.3000  1.1463  1.1463  1.2038
  0.4055  1.0898  0.8561  0.8561  0.5001  0.7159  0.7159  0.8757  0.8757  0.9516
  0.6779  0.7640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.14872016
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.48265791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07488064
  PAW double counting   =     10798.50728940   -10823.38265287
  entropy T*S    EENTRO =        -0.00433312
  eigenvalues    EBANDS =     -1588.78625251
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09591625 eV

  energy without entropy =     -237.09158314  energy(sigma->0) =     -237.09374970


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time      1.6074: real time      1.6158
    SETDIJ:  cpu time      0.0165: real time      0.0166
     EDDAV:  cpu time     35.5270: real time     35.7972
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9985: real time      3.0173
    MIXING:  cpu time      0.2204: real time      0.2215
    --------------------------------------------
      LOOP:  cpu time     40.3703: real time     40.6689

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4967008E-03  (-0.7910450E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5021726 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.294155     -0.724854 electrons x Angstroem
 Tr[quadrupol]     -1486.614275

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165914 eV
 added-field ion interaction         16.860853 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55107E-01    rms(broyden)= 0.55107E-01
  rms(prec ) = 0.61056E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6255
 10.5190  6.1742  3.4408  3.4408  2.9369  2.9369  3.0366  2.9589  2.1743  2.1743
  2.1303  1.8902  1.8902  1.6775  1.6775  1.2733  1.2733  1.0615  1.0615  0.0012
  0.0078  0.1096  0.1096  1.1355  1.1355  1.2818  0.4066  0.4066  0.2965  1.1091
  1.1091  0.9788  0.9788  0.5866  0.5866  0.8246  0.8246  0.9629  0.5389  0.6642
  0.6642  0.7665  0.6819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.03468106
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.66631787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07671975
  PAW double counting   =     10798.57421643   -10823.44977286
  entropy T*S    EENTRO =        -0.00431369
  eigenvalues    EBANDS =     -1588.48972231
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09541955 eV

  energy without entropy =     -237.09110586  energy(sigma->0) =     -237.09326270


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time      1.5927: real time      1.6010
    SETDIJ:  cpu time      0.0176: real time      0.0176
     EDDAV:  cpu time     33.7720: real time     34.0326
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0150: real time      3.0342
    MIXING:  cpu time      0.2230: real time      0.2336
    --------------------------------------------
      LOOP:  cpu time     38.6207: real time     38.9196

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2891468E-03  (-0.5472639E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5035806 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281969     -0.718029 electrons x Angstroem
 Tr[quadrupol]     -1486.162002

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162805 eV
 added-field ion interaction         16.702088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49542E-01    rms(broyden)= 0.49542E-01
  rms(prec ) = 0.54082E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6411
 10.4773  6.2283  3.6147  3.6147  3.3533  2.9281  2.9281  2.9501  2.2168  2.2168
  2.1583  1.8325  1.8325  1.8679  1.1791  1.1791  1.5654  1.5654  1.1295  1.1295
  1.1673  1.1673  1.2675  1.2675  0.0002  0.0053  0.1187  0.1187  0.6980  0.6980
  0.3771  0.3771  0.3280  0.9885  0.9885  0.8040  0.8040  0.5400  0.7017  0.7017
  0.8718  0.7813  0.7813  0.6862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.87902632
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.88086563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07855143
  PAW double counting   =     10798.59137075   -10823.46704091
  entropy T*S    EENTRO =        -0.00429004
  eigenvalues    EBANDS =     -1588.12097228
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09513041 eV

  energy without entropy =     -237.09084037  energy(sigma->0) =     -237.09298539


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time      1.5735: real time      1.5856
    SETDIJ:  cpu time      0.0168: real time      0.0169
     EDDAV:  cpu time     34.8229: real time     35.1262
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9812: real time      3.0020
    MIXING:  cpu time      0.2108: real time      0.2127
    --------------------------------------------
      LOOP:  cpu time     39.6057: real time     39.9439

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1339243E-02  (-0.2422776E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5002832 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.266622     -0.709433 electrons x Angstroem
 Tr[quadrupol]     -1485.404389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158930 eV
 added-field ion interaction         16.502146 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59268E-01    rms(broyden)= 0.59268E-01
  rms(prec ) = 0.68073E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6820
  9.8458  6.2873  5.0520  3.4193  3.4193  2.6144  2.6144  2.5559  2.2740  1.9858
  1.9858  1.8254  1.8254  1.4595  1.4595  1.5339  1.5339  1.0060  1.0060  0.0012
  0.0060  0.2730  0.2730  0.1273  1.0137  1.0137  0.7488  0.7488  1.0792  0.9968
  0.9968  0.8435  0.8435  0.4697  0.4697  0.5219  0.7099  0.7099  0.9140  0.8153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.68295837
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.34379443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08249648
  PAW double counting   =     10798.65503753   -10823.53055698
  entropy T*S    EENTRO =        -0.00457450
  eigenvalues    EBANDS =     -1587.46712607
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09646965 eV

  energy without entropy =     -237.09189515  energy(sigma->0) =     -237.09418240


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time      1.5686: real time      1.5787
    SETDIJ:  cpu time      0.0187: real time      0.0187
     EDDAV:  cpu time     36.4186: real time     36.7257
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0201: real time      3.0420
    MIXING:  cpu time      0.2047: real time      0.2061
    --------------------------------------------
      LOOP:  cpu time     41.2313: real time     41.5718

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5660070E-03  (-0.8078048E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4997362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253061     -0.701837 electrons x Angstroem
 Tr[quadrupol]     -1484.985768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155545 eV
 added-field ion interaction         16.325461 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59847E-01    rms(broyden)= 0.59847E-01
  rms(prec ) = 0.69814E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6897
 10.3383  6.3125  5.1132  3.4493  3.4493  2.7623  2.7623  2.2494  2.2494  2.2052
  2.1262  2.1262  1.7547  1.0675  1.0675  1.4353  1.4353  1.5428  1.5428  0.0009
  0.0061  0.2844  0.2844  0.1272  0.7503  0.7503  0.9444  0.9444  1.2221  0.8198
  0.8198  0.4675  0.4675  0.5301  0.6196  0.6196  0.8712  0.8712  1.0498  0.9189
  0.9189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.50965889
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.04195551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08628189
  PAW double counting   =     10798.66239475   -10823.53753110
  entropy T*S    EENTRO =        -0.00473607
  eigenvalues    EBANDS =     -1586.60023846
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09703566 eV

  energy without entropy =     -237.09229959  energy(sigma->0) =     -237.09466762


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time      1.5657: real time      1.5761
    SETDIJ:  cpu time      0.0181: real time      0.0181
     EDDAV:  cpu time     35.2896: real time     35.5733
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9880: real time      3.0063
    MIXING:  cpu time      0.2128: real time      0.2146
    --------------------------------------------
      LOOP:  cpu time     40.0747: real time     40.3889

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6225039E-03  (-0.4617570E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4990795 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.245723     -0.697728 electrons x Angstroem
 Tr[quadrupol]     -1484.722095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153729 eV
 added-field ion interaction         16.229865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61477E-01    rms(broyden)= 0.61477E-01
  rms(prec ) = 0.72632E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7050
 10.3008  6.7754  5.8233  3.3715  3.3715  2.7071  2.7071  2.2984  2.2984  2.2518
  2.2173  2.2173  1.9762  1.1134  1.1134  1.4684  1.4684  1.2152  1.2152  0.9395
  0.9395  0.0012  0.0061  0.2943  0.2943  0.1284  0.8728  0.8728  0.8235  0.8235
  0.4761  0.4761  0.6159  0.6159  0.5249  1.2225  1.0786  1.0786  0.6783  0.9616
  0.9616  1.0161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.41587958
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.47878350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08874298
  PAW double counting   =     10798.86460387   -10823.73972503
  entropy T*S    EENTRO =        -0.00483820
  eigenvalues    EBANDS =     -1586.07262780
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09765816 eV

  energy without entropy =     -237.09281996  energy(sigma->0) =     -237.09523906


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time      1.5616: real time      1.5697
    SETDIJ:  cpu time      0.0189: real time      0.0190
     EDDAV:  cpu time     35.7798: real time     36.0521
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0157: real time      3.0340
    MIXING:  cpu time      0.2194: real time      0.2207
    --------------------------------------------
      LOOP:  cpu time     40.5960: real time     40.8960

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1217899E-03  (-0.1323997E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4993734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.236575     -0.692603 electrons x Angstroem
 Tr[quadrupol]     -1484.545118

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151479 eV
 added-field ion interaction         16.110674 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59701E-01    rms(broyden)= 0.59701E-01
  rms(prec ) = 0.70495E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7331
 10.3731  6.7714  5.7775  3.4387  3.4387  3.4822  2.6740  2.6740  2.3918  2.2974
  2.2974  2.1358  1.9724  1.4694  1.4694  1.7496  1.0290  1.0290  0.0014  0.0050
  0.2283  0.2283  0.1099  1.3302  1.3302  1.3145  0.9750  0.9750  1.2217  0.7437
  0.7437  0.8322  0.8322  0.4525  0.4525  0.5302  0.6543  0.6543  1.0386  0.9338
  0.9338  0.8506  0.6798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.29893776
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.49895785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09252696
  PAW double counting   =     10799.33738702   -10824.21245226
  entropy T*S    EENTRO =        -0.00487132
  eigenvalues    EBANDS =     -1584.93944021
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09777995 eV

  energy without entropy =     -237.09290863  energy(sigma->0) =     -237.09534429


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time      1.5635: real time      1.5723
    SETDIJ:  cpu time      0.0178: real time      0.0178
     EDDAV:  cpu time     36.1691: real time     36.4620
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9833: real time      3.0038
    MIXING:  cpu time      0.2314: real time      0.2328
    --------------------------------------------
      LOOP:  cpu time     40.9656: real time     41.2892

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1252110E-02  (-0.1850581E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5027413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.231338     -0.689670 electrons x Angstroem
 Tr[quadrupol]     -1484.417288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150199 eV
 added-field ion interaction         16.042447 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45171E-01    rms(broyden)= 0.45171E-01
  rms(prec ) = 0.51702E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7271
 10.4870  6.7793  5.6471  3.6798  3.3498  3.3498  2.8125  2.8125  2.3221  2.3221
  2.2765  2.1528  2.1528  1.4877  1.4877  1.6591  1.6591  1.1185  1.1185  0.0014
  0.0083  0.2501  0.2501  0.1302  1.2978  1.2978  1.2382  0.9783  0.9783  0.6878
  0.6878  0.8658  0.8658  1.0054  1.0054  0.4657  0.4657  0.6549  0.6549  0.8412
  0.7072  0.7072  0.6064  0.6652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.23199152
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.97987158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09435967
  PAW double counting   =     10799.68812566   -10824.56314864
  entropy T*S    EENTRO =        -0.00480254
  eigenvalues    EBANDS =     -1584.39227188
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09652784 eV

  energy without entropy =     -237.09172530  energy(sigma->0) =     -237.09412657


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time      1.5658: real time      1.5738
    SETDIJ:  cpu time      0.0173: real time      0.0173
     EDDAV:  cpu time     35.3180: real time     35.6015
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0140: real time      3.0331
    MIXING:  cpu time      0.2104: real time      0.2121
    --------------------------------------------
      LOOP:  cpu time     40.1259: real time     40.4383

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4840180E-03  (-0.3935450E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5017392 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.229704     -0.688755 electrons x Angstroem
 Tr[quadrupol]     -1484.208922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149800 eV
 added-field ion interaction         16.021151 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46952E-01    rms(broyden)= 0.46952E-01
  rms(prec ) = 0.55141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6738
  6.6513  6.6513  5.9651  3.5458  2.9297  2.9297  2.6075  2.6075  2.6553  2.2314
  2.0870  2.0870  1.8788  1.5863  1.5863  1.4550  1.4550  1.4466  0.3334  0.3334
  0.0010  0.0056  0.1132  0.9888  0.9888  0.7665  0.7665  1.0870  1.0870  1.1816
  0.4686  0.4686  0.7450  0.7450  0.6964  0.6964  0.8261  0.8261  0.7607  0.7098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.21109318
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.98673477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09480764
  PAW double counting   =     10799.80968240   -10824.68452539
  entropy T*S    EENTRO =        -0.00505915
  eigenvalues    EBANDS =     -1584.36536571
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09701186 eV

  energy without entropy =     -237.09195270  energy(sigma->0) =     -237.09448228


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time      1.5689: real time      1.5838
    SETDIJ:  cpu time      0.0183: real time      0.0183
     EDDAV:  cpu time     34.6115: real time     34.8954
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9821: real time      3.0008
    MIXING:  cpu time      0.2066: real time      0.2077
    --------------------------------------------
      LOOP:  cpu time     39.3879: real time     39.7066

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.6686688E-03  (-0.1511573E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5049635 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.221108     -0.683940 electrons x Angstroem
 Tr[quadrupol]     -1483.867981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147713 eV
 added-field ion interaction         15.909158 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30468E-01    rms(broyden)= 0.30468E-01
  rms(prec ) = 0.35121E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6934
  6.8727  6.8727  6.1210  3.2741  3.2741  3.0649  2.5808  2.5808  2.5937  2.2580
  2.0238  2.0238  2.0778  1.9009  1.6310  1.6310  1.4485  1.4485  0.0009  0.0042
  0.3800  0.3800  0.1384  1.1211  1.1211  0.9125  0.9125  0.7323  0.7323  1.2089
  0.3974  0.8745  0.8745  0.9636  0.8123  0.8123  0.6925  0.6925  0.7096  0.7096
  0.5692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.10118803
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.61209592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09865854
  PAW double counting   =     10800.20797505   -10825.08258624
  entropy T*S    EENTRO =        -0.00491286
  eigenvalues    EBANDS =     -1583.63365974
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09634319 eV

  energy without entropy =     -237.09143033  energy(sigma->0) =     -237.09388676


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time      1.5822: real time      1.5910
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time     34.2141: real time     34.4772
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      3.0163: real time      3.0352
    MIXING:  cpu time      0.2127: real time      0.2139
    --------------------------------------------
      LOOP:  cpu time     39.0380: real time     39.3300

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.8477249E-03  (-0.4690005E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5030787 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.215687     -0.680904 electrons x Angstroem
 Tr[quadrupol]     -1483.490751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146405 eV
 added-field ion interaction         15.838537 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33181E-01    rms(broyden)= 0.33181E-01
  rms(prec ) = 0.41213E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7025
  6.7768  6.7768  5.8411  4.0541  3.1053  3.1053  2.5235  2.5235  2.7960  2.4695
  2.0764  2.0764  2.0845  2.0120  1.6275  1.6275  1.6903  1.5709  0.0002  0.0067
  0.3385  0.3385  0.1454  0.9520  0.9520  0.7439  0.7439  1.1547  1.1547  1.0253
  1.0253  1.0811  1.0811  0.4087  0.5671  0.5671  0.7995  0.7995  0.6103  0.7036
  0.7849  0.7849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.03187552
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.73095491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10024046
  PAW double counting   =     10799.99892643   -10824.87326105
  entropy T*S    EENTRO =        -0.00558667
  eigenvalues    EBANDS =     -1583.44752064
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09719091 eV

  energy without entropy =     -237.09160424  energy(sigma->0) =     -237.09439758


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time      1.5770: real time      1.5855
    SETDIJ:  cpu time      0.0172: real time      0.0172
     EDDAV:  cpu time     34.8518: real time     35.1472
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9821: real time      3.0027
    MIXING:  cpu time      0.2214: real time      0.2227
    --------------------------------------------
      LOOP:  cpu time     39.6500: real time     39.9759

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.2717415E-03  (-0.5227735E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048756 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.209501     -0.677440 electrons x Angstroem
 Tr[quadrupol]     -1483.375718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144919 eV
 added-field ion interaction         15.757945 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26047E-01    rms(broyden)= 0.26047E-01
  rms(prec ) = 0.31544E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6997
  7.9567  5.7616  5.7616  3.9446  3.9446  2.9690  2.5370  2.5370  2.7850  2.3907
  2.1001  2.1001  2.0794  2.0117  1.5806  1.5806  1.7040  1.6187  0.0016  0.0053
  0.3248  0.3248  0.1459  1.2439  1.2439  0.9497  0.9497  0.7957  0.7957  1.0331
  1.0331  1.0614  1.0614  0.4856  0.4856  0.6570  0.6570  0.7830  0.7830  0.6000
  0.7366  0.7366  0.8307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.95276929
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.20241063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10323082
  PAW double counting   =     10800.17375380   -10825.04828890
  entropy T*S    EENTRO =        -0.00518497
  eigenvalues    EBANDS =     -1582.89987854
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09691917 eV

  energy without entropy =     -237.09173420  energy(sigma->0) =     -237.09432669


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time      1.5782: real time      1.5866
    SETDIJ:  cpu time      0.0171: real time      0.0171
     EDDAV:  cpu time     33.3090: real time     33.5887
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0019: real time      3.0239
    MIXING:  cpu time      0.2265: real time      0.2284
    --------------------------------------------
      LOOP:  cpu time     38.1332: real time     38.4453

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2208786E-03  (-0.7622129E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5039628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.212082     -0.678885 electrons x Angstroem
 Tr[quadrupol]     -1483.456516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145538 eV
 added-field ion interaction         15.791563 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29671E-01    rms(broyden)= 0.29671E-01
  rms(prec ) = 0.36329E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7117
  8.3040  5.7451  5.7451  3.8821  3.8821  2.8605  2.8605  3.1057  2.6381  2.4754
  2.1553  2.1553  2.0525  2.0525  1.7665  1.7665  1.5066  1.5066  0.0008  0.0047
  1.0009  1.0009  0.1612  0.3190  0.3190  1.2142  1.2142  0.7894  0.7894  1.0379
  1.0379  1.2035  1.2035  0.4036  0.7987  0.7987  0.5976  0.5976  0.5417  0.6324
  0.7667  0.7667  0.7831  0.8724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.98576840
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.05755005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10204163
  PAW double counting   =     10800.05513148   -10824.92957465
  entropy T*S    EENTRO =        -0.00536488
  eigenvalues    EBANDS =     -1583.07668193
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09714005 eV

  energy without entropy =     -237.09177517  energy(sigma->0) =     -237.09445761


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time      1.5737: real time      1.5831
    SETDIJ:  cpu time      0.0196: real time      0.0197
     EDDAV:  cpu time     28.8751: real time     29.0999
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9879: real time      3.0064
    MIXING:  cpu time      0.2123: real time      0.2144
    --------------------------------------------
      LOOP:  cpu time     33.6690: real time     33.9240

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.2586190E-04  (-0.2944153E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5044472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.210545     -0.678024 electrons x Angstroem
 Tr[quadrupol]     -1483.371658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145169 eV
 added-field ion interaction         15.771546 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27793E-01    rms(broyden)= 0.27793E-01
  rms(prec ) = 0.33800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7535
  7.9979  6.4002  4.9738  4.9738  3.3952  3.3952  2.8528  2.5390  2.1240  2.1240
  2.1419  1.9933  1.9933  1.7799  1.7799  1.6933  0.0062  0.0022  0.1391  0.5535
  0.5535  1.1798  1.1798  1.2503  1.2503  1.3936  0.8681  0.8681  0.4008  0.4008
  0.4856  0.8739  0.8739  0.7851  0.7851  0.7028  0.7028  0.6900  0.9754  1.0627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.96611959
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.16105853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10246856
  PAW double counting   =     10800.17727737   -10825.05174801
  entropy T*S    EENTRO =        -0.00526844
  eigenvalues    EBANDS =     -1582.95399468
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09711419 eV

  energy without entropy =     -237.09184575  energy(sigma->0) =     -237.09447997


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time      1.5766: real time      1.5857
    SETDIJ:  cpu time      0.0168: real time      0.0169
     EDDAV:  cpu time     33.0773: real time     33.3726
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0072: real time      3.0293
    MIXING:  cpu time      0.2040: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time     37.8824: real time     38.2103

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4002017E-03  (-0.2487209E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5030270 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.213103     -0.679457 electrons x Angstroem
 Tr[quadrupol]     -1483.339890

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145783 eV
 added-field ion interaction         15.804866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33191E-01    rms(broyden)= 0.33191E-01
  rms(prec ) = 0.41241E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7745
  8.1906  6.6452  5.1656  5.1041  3.6937  3.6937  2.8429  2.5491  2.1329  2.1329
  2.1802  2.0004  2.0004  1.8210  1.8210  1.5737  1.5737  1.6200  0.0057  0.0026
  0.1312  0.4816  0.4816  1.1140  1.1140  0.8855  0.8855  1.0974  1.0974  0.9906
  0.9906  0.4078  0.4078  0.4697  1.0162  0.7300  0.7300  0.7879  0.7879  0.6912
  0.7075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.99882610
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.01006236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10133352
  PAW double counting   =     10800.11095314   -10824.98536684
  entropy T*S    EENTRO =        -0.00558052
  eigenvalues    EBANDS =     -1583.13670738
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09751439 eV

  energy without entropy =     -237.09193387  energy(sigma->0) =     -237.09472413


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time      1.5751: real time      1.5850
    SETDIJ:  cpu time      0.0156: real time      0.0157
     EDDAV:  cpu time     28.8476: real time     29.0857
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.9859: real time      3.0104
    MIXING:  cpu time      0.2113: real time      0.2132
    --------------------------------------------
      LOOP:  cpu time     33.6359: real time     33.9105

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.1372774E-03  (-0.8742420E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5033375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.213868     -0.679886 electrons x Angstroem
 Tr[quadrupol]     -1483.350922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145967 eV
 added-field ion interaction         15.814841 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32186E-01    rms(broyden)= 0.32186E-01
  rms(prec ) = 0.39718E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7741
  8.5734  6.6077  5.0648  5.0648  3.8698  3.8698  2.9571  2.5487  2.3208  2.3208
  2.1971  2.1971  1.6581  1.6581  1.6444  1.6444  1.5158  1.5158  0.0063  0.0018
  1.1063  1.1063  1.2446  1.2446  0.5905  0.5905  0.9270  0.9270  0.1594  0.3161
  0.3161  1.0158  1.0158  1.0247  0.4711  0.8259  0.8259  0.7458  0.7458  0.6755
  0.7004  0.7004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.00861673
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.06347017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10133553
  PAW double counting   =     10800.17486516   -10825.04935909
  entropy T*S    EENTRO =        -0.00549798
  eigenvalues    EBANDS =     -1583.09295724
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09737711 eV

  energy without entropy =     -237.09187913  energy(sigma->0) =     -237.09462812


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time      1.5686: real time      1.5803
    SETDIJ:  cpu time      0.0150: real time      0.0150
     EDDAV:  cpu time     28.9124: real time     29.1389
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      3.0042: real time      3.0328
    MIXING:  cpu time      0.2223: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time     33.7229: real time     33.9918

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1716239E-04  (-0.1310790E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5033257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.214236     -0.680092 electrons x Angstroem
 Tr[quadrupol]     -1483.347943

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146056 eV
 added-field ion interaction         15.819637 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32242E-01    rms(broyden)= 0.32242E-01
  rms(prec ) = 0.39760E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7829
  9.3458  6.5909  5.0748  5.0748  3.8927  3.8927  3.1797  2.5445  2.1883  2.1883
  2.2074  2.2074  1.6073  1.6073  1.6832  1.6832  1.6295  1.5103  0.0112  0.0009
  1.1251  1.1251  1.2828  1.2828  0.1374  1.1026  1.1026  0.8902  0.8902  0.2869
  0.5801  0.5801  1.0487  0.9014  0.9014  0.4449  0.4858  0.7662  0.7662  0.5883
  0.7529  0.7529  0.7489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.01332439
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.08226593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10128731
  PAW double counting   =     10800.16849082   -10825.04299195
  entropy T*S    EENTRO =        -0.00549491
  eigenvalues    EBANDS =     -1583.07879963
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09735995 eV

  energy without entropy =     -237.09186505  energy(sigma->0) =     -237.09461250


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time      1.5701: real time      1.5787
    SETDIJ:  cpu time      0.0185: real time      0.0185
     EDDAV:  cpu time     27.3387: real time     27.5562
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     28.9277: real time     29.1538

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.4262347E-06  (-0.6780741E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5033257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.214235     -0.680091 electrons x Angstroem
 Tr[quadrupol]     -1483.349345

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146055 eV
 added-field ion interaction         15.819623 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.01331063
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.08055841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10128428
  PAW double counting   =     10800.16937558   -10825.04387780
  entropy T*S    EENTRO =        -0.00549426
  eigenvalues    EBANDS =     -1583.08049033
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09736038 eV

  energy without entropy =     -237.09186611  energy(sigma->0) =     -237.09461325


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.9448       2 -61.5619       3 -59.3958       4 -60.1029       5 -60.8547
       6 -62.1995       7 -64.1157       8 -57.9205       9 -63.0211      10 -57.0698
      11 -57.1639      12 -58.7734      13 -44.8540      14 -46.9243      15 -45.5938
      16 -43.4249      17 -48.1651      18 -41.0296      19 -44.1146      20 -41.9121
      21 -41.2449      22 -48.3421      23 -46.2089      24 -42.7503      25 -75.7735
      26 -76.6371      27 -73.6869      28 -74.4401      29 -77.4253      30 -72.9818
      31 -72.3507      32 -71.4887      33 -70.7378      34 -70.7150      35 -75.1464
      36 -77.5993
 
 
 
 E-fermi :  -5.4616     XC(G=0):  -2.1410     alpha+bet : -1.0887

 Fermi energy:        -5.4616456487

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7165      2.00000
      2     -26.5672      2.00000
      3     -25.7832      2.00000
      4     -24.9211      2.00000
      5     -24.2909      2.00000
      6     -23.5873      2.00000
      7     -22.8316      2.00000
      8     -22.1276      2.00000
      9     -21.5057      2.00000
     10     -20.6095      2.00000
     11     -19.8954      2.00000
     12     -19.8104      2.00000
     13     -18.5602      2.00000
     14     -18.3711      2.00000
     15     -17.4338      2.00000
     16     -16.7220      2.00000
     17     -16.1024      2.00000
     18     -15.3717      2.00000
     19     -14.6313      2.00000
     20     -13.9372      2.00000
     21     -13.2698      2.00000
     22     -13.1440      2.00000
     23     -12.9594      2.00000
     24     -12.6849      2.00000
     25     -12.5443      2.00000
     26     -12.4782      2.00000
     27     -12.4367      2.00000
     28     -12.3054      2.00000
     29     -11.9675      2.00000
     30     -11.8010      2.00000
     31     -11.7268      2.00000
     32     -11.5588      2.00000
     33     -11.4917      2.00000
     34     -11.1790      2.00000
     35     -10.9430      2.00000
     36     -10.7034      2.00000
     37     -10.4886      2.00000
     38     -10.2968      2.00000
     39     -10.0677      2.00000
     40      -9.7938      2.00000
     41      -9.5919      2.00000
     42      -9.3644      2.00000
     43      -9.0626      2.00000
     44      -8.8371      2.00000
     45      -8.6102      2.00000
     46      -8.3322      2.00000
     47      -8.1435      2.00000
     48      -7.9064      2.00000
     49      -7.6867      2.00000
     50      -7.5124      2.00000
     51      -7.2798      2.00000
     52      -6.9462      2.00000
     53      -6.6371      2.00000
     54      -6.3782      2.00000
     55      -6.0444      2.00000
     56      -5.7667      2.00000
     57      -5.6629      2.00000
     58      -5.6559      2.00000
     59      -5.4828      1.86581
     60      -5.4654      1.20951
     61      -5.4468      0.29480
     62      -5.0018      0.00000
     63      -4.9164      0.00000
     64      -4.6626      0.00000
     65      -4.3360      0.00000
     66      -4.3153      0.00000
     67      -4.1558      0.00000
     68      -4.0865      0.00000
     69      -3.7570      0.00000
     70      -3.4148      0.00000
     71      -3.4144      0.00000
     72      -3.3919      0.00000
     73      -3.3794      0.00000
     74      -3.2439      0.00000
     75      -3.1027      0.00000
     76      -2.9690      0.00000
     77      -2.6846      0.00000
     78      -2.6264      0.00000
     79      -2.4666      0.00000
     80      -2.4020      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.7052      2.00000
      2     -26.5604      2.00000
      3     -25.7741      2.00000
      4     -24.9119      2.00000
      5     -24.2819      2.00000
      6     -23.5783      2.00000
      7     -22.8226      2.00000
      8     -22.1185      2.00000
      9     -21.4968      2.00000
     10     -20.6009      2.00000
     11     -19.8839      2.00000
     12     -19.8058      2.00000
     13     -18.5392      2.00000
     14     -18.3500      2.00000
     15     -17.4115      2.00000
     16     -16.6987      2.00000
     17     -16.0792      2.00000
     18     -15.3485      2.00000
     19     -14.6082      2.00000
     20     -13.9140      2.00000
     21     -13.2469      2.00000
     22     -13.1174      2.00000
     23     -12.9583      2.00000
     24     -12.7466      2.00000
     25     -12.6820      2.00000
     26     -12.4566      2.00000
     27     -12.4272      2.00000
     28     -12.4132      2.00000
     29     -11.9607      2.00000
     30     -11.7915      2.00000
     31     -11.7059      2.00000
     32     -11.6989      2.00000
     33     -11.4701      2.00000
     34     -11.1690      2.00000
     35     -10.9496      2.00000
     36     -10.8366      2.00000
     37     -10.4833      2.00000
     38     -10.3001      2.00000
     39     -10.1971      2.00000
     40      -9.7874      2.00000
     41      -9.5957      2.00000
     42      -9.4939      2.00000
     43      -9.0549      2.00000
     44      -8.8432      2.00000
     45      -8.7408      2.00000
     46      -8.3247      2.00000
     47      -8.1484      2.00000
     48      -8.0395      2.00000
     49      -7.6830      2.00000
     50      -7.5117      2.00000
     51      -7.4063      2.00000
     52      -6.9377      2.00000
     53      -6.6340      2.00000
     54      -6.5060      2.00000
     55      -6.0370      2.00000
     56      -5.8284      2.00000
     57      -5.7456      2.00000
     58      -5.6355      2.00000
     59      -5.5543      2.00000
     60      -5.4819      1.84807
     61      -5.2629      0.00000
     62      -4.8842      0.00000
     63      -4.6885      0.00000
     64      -4.6293      0.00000
     65      -4.4692      0.00000
     66      -4.4383      0.00000
     67      -4.0400      0.00000
     68      -3.8029      0.00000
     69      -3.5971      0.00000
     70      -3.4024      0.00000
     71      -3.2005      0.00000
     72      -3.0496      0.00000
     73      -3.0417      0.00000
     74      -3.0397      0.00000
     75      -2.8487      0.00000
     76      -2.7693      0.00000
     77      -2.6791      0.00000
     78      -2.3439      0.00000
     79      -2.2679      0.00000
     80      -2.2420      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6866      2.00000
      2     -26.5494      2.00000
      3     -25.7592      2.00000
      4     -24.8971      2.00000
      5     -24.2673      2.00000
      6     -23.5636      2.00000
      7     -22.8078      2.00000
      8     -22.1038      2.00000
      9     -21.4823      2.00000
     10     -20.5869      2.00000
     11     -19.8642      2.00000
     12     -19.7992      2.00000
     13     -18.5046      2.00000
     14     -18.3152      2.00000
     15     -17.3747      2.00000
     16     -16.6603      2.00000
     17     -16.0411      2.00000
     18     -15.3104      2.00000
     19     -14.5705      2.00000
     20     -13.8762      2.00000
     21     -13.2100      2.00000
     22     -13.0920      2.00000
     23     -13.0262      2.00000
     24     -12.9054      2.00000
     25     -12.7217      2.00000
     26     -12.5669      2.00000
     27     -12.4905      2.00000
     28     -12.3755      2.00000
     29     -11.9581      2.00000
     30     -11.9047      2.00000
     31     -11.7776      2.00000
     32     -11.6631      2.00000
     33     -11.4355      2.00000
     34     -11.1626      2.00000
     35     -11.0591      2.00000
     36     -10.9335      2.00000
     37     -10.4866      2.00000
     38     -10.4039      2.00000
     39     -10.2888      2.00000
     40      -9.7868      2.00000
     41      -9.7032      2.00000
     42      -9.5830      2.00000
     43      -9.0528      2.00000
     44      -8.9536      2.00000
     45      -8.8321      2.00000
     46      -8.3241      2.00000
     47      -8.2513      2.00000
     48      -8.1392      2.00000
     49      -7.6858      2.00000
     50      -7.6101      2.00000
     51      -7.4941      2.00000
     52      -6.9304      2.00000
     53      -6.7477      2.00000
     54      -6.5784      2.00000
     55      -6.0807      2.00000
     56      -5.9935      2.00000
     57      -5.7489      2.00000
     58      -5.6266      2.00000
     59      -5.6137      2.00000
     60      -5.5384      2.00000
     61      -5.2558      0.00000
     62      -5.1631      0.00000
     63      -4.6655      0.00000
     64      -4.6069      0.00000
     65      -4.1741      0.00000
     66      -3.8170      0.00000
     67      -3.5119      0.00000
     68      -3.4382      0.00000
     69      -3.1145      0.00000
     70      -2.9279      0.00000
     71      -2.8050      0.00000
     72      -2.7375      0.00000
     73      -2.4705      0.00000
     74      -2.4304      0.00000
     75      -2.2335      0.00000
     76      -2.0667      0.00000
     77      -1.9241      0.00000
     78      -1.9237      0.00000
     79      -1.7032      0.00000
     80      -1.6486      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.7164      2.00000
      2     -26.5674      2.00000
      3     -25.7831      2.00000
      4     -24.9211      2.00000
      5     -24.2909      2.00000
      6     -23.5873      2.00000
      7     -22.8316      2.00000
      8     -22.1276      2.00000
      9     -21.5057      2.00000
     10     -20.6095      2.00000
     11     -19.8957      2.00000
     12     -19.8101      2.00000
     13     -18.5604      2.00000
     14     -18.3712      2.00000
     15     -17.4334      2.00000
     16     -16.7216      2.00000
     17     -16.1025      2.00000
     18     -15.3719      2.00000
     19     -14.6317      2.00000
     20     -13.9377      2.00000
     21     -13.2706      2.00000
     22     -13.1409      2.00000
     23     -12.9654      2.00000
     24     -12.6809      2.00000
     25     -12.5426      2.00000
     26     -12.4763      2.00000
     27     -12.4369      2.00000
     28     -12.3078      2.00000
     29     -11.9725      2.00000
     30     -11.7943      2.00000
     31     -11.7263      2.00000
     32     -11.5581      2.00000
     33     -11.4932      2.00000
     34     -11.1820      2.00000
     35     -10.9406      2.00000
     36     -10.7034      2.00000
     37     -10.4915      2.00000
     38     -10.2932      2.00000
     39     -10.0676      2.00000
     40      -9.7970      2.00000
     41      -9.5884      2.00000
     42      -9.3643      2.00000
     43      -9.0654      2.00000
     44      -8.8345      2.00000
     45      -8.6101      2.00000
     46      -8.3354      2.00000
     47      -8.1408      2.00000
     48      -7.9064      2.00000
     49      -7.6914      2.00000
     50      -7.5071      2.00000
     51      -7.2796      2.00000
     52      -6.9493      2.00000
     53      -6.6347      2.00000
     54      -6.3780      2.00000
     55      -6.0401      2.00000
     56      -5.7692      2.00000
     57      -5.6627      2.00000
     58      -5.6578      2.00000
     59      -5.4849      1.89934
     60      -5.4658      1.22999
     61      -5.4632      1.08883
     62      -4.9384      0.00000
     63      -4.9041      0.00000
     64      -4.6564      0.00000
     65      -4.3255      0.00000
     66      -4.3220      0.00000
     67      -4.1159      0.00000
     68      -4.0787      0.00000
     69      -3.9856      0.00000
     70      -3.7342      0.00000
     71      -3.5259      0.00000
     72      -3.2604      0.00000
     73      -3.2439      0.00000
     74      -3.2164      0.00000
     75      -3.0664      0.00000
     76      -2.9250      0.00000
     77      -2.7159      0.00000
     78      -2.7040      0.00000
     79      -2.4184      0.00000
     80      -2.4161      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.7051      2.00000
      2     -26.5605      2.00000
      3     -25.7740      2.00000
      4     -24.9119      2.00000
      5     -24.2819      2.00000
      6     -23.5783      2.00000
      7     -22.8225      2.00000
      8     -22.1185      2.00000
      9     -21.4968      2.00000
     10     -20.6009      2.00000
     11     -19.8841      2.00000
     12     -19.8056      2.00000
     13     -18.5393      2.00000
     14     -18.3501      2.00000
     15     -17.4114      2.00000
     16     -16.6985      2.00000
     17     -16.0793      2.00000
     18     -15.3486      2.00000
     19     -14.6085      2.00000
     20     -13.9143      2.00000
     21     -13.2474      2.00000
     22     -13.1170      2.00000
     23     -12.9603      2.00000
     24     -12.7460      2.00000
     25     -12.6776      2.00000
     26     -12.4613      2.00000
     27     -12.4237      2.00000
     28     -12.4135      2.00000
     29     -11.9620      2.00000
     30     -11.7902      2.00000
     31     -11.7053      2.00000
     32     -11.6991      2.00000
     33     -11.4711      2.00000
     34     -11.1701      2.00000
     35     -10.9494      2.00000
     36     -10.8356      2.00000
     37     -10.4844      2.00000
     38     -10.2995      2.00000
     39     -10.1966      2.00000
     40      -9.7884      2.00000
     41      -9.5953      2.00000
     42      -9.4934      2.00000
     43      -9.0558      2.00000
     44      -8.8431      2.00000
     45      -8.7401      2.00000
     46      -8.3261      2.00000
     47      -8.1483      2.00000
     48      -8.0384      2.00000
     49      -7.6850      2.00000
     50      -7.5106      2.00000
     51      -7.4060      2.00000
     52      -6.9386      2.00000
     53      -6.6338      2.00000
     54      -6.5041      2.00000
     55      -6.0372      2.00000
     56      -5.8266      2.00000
     57      -5.7481      2.00000
     58      -5.6377      2.00000
     59      -5.5528      2.00000
     60      -5.4822      1.85475
     61      -5.2865      0.00000
     62      -4.8527      0.00000
     63      -4.6922      0.00000
     64      -4.5658      0.00000
     65      -4.4646      0.00000
     66      -4.4182      0.00000
     67      -4.0445      0.00000
     68      -3.7586      0.00000
     69      -3.6131      0.00000
     70      -3.5974      0.00000
     71      -3.4042      0.00000
     72      -3.2473      0.00000
     73      -3.0163      0.00000
     74      -2.8787      0.00000
     75      -2.8130      0.00000
     76      -2.7331      0.00000
     77      -2.6644      0.00000
     78      -2.3722      0.00000
     79      -2.3429      0.00000
     80      -2.2351      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6866      2.00000
      2     -26.5494      2.00000
      3     -25.7592      2.00000
      4     -24.8971      2.00000
      5     -24.2673      2.00000
      6     -23.5636      2.00000
      7     -22.8078      2.00000
      8     -22.1038      2.00000
      9     -21.4823      2.00000
     10     -20.5869      2.00000
     11     -19.8642      2.00000
     12     -19.7991      2.00000
     13     -18.5045      2.00000
     14     -18.3152      2.00000
     15     -17.3749      2.00000
     16     -16.6604      2.00000
     17     -16.0410      2.00000
     18     -15.3104      2.00000
     19     -14.5704      2.00000
     20     -13.8761      2.00000
     21     -13.2098      2.00000
     22     -13.0891      2.00000
     23     -13.0251      2.00000
     24     -12.9140      2.00000
     25     -12.7242      2.00000
     26     -12.5614      2.00000
     27     -12.4827      2.00000
     28     -12.3755      2.00000
     29     -11.9566      2.00000
     30     -11.9117      2.00000
     31     -11.7796      2.00000
     32     -11.6629      2.00000
     33     -11.4354      2.00000
     34     -11.1609      2.00000
     35     -11.0617      2.00000
     36     -10.9319      2.00000
     37     -10.4850      2.00000
     38     -10.4076      2.00000
     39     -10.2871      2.00000
     40      -9.7851      2.00000
     41      -9.7069      2.00000
     42      -9.5821      2.00000
     43      -9.0510      2.00000
     44      -8.9568      2.00000
     45      -8.8307      2.00000
     46      -8.3224      2.00000
     47      -8.2549      2.00000
     48      -8.1370      2.00000
     49      -7.6840      2.00000
     50      -7.6147      2.00000
     51      -7.4932      2.00000
     52      -6.9291      2.00000
     53      -6.7501      2.00000
     54      -6.5744      2.00000
     55      -6.0874      2.00000
     56      -5.9913      2.00000
     57      -5.7488      2.00000
     58      -5.6298      2.00000
     59      -5.6124      2.00000
     60      -5.5366      2.00000
     61      -5.2481      0.00000
     62      -5.1468      0.00000
     63      -4.6674      0.00000
     64      -4.5980      0.00000
     65      -4.1927      0.00000
     66      -3.8082      0.00000
     67      -3.4492      0.00000
     68      -3.4270      0.00000
     69      -3.1382      0.00000
     70      -2.9269      0.00000
     71      -2.8055      0.00000
     72      -2.6867      0.00000
     73      -2.4954      0.00000
     74      -2.4668      0.00000
     75      -2.4170      0.00000
     76      -2.2405      0.00000
     77      -2.0869      0.00000
     78      -1.8682      0.00000
     79      -1.7469      0.00000
     80      -1.6043      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.7162      2.00000
      2     -26.5676      2.00000
      3     -25.7831      2.00000
      4     -24.9211      2.00000
      5     -24.2909      2.00000
      6     -23.5872      2.00000
      7     -22.8316      2.00000
      8     -22.1276      2.00000
      9     -21.5057      2.00000
     10     -20.6095      2.00000
     11     -19.8962      2.00000
     12     -19.8096      2.00000
     13     -18.5608      2.00000
     14     -18.3714      2.00000
     15     -17.4328      2.00000
     16     -16.7211      2.00000
     17     -16.1028      2.00000
     18     -15.3722      2.00000
     19     -14.6323      2.00000
     20     -13.9384      2.00000
     21     -13.2719      2.00000
     22     -13.1352      2.00000
     23     -12.9766      2.00000
     24     -12.6734      2.00000
     25     -12.5400      2.00000
     26     -12.4737      2.00000
     27     -12.4371      2.00000
     28     -12.3116      2.00000
     29     -11.9799      2.00000
     30     -11.7842      2.00000
     31     -11.7253      2.00000
     32     -11.5571      2.00000
     33     -11.4956      2.00000
     34     -11.1867      2.00000
     35     -10.9369      2.00000
     36     -10.7034      2.00000
     37     -10.4962      2.00000
     38     -10.2874      2.00000
     39     -10.0676      2.00000
     40      -9.8021      2.00000
     41      -9.5829      2.00000
     42      -9.3640      2.00000
     43      -9.0699      2.00000
     44      -8.8305      2.00000
     45      -8.6100      2.00000
     46      -8.3405      2.00000
     47      -8.1365      2.00000
     48      -7.9064      2.00000
     49      -7.6991      2.00000
     50      -7.4987      2.00000
     51      -7.2793      2.00000
     52      -6.9542      2.00000
     53      -6.6311      2.00000
     54      -6.3776      2.00000
     55      -6.0327      2.00000
     56      -5.7734      2.00000
     57      -5.6625      2.00000
     58      -5.6608      2.00000
     59      -5.4959      1.98470
     60      -5.4881      1.93881
     61      -5.4598      0.89511
     62      -4.8813      0.00000
     63      -4.7481      0.00000
     64      -4.6327      0.00000
     65      -4.4301      0.00000
     66      -4.3436      0.00000
     67      -4.3407      0.00000
     68      -4.0673      0.00000
     69      -3.9662      0.00000
     70      -3.7371      0.00000
     71      -3.6336      0.00000
     72      -3.4734      0.00000
     73      -3.2439      0.00000
     74      -3.2075      0.00000
     75      -3.1445      0.00000
     76      -2.9173      0.00000
     77      -2.7824      0.00000
     78      -2.5404      0.00000
     79      -2.4164      0.00000
     80      -2.2959      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.7050      2.00000
      2     -26.5607      2.00000
      3     -25.7740      2.00000
      4     -24.9119      2.00000
      5     -24.2819      2.00000
      6     -23.5783      2.00000
      7     -22.8225      2.00000
      8     -22.1185      2.00000
      9     -21.4968      2.00000
     10     -20.6009      2.00000
     11     -19.8844      2.00000
     12     -19.8053      2.00000
     13     -18.5394      2.00000
     14     -18.3501      2.00000
     15     -17.4112      2.00000
     16     -16.6982      2.00000
     17     -16.0794      2.00000
     18     -15.3488      2.00000
     19     -14.6088      2.00000
     20     -13.9148      2.00000
     21     -13.2482      2.00000
     22     -13.1160      2.00000
     23     -12.9639      2.00000
     24     -12.7432      2.00000
     25     -12.6721      2.00000
     26     -12.4681      2.00000
     27     -12.4187      2.00000
     28     -12.4138      2.00000
     29     -11.9645      2.00000
     30     -11.7874      2.00000
     31     -11.7040      2.00000
     32     -11.6999      2.00000
     33     -11.4727      2.00000
     34     -11.1719      2.00000
     35     -10.9490      2.00000
     36     -10.8339      2.00000
     37     -10.4863      2.00000
     38     -10.2984      2.00000
     39     -10.1957      2.00000
     40      -9.7902      2.00000
     41      -9.5945      2.00000
     42      -9.4926      2.00000
     43      -9.0574      2.00000
     44      -8.8429      2.00000
     45      -8.7388      2.00000
     46      -8.3284      2.00000
     47      -8.1482      2.00000
     48      -8.0366      2.00000
     49      -7.6883      2.00000
     50      -7.5088      2.00000
     51      -7.4054      2.00000
     52      -6.9402      2.00000
     53      -6.6336      2.00000
     54      -6.5006      2.00000
     55      -6.0379      2.00000
     56      -5.8226      2.00000
     57      -5.7529      2.00000
     58      -5.6408      2.00000
     59      -5.5508      2.00000
     60      -5.4825      1.86030
     61      -5.3191      0.00000
     62      -4.8012      0.00000
     63      -4.7033      0.00000
     64      -4.4650      0.00000
     65      -4.3762      0.00000
     66      -4.3680      0.00000
     67      -4.0745      0.00000
     68      -4.0563      0.00000
     69      -3.6287      0.00000
     70      -3.5825      0.00000
     71      -3.4596      0.00000
     72      -3.2802      0.00000
     73      -3.1354      0.00000
     74      -2.9861      0.00000
     75      -2.8770      0.00000
     76      -2.7815      0.00000
     77      -2.6473      0.00000
     78      -2.4981      0.00000
     79      -2.2500      0.00000
     80      -2.1723      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.6866      2.00000
      2     -26.5495      2.00000
      3     -25.7592      2.00000
      4     -24.8971      2.00000
      5     -24.2673      2.00000
      6     -23.5636      2.00000
      7     -22.8078      2.00000
      8     -22.1038      2.00000
      9     -21.4823      2.00000
     10     -20.5869      2.00000
     11     -19.8643      2.00000
     12     -19.7991      2.00000
     13     -18.5043      2.00000
     14     -18.3151      2.00000
     15     -17.3754      2.00000
     16     -16.6606      2.00000
     17     -16.0409      2.00000
     18     -15.3104      2.00000
     19     -14.5702      2.00000
     20     -13.8760      2.00000
     21     -13.2096      2.00000
     22     -13.0851      2.00000
     23     -13.0210      2.00000
     24     -12.9288      2.00000
     25     -12.7288      2.00000
     26     -12.5523      2.00000
     27     -12.4702      2.00000
     28     -12.3756      2.00000
     29     -11.9558      2.00000
     30     -11.9209      2.00000
     31     -11.7836      2.00000
     32     -11.6626      2.00000
     33     -11.4353      2.00000
     34     -11.1581      2.00000
     35     -11.0656      2.00000
     36     -10.9295      2.00000
     37     -10.4824      2.00000
     38     -10.4133      2.00000
     39     -10.2846      2.00000
     40      -9.7823      2.00000
     41      -9.7126      2.00000
     42      -9.5808      2.00000
     43      -9.0481      2.00000
     44      -8.9617      2.00000
     45      -8.8286      2.00000
     46      -8.3197      2.00000
     47      -8.2605      2.00000
     48      -8.1337      2.00000
     49      -7.6811      2.00000
     50      -7.6217      2.00000
     51      -7.4922      2.00000
     52      -6.9268      2.00000
     53      -6.7540      2.00000
     54      -6.5680      2.00000
     55      -6.0983      2.00000
     56      -5.9879      2.00000
     57      -5.7487      2.00000
     58      -5.6339      2.00000
     59      -5.6117      2.00000
     60      -5.5335      2.00000
     61      -5.2356      0.00000
     62      -5.1184      0.00000
     63      -4.6705      0.00000
     64      -4.5836      0.00000
     65      -4.2254      0.00000
     66      -3.7919      0.00000
     67      -3.4085      0.00000
     68      -3.2576      0.00000
     69      -3.1818      0.00000
     70      -2.9398      0.00000
     71      -2.9144      0.00000
     72      -2.8119      0.00000
     73      -2.5646      0.00000
     74      -2.4768      0.00000
     75      -2.3606      0.00000
     76      -2.2425      0.00000
     77      -2.2324      0.00000
     78      -2.0435      0.00000
     79      -1.8151      0.00000
     80      -1.7471      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
 10.576  14.073   0.002  -0.001   0.000  -0.011   0.005  -0.000
 14.073  18.724   0.003  -0.001   0.000  -0.015   0.006  -0.000
  0.002   0.003  -4.667   0.015   0.000   9.118  -0.023   0.000
 -0.001  -0.001   0.015  -4.650  -0.000  -0.023   9.091   0.000
  0.000   0.000   0.000  -0.000  -4.642   0.000   0.000   9.079
 -0.011  -0.015   9.118  -0.023   0.000 -19.968   0.035   0.000
  0.005   0.006  -0.023   9.091   0.000   0.035 -19.927  -0.000
 -0.000  -0.000   0.000   0.000   9.079   0.000  -0.000 -19.909
 total augmentation occupancy for first ion, spin component:           1
  8.627  -3.881   1.050  -0.551   0.000   0.195  -0.105   0.000
 -3.881   1.867  -0.649   0.332   0.000  -0.118   0.064   0.000
  1.050  -0.649   2.060  -0.460   0.000   0.205  -0.075   0.000
 -0.551   0.332  -0.460   1.485   0.000  -0.075   0.115   0.000
  0.000   0.000   0.000   0.000   1.215   0.000   0.000   0.074
  0.195  -0.118   0.205  -0.075   0.000   0.024  -0.011   0.000
 -0.105   0.064  -0.075   0.115   0.000  -0.011   0.011   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.004


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


    CHARGE:  cpu time      2.9871: real time      3.0083
    FORLOC:  cpu time      0.3284: real time      0.3296
    FORNL :  cpu time      4.2938: real time      4.3300
    STRESS:  cpu time     21.8998: real time     22.0830
    FORCOR:  cpu time      1.7378: real time      1.7461
    FORHAR:  cpu time      0.7041: real time      0.7084
    MIXING:  cpu time      0.2282: real time      0.2303
    OFIELD:  cpu time      0.0002: real time      0.0005

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

         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)   -2.08881

 E6    (eV) :    -1.5532
 E8    (eV) :    -0.5356
 % E8        : 25.64
    FORVDW:  cpu time      0.1409: real time      0.1416

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    30.33974    30.33974    30.33974
  Ewald   86633.95473 89268.41826-89766.83174     0.00000 -1470.84164    -0.00000
  Hartree 88587.54461 89251.29763-87463.56911     0.00000  -387.53790    -0.00000
  E(xc)    -469.32808  -455.88992  -465.00780     0.00000    -7.33181     0.00000
  Local  ************************175830.60738     0.00000  1679.83881    -0.00000
  n-local  -164.94990  -215.57704  -181.53930    -0.01483    27.34664     0.00200
  augment     6.57834     6.51685     6.60034    -0.00000     0.18913     0.00000
  Kinetic  2094.26081  1824.14356  2011.16271     0.06037   156.14220    -0.00560
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.72957    -2.40055    -2.15652    -0.00000    -0.14557    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.88575     3.01153    -0.39430     0.00000    -2.34014     0.00000
  in kB      -0.67158     2.28335    -0.29896     0.00000    -1.77430     0.00000
  external pressure =        0.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2113.13
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  9.733803303  0.000000000     0.000000000  0.102734766  0.183422744
     0.000000000-96.449689643 54.021306362     0.000000000  0.000000000  0.018511215

  length of vectors
     4.018630062  9.733803303110.547927042     0.248841019  0.210234001  0.018511215


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.425E-14 0.151E+03 -.725E+03   -.332E-14 -.155E+03 0.729E+03   -.218E-20 0.367E+01 -.130E+01   -.229E-12 -.145E+00 -.927E+00
   0.452E-13 0.122E+03 -.307E+03   0.382E-14 -.127E+03 0.311E+03   -.776E-19 0.504E+01 -.258E+01   0.150E-12 0.557E-02 -.137E+01
   -.117E-14 0.116E+03 0.115E+03   0.236E-14 -.121E+03 -.111E+03   -.253E-19 0.504E+01 -.259E+01   0.521E-12 -.691E-02 -.136E+01
   0.493E-13 0.115E+03 -.222E+02   0.636E-14 -.119E+03 0.268E+02   -.879E-19 0.509E+01 -.262E+01   0.195E-12 -.103E-01 -.127E+01
   -.205E-14 0.119E+03 -.169E+03   0.539E-14 -.124E+03 0.174E+03   -.418E-20 0.513E+01 -.262E+01   0.539E-12 -.274E-01 -.128E+01
   0.204E-14 0.109E+03 -.444E+03   -.105E-14 -.114E+03 0.449E+03   0.642E-20 0.506E+01 -.265E+01   0.151E-12 0.120E+00 -.120E+01
   0.455E-13 0.112E+03 -.807E+03   -.123E-14 -.116E+03 0.810E+03   -.832E-20 0.376E+01 -.168E+01   -.376E-12 0.374E+00 -.500E+00
   -.887E-15 0.113E+03 0.416E+03   0.110E-13 -.118E+03 -.412E+03   0.446E-20 0.520E+01 -.257E+01   0.588E-12 -.761E-01 -.107E+01
   0.464E-13 0.111E+03 -.612E+03   -.478E-14 -.116E+03 0.616E+03   0.488E-19 0.541E+01 -.265E+01   -.215E-12 -.134E+00 -.103E+01
   0.169E-14 0.148E+03 0.637E+03   0.166E-13 -.154E+03 -.632E+03   -.537E-19 0.477E+01 -.271E+01   0.113E-12 0.736E+00 -.910E+00
   0.442E-13 0.966E+02 0.528E+03   0.651E-14 -.102E+03 -.524E+03   0.578E-19 0.447E+01 -.224E+01   0.914E-13 0.492E-01 -.110E+01
   0.423E-13 0.125E+03 0.259E+03   0.215E-14 -.131E+03 -.254E+03   -.293E-19 0.517E+01 -.265E+01   0.735E-12 0.100E+00 -.130E+01
   -.550E-15 0.283E+02 -.606E+02   0.150E-14 -.333E+02 0.636E+02   -.123E-19 0.527E+01 -.286E+01   0.109E-13 -.760E-02 -.311E+00
   0.619E-14 0.217E+02 -.169E+03   0.601E-15 -.268E+02 0.172E+03   0.519E-20 0.527E+01 -.287E+01   -.464E-13 -.594E-02 -.228E+00
   0.704E-14 0.306E+02 -.955E+02   0.566E-15 -.356E+02 0.986E+02   -.845E-21 0.526E+01 -.286E+01   -.419E-13 -.147E-01 -.339E+00
   0.113E-15 0.290E+02 0.108E+02   0.253E-15 -.339E+02 -.774E+01   0.113E-19 0.526E+01 -.286E+01   0.118E-12 0.246E-02 -.338E+00
   -.538E-15 0.456E+02 -.202E+03   -.456E-15 -.501E+02 0.204E+03   0.341E-20 0.522E+01 -.286E+01   -.242E-13 -.116E+00 -.159E+00
   -.308E-15 0.383E+02 0.149E+03   0.140E-14 -.436E+02 -.146E+03   -.260E-21 0.524E+01 -.290E+01   0.266E-13 0.191E+00 -.268E+00
   0.359E-14 0.280E+02 -.237E+02   0.106E-14 -.329E+02 0.267E+02   -.102E-19 0.526E+01 -.286E+01   0.495E-13 0.214E-02 -.323E+00
   0.291E-16 0.265E+02 0.841E+02   0.243E-14 -.314E+02 -.811E+02   0.142E-21 0.527E+01 -.286E+01   0.105E-12 -.339E-01 -.299E+00
   0.676E-14 0.269E+02 0.114E+03   0.145E-14 -.318E+02 -.111E+03   0.362E-20 0.525E+01 -.286E+01   0.339E-13 0.217E-01 -.334E+00
   0.641E-14 0.419E+02 -.216E+03   -.109E-15 -.466E+02 0.219E+03   -.282E-21 0.518E+01 -.283E+01   -.413E-13 0.455E-01 -.594E-01
   -.236E-15 0.278E+02 -.127E+03   0.146E-15 -.328E+02 0.130E+03   0.405E-21 0.526E+01 -.287E+01   0.467E-13 0.566E-01 -.311E+00
   0.591E-14 0.299E+02 0.476E+02   0.675E-15 -.349E+02 -.445E+02   0.132E-19 0.527E+01 -.286E+01   0.104E-12 0.136E-01 -.312E+00
   -.356E-14 -.132E+03 -.316E+03   -.886E-14 0.166E+03 0.299E+03   -.406E-18 -.331E+02 0.197E+02   -.317E-12 0.482E-01 -.150E+01
   0.786E-13 -.114E+03 -.511E+03   -.664E-14 0.148E+03 0.493E+03   -.259E-18 -.331E+02 0.200E+02   -.922E-12 -.198E+00 -.148E+01
   0.848E-13 -.123E+03 0.220E+03   -.252E-14 0.157E+03 -.237E+03   0.287E-18 -.331E+02 0.198E+02   0.254E-12 -.133E-01 -.156E+01
   0.262E-14 -.118E+03 0.367E+02   -.684E-14 0.152E+03 -.536E+02   -.157E-18 -.332E+02 0.198E+02   0.138E-11 -.102E-01 -.164E+01
   0.317E-15 -.993E+02 -.652E+03   -.493E-14 0.134E+03 0.634E+03   -.294E-18 -.336E+02 0.202E+02   -.374E-12 0.212E+00 -.143E+01
   -.764E-15 -.128E+03 0.393E+03   -.474E-15 0.162E+03 -.410E+03   -.214E-18 -.333E+02 0.199E+02   0.418E-12 -.660E-01 -.168E+01
   0.700E-13 -.112E+03 0.563E+03   0.890E-14 0.146E+03 -.579E+03   -.256E-18 -.333E+02 0.197E+02   0.766E-12 0.124E+00 -.171E+01
   -.354E-14 -.111E+03 0.771E+03   -.131E-13 0.144E+03 -.788E+03   0.841E-19 -.325E+02 0.197E+02   0.303E-12 0.120E+00 -.122E+01
   0.653E-13 -.168E+03 0.913E+03   -.648E-14 0.205E+03 -.933E+03   0.284E-19 -.352E+02 0.209E+02   -.275E-12 -.601E+00 -.662E+00
   -.438E-14 -.124E+03 0.101E+04   0.228E-14 0.162E+03 -.103E+04   -.214E-18 -.347E+02 0.207E+02   -.204E-12 -.750E+00 -.471E-01
   0.689E-13 -.121E+03 -.135E+03   -.942E-14 0.155E+03 0.118E+03   -.287E-18 -.333E+02 0.198E+02   0.805E-12 0.442E-01 -.168E+01
   0.691E-13 -.166E+03 -.794E+03   -.120E-13 0.199E+03 0.776E+03   -.612E-19 -.335E+02 0.196E+02   -.946E-12 0.386E+00 -.866E+00
 -----------------------------------------------------------------------------------------------
   0.739E-12 0.293E+03 -.122E+03   -.676E-14 -.284E-12 -.114E-11   -.191E-17 -.281E+03 0.177E+03   0.349E-11 0.438E+00 -.321E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -57.93622     32.44998        -0.000000     -0.887796      0.615813
      2.00932    -47.51227     29.33748        -0.000000     -0.155233      0.168756
      0.00000    -46.82212     26.22499         0.000000     -0.158498      0.176847
      2.00932    -43.80757     27.26249        -0.000000     -0.148228      0.162812
      0.00000    -50.52682     28.29998         0.000000     -0.148853      0.159471
      0.00000    -54.23152     30.37498        -0.000000     -0.154974      0.165567
      2.00932    -54.92167     33.48747         0.000000     -0.507369      0.189581
      0.00000    -43.11742     24.14999         0.000000     -0.094249      0.074614
      2.00932    -51.21697     31.41248         0.000000     -0.183956      0.203009
      0.00000    -39.41272     22.07500         0.000000     -1.118576      0.756242
      2.00932    -36.39817     23.11249        -0.000000     -1.023782      0.571542
      2.00932    -40.10287     25.18749        -0.000000     -0.159570      0.172488
      0.00000    -51.47992     28.83382        -0.000000     -0.062806     -0.739505
      2.00932    -52.17007     31.94631        -0.000000     -0.169918     -0.642326
      2.00932    -48.46537     29.87131        -0.000000     -0.030582     -0.757575
      0.00000    -47.77522     26.75882        -0.000000     -0.034896     -0.746850
      0.00000    -58.88932     32.98381        -0.000000      0.288833     -0.858444
      0.00000    -40.36582     22.60883        -0.000000     -0.246927     -0.602222
      2.00932    -44.76067     27.79632         0.000000     -0.035755     -0.748296
      0.00000    -44.07052     24.68382         0.000000     -0.026685     -0.763089
      2.00932    -37.35127     23.64633         0.000000     -0.014045     -0.727273
      2.00932    -55.87477     34.02131         0.000000      0.169310     -0.646056
      0.00000    -55.18462     30.90881        -0.000000      0.003699     -0.743739
      2.00932    -41.05597     25.72132         0.000000     -0.063435     -0.730751
      0.00000    -53.21952     29.80816        -0.000000      0.191805      0.571728
      2.00932    -50.20497     30.84566         0.000000      0.272009      0.570240
      2.00932    -42.79557     26.69567        -0.000000      0.204782      0.582545
      0.00000    -49.51482     27.73317        -0.000000      0.198658      0.577768
      0.00000    -56.92422     31.88316        -0.000000      0.463522      0.400171
      0.00000    -45.81012     25.65817        -0.000000      0.195362      0.584472
      2.00932    -39.09087     24.62067         0.000000      0.179484      0.568315
      0.00000    -42.10542     23.58317         0.000000      0.222367      0.569356
      2.00932    -35.38617     22.54568         0.000000      1.166145     -0.013621
      0.00000    -38.40072     21.50818         0.000000      1.410429     -0.246437
      2.00932    -46.50027     28.77066         0.000000      0.189907      0.575266
      2.00932    -53.90967     32.92066        -0.000000      0.269819      0.549583
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     12.434841     22.307467


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -239.18616713 eV

  energy  without entropy=     -239.18067287  energy(sigma->0) =     -239.18342000
 


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


    POTLOK:  cpu time      1.5938: real time      1.6017


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


 writing wavefunctions
     LOOP+:  cpu time  11387.4993: real time  11479.9129
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   482635. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      74769. kBytes
   fftplans  :     103452. kBytes
   grid      :     180741. kBytes
   one-center:         27. kBytes
   wavefun   :      93646. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    11465.490
                            User time (sec):    11222.018
                          System time (sec):      243.472
                         Elapsed time (sec):    11558.830
  
                   Maximum memory used (kb):     1138620.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1365567
                          Major page faults:          123
                 Voluntary context switches:         1263
