 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  21:33:05
 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 = 0.03
   PREC = Accurate
   ISMEAR = -5
   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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 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 =    -5;   SIGMA  =   0.03  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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  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 :     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

 
 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      4.6769: real time      4.7125
 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:
 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      1.6160: real time      1.6247
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     37.3926: real time     37.7317
 BZINTS: Fermi energy:   -5.465357;  120.000000 electrons
         Band energy:-0.158315E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0039
    CHARGE:  cpu time      3.0058: real time      3.0277
    MIXING:  cpu time      0.0520: real time      0.0523
    --------------------------------------------
      LOOP:  cpu time     42.0756: real time     42.4458

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2370940E+03  (-0.2543292E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4990550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.214443     -0.680208 electrons x Angstroem
 Tr[quadrupol]     -1483.336313

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146105 eV
 added-field ion interaction         15.822331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69595E-01    rms(broyden)= 0.69594E-01
  rms(prec ) = 0.78345E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.01596891
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.01209690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10065343
  PAW double counting   =     10800.17908976   -10825.05358598
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.15312484
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09400568 eV

  energy without entropy =     -237.09400568  energy(sigma->0) =     -237.09400568


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




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


    POTLOK:  cpu time      1.6034: real time      1.6119
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     33.7671: real time     34.0444
 BZINTS: Fermi energy:   -5.541757;  120.000000 electrons
         Band energy:-0.158485E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9974: real time      3.0206
    MIXING:  cpu time      0.0518: real time      0.0521
    --------------------------------------------
      LOOP:  cpu time     38.4276: real time     38.7370

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2829180E-01  (-0.5893193E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5212561 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241978     -0.695630 electrons x Angstroem
 Tr[quadrupol]     -1483.864136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152806 eV
 added-field ion interaction         16.181067 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87219E-01    rms(broyden)= 0.87217E-01
  rms(prec ) = 0.99190E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4442
  0.4442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.36800438
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.62751453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02569546
  PAW double counting   =     10795.19029508   -10820.05658959
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.85127823
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12229748 eV

  energy without entropy =     -237.12229748  energy(sigma->0) =     -237.12229748


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




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


    POTLOK:  cpu time      1.5915: real time      1.6015
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     35.3412: real time     35.6340
 BZINTS: Fermi energy:   -5.423032;  120.000000 electrons
         Band energy:-0.158334E+04;  BLOECHL correction:   -0.004267
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0095: real time      3.0281
    MIXING:  cpu time      0.0517: real time      0.0520
    --------------------------------------------
      LOOP:  cpu time     40.0080: real time     40.3297

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.4103228E-02  (-0.4600689E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4982874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.278568     -0.716124 electrons x Angstroem
 Tr[quadrupol]     -1484.250610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161942 eV
 added-field ion interaction         16.657774 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13254E+00    rms(broyden)= 0.13254E+00
  rms(prec ) = 0.14182E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2848
  0.4046  0.1649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.83557515
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.67231912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10726878
  PAW double counting   =     10799.89231095   -10824.76685083
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.34326913
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11819425 eV

  energy without entropy =     -237.11819425  energy(sigma->0) =     -237.11819425


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




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


    POTLOK:  cpu time      1.5918: real time      1.6002
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.1711: real time     34.4836
 BZINTS: Fermi energy:   -5.459499;  120.000000 electrons
         Band energy:-0.158371E+04;  BLOECHL correction:   -0.006173
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0451: real time      3.0643
    MIXING:  cpu time      0.0518: real time      0.0521
    --------------------------------------------
      LOOP:  cpu time     38.8732: real time     39.2136

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1094642E-01  (-0.2953442E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4979236 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281121     -0.717553 electrons x Angstroem
 Tr[quadrupol]     -1484.316982

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162589 eV
 added-field ion interaction         16.691035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76282E-01    rms(broyden)= 0.76282E-01
  rms(prec ) = 0.88598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2747
  0.4534  0.1854  0.1854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.86818901
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.30276452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08613546
  PAW double counting   =     10798.80849793   -10823.68175981
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.71463585
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10724783 eV

  energy without entropy =     -237.10724783  energy(sigma->0) =     -237.10724783


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




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


    POTLOK:  cpu time      1.5916: real time      1.6000
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     37.1076: real time     37.4098
 BZINTS: Fermi energy:   -5.461573;  120.000000 electrons
         Band energy:-0.158377E+04;  BLOECHL correction:   -0.006077
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0147: real time      3.0331
    MIXING:  cpu time      0.0528: real time      0.0531
    --------------------------------------------
      LOOP:  cpu time     41.7801: real time     42.1094

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.5629744E-03  (-0.3460854E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4978306 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282837     -0.718515 electrons x Angstroem
 Tr[quadrupol]     -1484.345782

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163025 eV
 added-field ion interaction         16.713402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74919E-01    rms(broyden)= 0.74919E-01
  rms(prec ) = 0.87383E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3104
  0.4679  0.2853  0.2853  0.2032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.89011940
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.27146081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08430561
  PAW double counting   =     10798.71714990   -10823.59027731
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.76561159
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10668485 eV

  energy without entropy =     -237.10668485  energy(sigma->0) =     -237.10668485


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




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


    POTLOK:  cpu time      1.5902: real time      1.5989
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.6601: real time     34.9344
 BZINTS: Fermi energy:   -5.461685;  120.000000 electrons
         Band energy:-0.158377E+04;  BLOECHL correction:   -0.006072
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      3.0386: real time      3.0569
    MIXING:  cpu time      0.0559: real time      0.0562
    --------------------------------------------
      LOOP:  cpu time     39.3583: real time     39.6600

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.2088080E-04  (-0.1271039E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4978536 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282968     -0.718588 electrons x Angstroem
 Tr[quadrupol]     -1484.348100

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163058 eV
 added-field ion interaction         16.715100 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74865E-01    rms(broyden)= 0.74865E-01
  rms(prec ) = 0.87337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2497
  0.4680  0.2860  0.2860  0.2045  0.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.89178425
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.26962721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08418868
  PAW double counting   =     10798.70798838   -10823.58110040
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.76898763
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10666397 eV

  energy without entropy =     -237.10666397  energy(sigma->0) =     -237.10666397


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




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


    POTLOK:  cpu time      1.5898: real time      1.6002
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     30.6758: real time     30.9416
 BZINTS: Fermi energy:   -5.461745;  120.000000 electrons
         Band energy:-0.158377E+04;  BLOECHL correction:   -0.006061
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      3.0141: real time      3.0322
    MIXING:  cpu time      0.0558: real time      0.0561
    --------------------------------------------
      LOOP:  cpu time     35.3493: real time     35.6441

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.1012345E-04  (-0.1530111E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4978541 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.283015     -0.718614 electrons x Angstroem
 Tr[quadrupol]     -1484.348677

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163070 eV
 added-field ion interaction         16.715713 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74711E-01    rms(broyden)= 0.74711E-01
  rms(prec ) = 0.87194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3587
  0.3995  0.3995  0.4788  0.2698  0.3022  0.3022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.89238551
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.27017449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08416172
  PAW double counting   =     10798.70820455   -10823.58128700
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.76903409
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10665385 eV

  energy without entropy =     -237.10665385  energy(sigma->0) =     -237.10665385


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




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


    POTLOK:  cpu time      1.5895: real time      1.5986
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     35.0962: real time     35.3792
 BZINTS: Fermi energy:   -5.463993;  120.000000 electrons
         Band energy:-0.158382E+04;  BLOECHL correction:   -0.006070
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      3.0334: real time      3.0522
    MIXING:  cpu time      0.0558: real time      0.0561
    --------------------------------------------
      LOOP:  cpu time     39.7888: real time     40.1000

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.6345490E-03  (-0.3962255E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4978901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.284427     -0.719405 electrons x Angstroem
 Tr[quadrupol]     -1484.379568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163429 eV
 added-field ion interaction         16.734107 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74628E-01    rms(broyden)= 0.74628E-01
  rms(prec ) = 0.87160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5227
  1.0401  0.5645  0.5645  0.5178  0.3226  0.3226  0.3270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.91042025
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.23820897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08279682
  PAW double counting   =     10798.58201004   -10823.45552040
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.81660699
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10601930 eV

  energy without entropy =     -237.10601930  energy(sigma->0) =     -237.10601930


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




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


    POTLOK:  cpu time      1.5938: real time      1.6021
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     34.8909: real time     35.1675
 BZINTS: Fermi energy:   -5.432801;  120.000000 electrons
         Band energy:-0.158311E+04;  BLOECHL correction:   -0.004708
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      3.0156: real time      3.0335
    MIXING:  cpu time      0.0570: real time      0.0574
    --------------------------------------------
      LOOP:  cpu time     39.5710: real time     39.8741

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9134388E-02  (-0.5922056E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4976362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262088     -0.706893 electrons x Angstroem
 Tr[quadrupol]     -1483.879402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157794 eV
 added-field ion interaction         16.443069 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74253E-01    rms(broyden)= 0.74253E-01
  rms(prec ) = 0.86262E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4508
  0.5459  0.5459  0.5249  0.3225  0.3225  0.3335  0.6300  0.3808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.62501781
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.68826984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10189229
  PAW double counting   =     10800.56584891   -10825.43616606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.11256675
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11515369 eV

  energy without entropy =     -237.11515369  energy(sigma->0) =     -237.11515369


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




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


    POTLOK:  cpu time      1.5752: real time      1.5833
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     37.1018: real time     37.3984
 BZINTS: Fermi energy:   -5.391306;  120.000000 electrons
         Band energy:-0.158226E+04;  BLOECHL correction:   -0.003923
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      3.0475: real time      3.0679
    MIXING:  cpu time      0.0582: real time      0.0585
    --------------------------------------------
      LOOP:  cpu time     41.7962: real time     42.1215

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1290911E-01  (-0.5360579E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4972041 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.232528     -0.690337 electrons x Angstroem
 Tr[quadrupol]     -1483.197709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150489 eV
 added-field ion interaction         16.057950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93531E-01    rms(broyden)= 0.93531E-01
  rms(prec ) = 0.10395E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6456
  1.2106  1.2106  0.6994  0.6994  0.3394  0.3394  0.4830  0.4144  0.4144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.24720392
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.20252496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12661034
  PAW double counting   =     10802.65389220   -10827.52241933
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.25991492
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12806280 eV

  energy without entropy =     -237.12806280  energy(sigma->0) =     -237.12806280


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




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


    POTLOK:  cpu time      1.5785: real time      1.5865
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.5331: real time     35.8241
 BZINTS: Fermi energy:   -5.391874;  120.000000 electrons
         Band energy:-0.158228E+04;  BLOECHL correction:   -0.003959
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      3.0050: real time      3.0302
    MIXING:  cpu time      0.0638: real time      0.0642
    --------------------------------------------
      LOOP:  cpu time     40.1941: real time     40.5188

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1267938E-03  (-0.2982801E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4974377 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.233858     -0.691082 electrons x Angstroem
 Tr[quadrupol]     -1483.227993

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150814 eV
 added-field ion interaction         16.075274 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94709E-01    rms(broyden)= 0.94709E-01
  rms(prec ) = 0.10501E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  1.4145  1.4145  0.7533  0.7533  0.5011  0.5011  0.3383  0.3383  0.3788  0.1223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.26420247
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.19747715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12602374
  PAW double counting   =     10802.63165799   -10827.49994575
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.28174084
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12818959 eV

  energy without entropy =     -237.12818959  energy(sigma->0) =     -237.12818959


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




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


    POTLOK:  cpu time      1.5747: real time      1.5857
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     38.6589: real time     38.9825
 BZINTS: Fermi energy:   -5.392699;  120.000000 electrons
         Band energy:-0.158230E+04;  BLOECHL correction:   -0.003971
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      3.0412: real time      3.0599
    MIXING:  cpu time      0.0626: real time      0.0629
    --------------------------------------------
      LOOP:  cpu time     43.3511: real time     43.7050

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.2931008E-03  (-0.1415102E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4973798 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.236269     -0.692432 electrons x Angstroem
 Tr[quadrupol]     -1483.289914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151404 eV
 added-field ion interaction         16.106685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96597E-01    rms(broyden)= 0.96597E-01
  rms(prec ) = 0.10668E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8627
  2.1277  2.1277  1.0204  1.0204  0.6738  0.6738  0.5395  0.3328  0.3328  0.3548
  0.2861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.29502336
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.20733096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12607713
  PAW double counting   =     10802.71979507   -10827.58768934
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.30344790
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12848269 eV

  energy without entropy =     -237.12848269  energy(sigma->0) =     -237.12848269


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




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


    POTLOK:  cpu time      1.5984: real time      1.6070
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     33.7401: real time     34.0154
 BZINTS: Fermi energy:   -5.411699;  120.000000 electrons
         Band energy:-0.158270E+04;  BLOECHL correction:   -0.004761
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      3.0174: real time      3.0364
    MIXING:  cpu time      0.0649: real time      0.0653
    --------------------------------------------
      LOOP:  cpu time     38.4345: real time     38.7377

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.5700123E-02  (-0.7374673E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4975633 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253950     -0.702335 electrons x Angstroem
 Tr[quadrupol]     -1483.786759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155766 eV
 added-field ion interaction         16.337042 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93961E-01    rms(broyden)= 0.93961E-01
  rms(prec ) = 0.10406E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0000
  2.9530  2.9530  1.0842  1.0842  0.7372  0.7372  0.6347  0.5216  0.3334  0.3334
  0.3602  0.2681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.52101889
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.02678923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11821619
  PAW double counting   =     10802.18429172   -10827.05294372
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.69566637
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12278257 eV

  energy without entropy =     -237.12278257  energy(sigma->0) =     -237.12278257


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




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


    POTLOK:  cpu time      1.5910: real time      1.5994
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.5481: real time     35.8322
 BZINTS: Fermi energy:   -5.451255;  120.000000 electrons
         Band energy:-0.158339E+04;  BLOECHL correction:   -0.007153
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      3.0302: real time      3.0524
    MIXING:  cpu time      0.0661: real time      0.0666
    --------------------------------------------
      LOOP:  cpu time     40.2493: real time     40.5644

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1193980E-01  (-0.3732199E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4995001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290335     -0.722714 electrons x Angstroem
 Tr[quadrupol]     -1484.981308

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164936 eV
 added-field ion interaction         16.811084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13600E+00    rms(broyden)= 0.13600E+00
  rms(prec ) = 0.14345E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9988
  3.3022  3.3022  1.0717  1.0717  0.7422  0.7422  0.5611  0.5611  0.3333  0.3333
  0.3671  0.2980  0.2980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.98589003
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.77188508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10943686
  PAW double counting   =     10802.28931350   -10827.15844504
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.39424299
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11084277 eV

  energy without entropy =     -237.11084277  energy(sigma->0) =     -237.11084277


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




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


    POTLOK:  cpu time      1.5878: real time      1.5980
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     38.8821: real time     39.1885
 BZINTS: Fermi energy:   -5.468130;  120.000000 electrons
         Band energy:-0.158346E+04;  BLOECHL correction:   -0.008466
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      3.0115: real time      3.0332
    MIXING:  cpu time      0.0697: real time      0.0702
    --------------------------------------------
      LOOP:  cpu time     43.5647: real time     43.9035

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4672017E-02  (-0.7641232E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4981424 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.291729     -0.723495 electrons x Angstroem
 Tr[quadrupol]     -1485.196138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165293 eV
 added-field ion interaction         16.829247 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90326E-01    rms(broyden)= 0.90325E-01
  rms(prec ) = 0.99215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0707
  3.9304  3.9304  1.1088  1.1088  0.8099  0.8099  0.5960  0.5960  0.5077  0.3331
  0.3331  0.3573  0.2749  0.2931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.00369730
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.71442711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10825364
  PAW double counting   =     10802.82250296   -10827.69197709
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.46331040
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10617076 eV

  energy without entropy =     -237.10617076  energy(sigma->0) =     -237.10617076


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




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


    POTLOK:  cpu time      1.5922: real time      1.6027
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.8883: real time     35.1675
 BZINTS: Fermi energy:   -5.507668;  120.000000 electrons
         Band energy:-0.158392E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0042: real time      0.0043
    CHARGE:  cpu time      2.9802: real time      2.9988
    MIXING:  cpu time      0.0725: real time      0.0729
    --------------------------------------------
      LOOP:  cpu time     39.5421: real time     39.8509

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1610294E-01  (-0.7506483E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5086787 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313219     -0.735532 electrons x Angstroem
 Tr[quadrupol]     -1486.160780

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170838 eV
 added-field ion interaction         17.109224 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65761E-01    rms(broyden)= 0.65760E-01
  rms(prec ) = 0.67084E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0364
  3.8857  3.8857  1.1205  1.1205  0.8584  0.8584  0.6576  0.6576  0.3995  0.3995
  0.3322  0.3322  0.3820  0.3820  0.2749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.27812866
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.51093069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10280541
  PAW double counting   =     10803.12700214   -10827.99872507
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.91743820
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09006782 eV

  energy without entropy =     -237.09006782  energy(sigma->0) =     -237.09006782


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




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


    POTLOK:  cpu time      1.5932: real time      1.6016
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     37.2980: real time     37.6311
 BZINTS: Fermi energy:   -5.484319;  120.000000 electrons
         Band energy:-0.158387E+04;  BLOECHL correction:   -0.006099
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0200: real time      3.0372
    MIXING:  cpu time      0.0756: real time      0.0760
    --------------------------------------------
      LOOP:  cpu time     42.0001: real time     42.3591

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1600087E-01  (-0.1431268E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4742087 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.337030     -0.748868 electrons x Angstroem
 Tr[quadrupol]     -1486.513842

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177090 eV
 added-field ion interaction         17.419446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12811E+00    rms(broyden)= 0.12811E+00
  rms(prec ) = 0.16271E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0360
  4.3339  4.3339  1.1330  1.1330  0.8752  0.8752  0.6575  0.6575  0.4449  0.3734
  0.3734  0.3326  0.3326  0.3628  0.2732  0.0833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.58209905
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.87475989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10462687
  PAW double counting   =     10802.85954356   -10827.73359736
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.87307086
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10606868 eV

  energy without entropy =     -237.10606868  energy(sigma->0) =     -237.10606868


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




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


    POTLOK:  cpu time      1.5918: real time      1.6005
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     36.8745: real time     37.1718
 BZINTS: Fermi energy:   -5.502006;  120.000000 electrons
         Band energy:-0.158364E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9792: real time      3.0017
    MIXING:  cpu time      0.0778: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time     41.5313: real time     41.8602

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1234466E-01  (-0.9152061E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5203395 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.269324     -0.710946 electrons x Angstroem
 Tr[quadrupol]     -1485.137484

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159609 eV
 added-field ion interaction         16.537340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71734E-01    rms(broyden)= 0.71732E-01
  rms(prec ) = 0.85226E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0167
  4.3959  4.3959  1.1460  1.1460  0.9178  0.9178  0.6740  0.6740  0.4237  0.4237
  0.3332  0.3332  0.4403  0.3788  0.3135  0.2750  0.0954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.71747440
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.22422387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09683095
  PAW double counting   =     10801.88528919   -10826.75840704
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.63977760
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09372402 eV

  energy without entropy =     -237.09372402  energy(sigma->0) =     -237.09372402


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




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


    POTLOK:  cpu time      1.5891: real time      1.5977
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     37.5642: real time     37.8584
 BZINTS: Fermi energy:   -5.475904;  120.000000 electrons
         Band energy:-0.158355E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      3.1065: real time      3.1298
    MIXING:  cpu time      0.0812: real time      0.0829
    --------------------------------------------
      LOOP:  cpu time     42.3495: real time     42.6773

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.3993153E-02  (-0.5551266E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5095804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.266346     -0.709278 electrons x Angstroem
 Tr[quadrupol]     -1484.851850

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158861 eV
 added-field ion interaction         16.498542 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28565E-01    rms(broyden)= 0.28564E-01
  rms(prec ) = 0.30546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0024
  4.4394  4.4394  1.1425  1.1425  0.8807  0.8807  0.5414  0.5414  0.6210  0.6210
  0.6330  0.3330  0.3330  0.3860  0.3860  0.3551  0.2735  0.0935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.67942459
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.26679349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09653748
  PAW double counting   =     10801.40137484   -10826.27775576
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.55160848
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08973087 eV

  energy without entropy =     -237.08973087  energy(sigma->0) =     -237.08973087


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




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


    POTLOK:  cpu time      1.5918: real time      1.6083
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.4495: real time     34.7308
 BZINTS: Fermi energy:   -5.477281;  120.000000 electrons
         Band energy:-0.158360E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      2.9839: real time      3.0083
    MIXING:  cpu time      0.0840: real time      0.0847
    --------------------------------------------
      LOOP:  cpu time     39.1181: real time     39.4411

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4189614E-03  (-0.2876367E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4989597 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.275024     -0.714139 electrons x Angstroem
 Tr[quadrupol]     -1485.100709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161045 eV
 added-field ion interaction         16.611604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66944E-01    rms(broyden)= 0.66943E-01
  rms(prec ) = 0.75389E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0223
  4.5495  4.5495  1.6510  1.1372  1.1372  0.8123  0.8123  0.5959  0.5959  0.4408
  0.4408  0.4687  0.4687  0.3332  0.3332  0.3743  0.3557  0.2738  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.79030187
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.33209500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09612922
  PAW double counting   =     10801.43376365   -10826.30964828
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.59685332
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08931191 eV

  energy without entropy =     -237.08931191  energy(sigma->0) =     -237.08931191


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




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


    POTLOK:  cpu time      1.5887: real time      1.6008
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.9888: real time     36.2935
 BZINTS: Fermi energy:   -5.483338;  120.000000 electrons
         Band energy:-0.158364E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9585: real time      2.9798
    MIXING:  cpu time      0.0898: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time     40.6344: real time     40.9735

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7203473E-03  (-0.1472400E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5094603 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281207     -0.717602 electrons x Angstroem
 Tr[quadrupol]     -1485.335458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162611 eV
 added-field ion interaction         16.692157 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25588E-01    rms(broyden)= 0.25587E-01
  rms(prec ) = 0.27734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9722
  4.5513  4.5513  1.1384  1.1384  1.3603  0.7757  0.7757  0.7010  0.7010  0.5232
  0.5232  0.3970  0.3970  0.3333  0.3333  0.3670  0.3333  0.2748  0.1757  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.86928832
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.36310770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09630683
  PAW double counting   =     10801.55665187   -10826.43234224
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.64447858
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08859156 eV

  energy without entropy =     -237.08859156  energy(sigma->0) =     -237.08859156


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




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


    POTLOK:  cpu time      1.5904: real time      1.6000
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     34.2451: real time     34.5026
 BZINTS: Fermi energy:   -5.484889;  120.000000 electrons
         Band energy:-0.158368E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9815: real time      3.0008
    MIXING:  cpu time      0.0917: real time      0.0928
    --------------------------------------------
      LOOP:  cpu time     38.9172: real time     39.2047

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.7691395E-05  (-0.4257820E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5094378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282495     -0.718323 electrons x Angstroem
 Tr[quadrupol]     -1485.380524

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162938 eV
 added-field ion interaction         16.708944 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25510E-01    rms(broyden)= 0.25510E-01
  rms(prec ) = 0.27670E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0284
  4.5484  4.5484  1.8159  1.1493  1.1493  1.0768  1.0768  0.8520  0.8520  0.5570
  0.5570  0.4322  0.4322  0.3332  0.3332  0.3732  0.3732  0.4047  0.3650  0.2734
  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.88574846
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.34638795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09541662
  PAW double counting   =     10801.23636488   -10826.11163998
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.67717585
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08858387 eV

  energy without entropy =     -237.08858387  energy(sigma->0) =     -237.08858387


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




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


    POTLOK:  cpu time      1.5900: real time      1.6006
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     35.7869: real time     36.0885
 BZINTS: Fermi energy:   -5.471671;  120.000000 electrons
         Band energy:-0.158359E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      2.9629: real time      2.9835
    MIXING:  cpu time      0.0960: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time     40.4448: real time     40.7781

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3756677E-02  (-0.4086907E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4931962 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282992     -0.718602 electrons x Angstroem
 Tr[quadrupol]     -1485.286114

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163065 eV
 added-field ion interaction         16.715417 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93455E-01    rms(broyden)= 0.93454E-01
  rms(prec ) = 0.10795E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0168
  4.6322  4.6322  1.8741  1.1492  1.1492  1.1334  1.1334  0.8596  0.8596  0.4508
  0.4508  0.5220  0.5220  0.4458  0.4458  0.3333  0.3333  0.3561  0.3599  0.3599
  0.2734  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.89209544
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.44186141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09503737
  PAW double counting   =     10800.31965647   -10825.19348254
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.59287582
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09234055 eV

  energy without entropy =     -237.09234055  energy(sigma->0) =     -237.09234055


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




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


    POTLOK:  cpu time      1.5927: real time      1.6013
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     38.0277: real time     38.3183
 BZINTS: Fermi energy:   -5.470528;  120.000000 electrons
         Band energy:-0.158360E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9829: real time      3.0040
    MIXING:  cpu time      0.1001: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time     42.7117: real time     43.0326

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.6429713E-03  (-0.1058621E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4932068 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.286576     -0.720609 electrons x Angstroem
 Tr[quadrupol]     -1485.385278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163977 eV
 added-field ion interaction         16.762113 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92576E-01    rms(broyden)= 0.92575E-01
  rms(prec ) = 0.10714E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0068
  4.6561  4.6561  1.6622  1.6622  1.1485  1.1485  0.8781  0.8781  0.8718  0.5540
  0.5540  0.5731  0.5731  0.3948  0.3948  0.3332  0.3332  0.4021  0.2734  0.3653
  0.3749  0.3749  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.93787850
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.47741624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09512105
  PAW double counting   =     10800.31108381   -10825.18477451
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.60396608
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09298352 eV

  energy without entropy =     -237.09298352  energy(sigma->0) =     -237.09298352


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




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


    POTLOK:  cpu time      1.5921: real time      1.6024
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     34.8935: real time     35.2007
 BZINTS: Fermi energy:   -5.471196;  120.000000 electrons
         Band energy:-0.158363E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9781: real time      2.9957
    MIXING:  cpu time      0.1038: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     39.5760: real time     39.9117

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.5160600E-03  (-0.5046865E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4931118 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288430     -0.721648 electrons x Angstroem
 Tr[quadrupol]     -1485.437839

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164450 eV
 added-field ion interaction         16.786272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92183E-01    rms(broyden)= 0.92183E-01
  rms(prec ) = 0.10679E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0170
  4.6697  4.6697  1.7501  1.7501  1.1495  1.1495  0.8384  0.8384  0.8596  0.8596
  0.8524  0.4249  0.4249  0.5563  0.5563  0.3332  0.3332  0.4625  0.4625  0.3700
  0.3700  0.3598  0.2734  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.96156516
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.47866430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09479562
  PAW double counting   =     10800.12685670   -10825.00041780
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.62672491
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09349958 eV

  energy without entropy =     -237.09349958  energy(sigma->0) =     -237.09349958


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




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


    POTLOK:  cpu time      1.5976: real time      1.6066
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     34.4743: real time     34.7415
 BZINTS: Fermi energy:   -5.471861;  120.000000 electrons
         Band energy:-0.158365E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      2.9824: real time      3.0000
    MIXING:  cpu time      0.1099: real time      0.1104
    --------------------------------------------
      LOOP:  cpu time     39.1725: real time     39.4670

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3688617E-03  (-0.1724832E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4930667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290664     -0.722899 electrons x Angstroem
 Tr[quadrupol]     -1485.506937

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165021 eV
 added-field ion interaction         16.815369 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91576E-01    rms(broyden)= 0.91576E-01
  rms(prec ) = 0.10625E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0739
  4.7627  4.7627  1.7554  1.7554  1.5391  1.5391  1.1501  1.1501  0.8404  0.8404
  0.7860  0.7102  0.7102  0.5643  0.5643  0.4236  0.4236  0.3332  0.3332  0.4282
  0.3730  0.3730  0.3613  0.2734  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.99009159
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.48637937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09462764
  PAW double counting   =     10800.04082379   -10824.91417041
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.64795162
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09386844 eV

  energy without entropy =     -237.09386844  energy(sigma->0) =     -237.09386844


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




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


    POTLOK:  cpu time      1.5984: real time      1.6068
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     36.2063: real time     36.5234
 BZINTS: Fermi energy:   -5.466280;  120.000000 electrons
         Band energy:-0.158370E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      2.9673: real time      2.9862
    MIXING:  cpu time      0.1132: real time      0.1139
    --------------------------------------------
      LOOP:  cpu time     40.8940: real time     41.2391

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1362661E-02  (-0.6467900E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4940445 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.296492     -0.726163 electrons x Angstroem
 Tr[quadrupol]     -1485.686971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166514 eV
 added-field ion interaction         16.891295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73413E-01    rms(broyden)= 0.73412E-01
  rms(prec ) = 0.90652E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0478
  4.7819  4.7819  1.8527  1.8527  1.5569  1.5569  1.1505  1.1505  0.8417  0.8417
  0.6927  0.6927  0.6942  0.5637  0.5637  0.4227  0.4227  0.3332  0.3332  0.4261
  0.3734  0.3734  0.3616  0.2734  0.2560  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.06452392
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.50978839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09465737
  PAW double counting   =     10799.89767209   -10824.77076661
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.70061943
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09523110 eV

  energy without entropy =     -237.09523110  energy(sigma->0) =     -237.09523110


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




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


    POTLOK:  cpu time      1.5939: real time      1.6035
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.7899: real time     34.0747
 BZINTS: Fermi energy:   -5.467562;  120.000000 electrons
         Band energy:-0.158368E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      2.9853: real time      3.0047
    MIXING:  cpu time      0.1246: real time      0.1253
    --------------------------------------------
      LOOP:  cpu time     38.5029: real time     38.8174

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.3999604E-03  (-0.1931839E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4929749 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.294023     -0.724780 electrons x Angstroem
 Tr[quadrupol]     -1485.622440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165881 eV
 added-field ion interaction         16.859132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90151E-01    rms(broyden)= 0.90151E-01
  rms(prec ) = 0.10499E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0751
  4.8135  4.8135  2.2171  2.2171  1.7580  1.7580  1.1493  1.1493  0.8488  0.8488
  0.7468  0.7468  0.6471  0.5695  0.5695  0.4224  0.4224  0.3332  0.3332  0.4506
  0.4506  0.3721  0.3721  0.3603  0.2734  0.2908  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.03299410
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.49835796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09454016
  PAW double counting   =     10799.90121184   -10824.77442177
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.67988746
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09483114 eV

  energy without entropy =     -237.09483114  energy(sigma->0) =     -237.09483114


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




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


    POTLOK:  cpu time      1.5993: real time      1.6076
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.6518: real time     32.9096
 BZINTS: Fermi energy:   -5.465325;  120.000000 electrons
         Band energy:-0.158372E+04;  BLOECHL correction:   -0.000495
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      3.0173: real time      3.0350
    MIXING:  cpu time      0.1229: real time      0.1239
    --------------------------------------------
      LOOP:  cpu time     37.4039: real time     37.6888

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1184800E-02  (-0.2635090E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4941957 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.298355     -0.727206 electrons x Angstroem
 Tr[quadrupol]     -1485.772405

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166993 eV
 added-field ion interaction         16.915568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71580E-01    rms(broyden)= 0.71580E-01
  rms(prec ) = 0.88706E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1165
  4.8765  4.8765  2.5831  2.5831  1.9666  1.9666  1.1488  1.1488  0.8969  0.8969
  0.7692  0.7692  0.6804  0.6760  0.6760  0.5649  0.5649  0.4233  0.4233  0.3332
  0.3332  0.4305  0.3729  0.3729  0.3612  0.2734  0.0940  0.2008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08831803
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.51466936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09462043
  PAW double counting   =     10799.87094670   -10824.74387560
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.72044609
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09601594 eV

  energy without entropy =     -237.09601594  energy(sigma->0) =     -237.09601594


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




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


    POTLOK:  cpu time      1.5966: real time      1.6047
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.3500: real time     33.6107
 BZINTS: Fermi energy:   -5.465956;  120.000000 electrons
         Band energy:-0.158372E+04;  BLOECHL correction:   -0.000460
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      3.0388: real time      3.0565
    MIXING:  cpu time      0.1287: real time      0.1294
    --------------------------------------------
      LOOP:  cpu time     38.1269: real time     38.4141

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1928939E-03  (-0.1130323E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4942064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.298058     -0.727040 electrons x Angstroem
 Tr[quadrupol]     -1485.785490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166917 eV
 added-field ion interaction         16.911702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71703E-01    rms(broyden)= 0.71703E-01
  rms(prec ) = 0.88841E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0904
  4.8743  4.8743  2.6576  2.6576  1.9578  1.9578  1.1487  1.1487  0.9048  0.9048
  0.7778  0.7778  0.6813  0.6813  0.6861  0.5650  0.5650  0.4233  0.4233  0.3332
  0.3332  0.4302  0.3729  0.3729  0.3612  0.2734  0.0940  0.1919  0.1919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08452848
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.50796231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09435468
  PAW double counting   =     10799.82677786   -10824.69971686
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.72289483
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09582305 eV

  energy without entropy =     -237.09582305  energy(sigma->0) =     -237.09582305


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




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


    POTLOK:  cpu time      1.5975: real time      1.6059
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     32.4342: real time     32.6938
 BZINTS: Fermi energy:   -5.467590;  120.000000 electrons
         Band energy:-0.158374E+04;  BLOECHL correction:   -0.000358
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      3.0111: real time      3.0290
    MIXING:  cpu time      0.1334: real time      0.1340
    --------------------------------------------
      LOOP:  cpu time     37.1890: real time     37.4756

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.6617552E-03  (-0.1437104E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4941977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.298690     -0.727394 electrons x Angstroem
 Tr[quadrupol]     -1485.851850

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167079 eV
 added-field ion interaction         16.919941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71965E-01    rms(broyden)= 0.71965E-01
  rms(prec ) = 0.89129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1708
  4.7030  4.7030  3.4787  3.4787  2.1114  2.1114  1.1488  1.1488  1.1139  1.1139
  0.8258  0.8258  0.7907  0.7907  0.6793  0.6691  0.6691  0.5660  0.5660  0.4231
  0.4231  0.3332  0.3332  0.4314  0.3728  0.3728  0.3611  0.2734  0.0940  0.2124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.09260408
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.50146979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09409932
  PAW double counting   =     10799.86336716   -10824.73645049
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.73640152
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09516129 eV

  energy without entropy =     -237.09516129  energy(sigma->0) =     -237.09516129


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




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


    POTLOK:  cpu time      1.5971: real time      1.6058
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     29.9974: real time     30.2301
 BZINTS: Fermi energy:   -5.465442;  120.000000 electrons
         Band energy:-0.158371E+04;  BLOECHL correction:   -0.000037
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      3.0415: real time      3.0623
    MIXING:  cpu time      0.1400: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time     34.7879: real time     35.0510

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.3943093E-03  (-0.1980363E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4940756 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.296491     -0.726163 electrons x Angstroem
 Tr[quadrupol]     -1485.721863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166514 eV
 added-field ion interaction         16.891292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72749E-01    rms(broyden)= 0.72749E-01
  rms(prec ) = 0.90074E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1444
  4.6695  4.6695  3.5110  3.5110  2.1452  2.1452  1.1489  1.1489  1.1480  1.1480
  0.8295  0.8295  0.7975  0.7975  0.6747  0.6649  0.6649  0.5661  0.5661  0.4231
  0.4231  0.3332  0.3332  0.4313  0.3728  0.3728  0.3611  0.2734  0.0940  0.2112
  0.2112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.06452100
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.50238630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09446689
  PAW double counting   =     10799.81425655   -10824.68723865
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.70826504
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09555560 eV

  energy without entropy =     -237.09555560  energy(sigma->0) =     -237.09555560


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




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


    POTLOK:  cpu time      1.5947: real time      1.6041
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     34.3871: real time     34.7020
 BZINTS: Fermi energy:   -5.462655;  120.000000 electrons
         Band energy:-0.158365E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      2.9683: real time      2.9870
    MIXING:  cpu time      0.1451: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time     39.1044: real time     39.4480

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.7920298E-03  (-0.2336670E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4940302 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.292252     -0.723788 electrons x Angstroem
 Tr[quadrupol]     -1485.520343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165427 eV
 added-field ion interaction         16.836067 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72854E-01    rms(broyden)= 0.72854E-01
  rms(prec ) = 0.90259E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1505
  4.7330  4.7330  3.5142  3.5142  2.0643  2.0643  1.1489  1.1489  1.0110  1.1405
  1.1405  0.8228  0.8228  0.8359  0.8359  0.6836  0.6836  0.6894  0.5662  0.5662
  0.4231  0.4231  0.3332  0.3332  0.3728  0.3728  0.2734  0.3611  0.4320  0.4647
  0.0940  0.2129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01038264
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.50675902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09552527
  PAW double counting   =     10799.80164566   -10824.67442903
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.65180310
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09634763 eV

  energy without entropy =     -237.09634763  energy(sigma->0) =     -237.09634763


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




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


    POTLOK:  cpu time      1.5919: real time      1.5999
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.3868: real time     36.7247
 BZINTS: Fermi energy:   -5.456629;  120.000000 electrons
         Band energy:-0.158344E+04;  BLOECHL correction:   -0.000186
       DOS:  cpu time      0.0078: real time      0.0079
    CHARGE:  cpu time      3.0285: real time      3.0551
    MIXING:  cpu time      0.1513: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time     41.1711: real time     41.5451

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1693786E-02  (-0.3017149E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4940392 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.275231     -0.714255 electrons x Angstroem
 Tr[quadrupol]     -1484.785581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161098 eV
 added-field ion interaction         16.614306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71925E-01    rms(broyden)= 0.71925E-01
  rms(prec ) = 0.89518E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2171
  4.8051  4.8051  3.6072  3.6072  3.1035  1.9458  1.9458  1.1490  1.1490  1.2627
  1.2627  0.8833  0.8833  0.8146  0.8146  0.6947  0.6947  0.6709  0.6505  0.6505
  0.5663  0.5663  0.4231  0.4231  0.3332  0.3332  0.4315  0.3728  0.3728  0.3611
  0.2734  0.0940  0.2128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.79295062
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.50949753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09979260
  PAW double counting   =     10799.97395162   -10824.84637698
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.43795169
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09804142 eV

  energy without entropy =     -237.09804142  energy(sigma->0) =     -237.09804142


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




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


    POTLOK:  cpu time      1.5898: real time      1.6012
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     37.5058: real time     37.8364
 BZINTS: Fermi energy:   -5.457809;  120.000000 electrons
         Band energy:-0.158329E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0045: real time      0.0046
    CHARGE:  cpu time      2.9640: real time      2.9831
    MIXING:  cpu time      0.1551: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time     42.2244: real time     42.5865

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1317965E-02  (-0.1541371E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4941111 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260317     -0.705901 electrons x Angstroem
 Tr[quadrupol]     -1484.226577

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157352 eV
 added-field ion interaction         16.419992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72131E-01    rms(broyden)= 0.72131E-01
  rms(prec ) = 0.89930E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2292
  4.7941  4.7941  3.8393  3.6669  3.6669  1.9455  1.9455  1.1491  1.1491  1.3445
  1.3445  0.8939  0.8939  0.8033  0.8033  0.7349  0.7349  0.4231  0.4231  0.5659
  0.5659  0.6655  0.6655  0.6731  0.3332  0.3332  0.3728  0.3728  0.2734  0.3611
  0.5224  0.4316  0.0940  0.2128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.60238343
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.46954542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10239129
  PAW double counting   =     10800.19458829   -10825.06730062
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.28833036
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09672345 eV

  energy without entropy =     -237.09672345  energy(sigma->0) =     -237.09672345


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




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


    POTLOK:  cpu time      1.5873: real time      1.5957
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     30.8929: real time     31.1411
 BZINTS: Fermi energy:   -5.457618;  120.000000 electrons
         Band energy:-0.158329E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9867: real time      3.0051
    MIXING:  cpu time      0.1635: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time     35.6389: real time     35.9149

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.7015629E-04  (-0.7682089E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4940955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260456     -0.705979 electrons x Angstroem
 Tr[quadrupol]     -1484.231396

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157386 eV
 added-field ion interaction         16.421810 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72115E-01    rms(broyden)= 0.72115E-01
  rms(prec ) = 0.89917E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2070
  4.7925  4.7925  4.0641  3.6636  3.6636  1.9092  1.9092  1.1491  1.1491  1.3817
  1.3817  0.9031  0.9031  0.8029  0.8029  0.7524  0.7524  0.6841  0.6841  0.6816
  0.5659  0.5659  0.4231  0.4231  0.5351  0.3332  0.3332  0.4316  0.3728  0.3728
  0.3611  0.2734  0.0940  0.1252  0.2128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.60416605
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.47032106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10236667
  PAW double counting   =     10800.19024415   -10825.06294866
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.28939072
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09679361 eV

  energy without entropy =     -237.09679361  energy(sigma->0) =     -237.09679361


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




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


    POTLOK:  cpu time      1.5885: real time      1.5969
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     28.4509: real time     28.6738
 BZINTS: Fermi energy:   -5.457978;  120.000000 electrons
         Band energy:-0.158329E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      2.9598: real time      2.9781
    MIXING:  cpu time      0.1685: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time     33.1769: real time     33.4272

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.2175186E-03  (-0.1492980E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4940999 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260218     -0.705846 electrons x Angstroem
 Tr[quadrupol]     -1484.221524

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157327 eV
 added-field ion interaction         16.418701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72121E-01    rms(broyden)= 0.72121E-01
  rms(prec ) = 0.89915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1931
  4.8492  4.8492  3.5811  3.5811  2.3235  2.3235  1.8752  1.8752  1.1490  1.1490
  1.3594  1.3594  0.9157  0.9157  0.8080  0.8080  0.7672  0.7672  0.6955  0.6955
  0.6918  0.5661  0.5661  0.4231  0.4231  0.5737  0.3332  0.3332  0.4316  0.3728
  0.3728  0.3611  0.0940  0.2734  0.2128  0.2732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.60111747
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.46733577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10231321
  PAW double counting   =     10800.21009836   -10825.08285789
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.28900141
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09657609 eV

  energy without entropy =     -237.09657609  energy(sigma->0) =     -237.09657609


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




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


    POTLOK:  cpu time      1.5897: real time      1.6003
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.9909: real time     34.2577
 BZINTS: Fermi energy:   -5.463295;  120.000000 electrons
         Band energy:-0.158329E+04;  BLOECHL correction:   -0.000168
       DOS:  cpu time      0.0078: real time      0.0079
    CHARGE:  cpu time      3.0386: real time      3.0585
    MIXING:  cpu time      0.1760: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time     38.8077: real time     39.1060

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.2200435E-02  (-0.3789737E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4942545 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256535     -0.703783 electrons x Angstroem
 Tr[quadrupol]     -1484.106734

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156409 eV
 added-field ion interaction         16.370719 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71706E-01    rms(broyden)= 0.71706E-01
  rms(prec ) = 0.89370E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1544
  4.8440  4.8440  3.5805  3.5805  2.1598  2.1598  1.8730  1.8730  1.1490  1.1490
  1.3578  1.3578  0.9149  0.9149  0.8081  0.8081  0.7668  0.7668  0.6957  0.6957
  0.6934  0.5661  0.5661  0.4231  0.4231  0.5750  0.3332  0.3332  0.4316  0.3728
  0.3728  0.3611  0.1043  0.2734  0.0940  0.2128  0.2786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.55405296
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.41931250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10219204
  PAW double counting   =     10800.33749808   -10825.21060069
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.28729549
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09437566 eV

  energy without entropy =     -237.09437566  energy(sigma->0) =     -237.09437566


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




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


    POTLOK:  cpu time      1.5881: real time      1.5968
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     35.5045: real time     35.8207
 BZINTS: Fermi energy:   -5.465740;  120.000000 electrons
         Band energy:-0.158324E+04;  BLOECHL correction:   -0.003091
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      3.0190: real time      3.0394
    MIXING:  cpu time      0.1824: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time     40.3075: real time     40.6539

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1190617E-02  (-0.1926279E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4984581 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249232     -0.699693 electrons x Angstroem
 Tr[quadrupol]     -1483.779020

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154596 eV
 added-field ion interaction         16.275578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65446E-01    rms(broyden)= 0.65445E-01
  rms(prec ) = 0.79060E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1959
  4.8566  4.8566  3.7422  3.6410  3.6410  1.9155  1.9155  1.4141  1.4141  1.1490
  1.1490  1.3156  1.3156  0.9179  0.9179  0.8084  0.8084  0.7887  0.7887  0.6949
  0.6949  0.6758  0.5661  0.5661  0.4231  0.4231  0.5770  0.3332  0.3332  0.4316
  0.3728  0.3728  0.0940  0.2734  0.3611  0.2128  0.3403  0.3403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.46072514
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.37708354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10327884
  PAW double counting   =     10800.45608323   -10825.32942658
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.23823330
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09556627 eV

  energy without entropy =     -237.09556627  energy(sigma->0) =     -237.09556627


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




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


    POTLOK:  cpu time      1.5880: real time      1.5979
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.2702: real time     34.5350
 BZINTS: Fermi energy:   -5.470140;  120.000000 electrons
         Band energy:-0.158317E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9952: real time      3.0134
    MIXING:  cpu time      0.1936: real time      0.1946
    --------------------------------------------
      LOOP:  cpu time     39.0553: real time     39.3492

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.3973753E-02  (-0.1046332E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4985981 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.240028     -0.694538 electrons x Angstroem
 Tr[quadrupol]     -1483.525071

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152326 eV
 added-field ion interaction         16.155665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61159E-01    rms(broyden)= 0.61158E-01
  rms(prec ) = 0.70616E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3437
  9.0517  4.7303  4.7303  3.6428  3.6428  2.0257  2.0257  1.9129  1.9129  1.1491
  1.1491  1.3186  1.3186  0.9346  0.9346  0.8111  0.8111  0.8332  0.8332  0.7184
  0.7184  0.4231  0.4231  0.5661  0.5661  0.6666  0.3332  0.3332  0.5408  0.5408
  0.3728  0.3728  0.4315  0.3611  0.2734  0.0940  0.3840  0.2128  0.3037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.34308109
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.32255072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10359343
  PAW double counting   =     10800.63993277   -10825.51409256
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.17064648
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09159252 eV

  energy without entropy =     -237.09159252  energy(sigma->0) =     -237.09159252


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




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


    POTLOK:  cpu time      1.5890: real time      1.5986
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.3052: real time     33.5719
 BZINTS: Fermi energy:   -5.469088;  120.000000 electrons
         Band energy:-0.158311E+04;  BLOECHL correction:   -0.000765
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0102: real time      3.0272
    MIXING:  cpu time      0.1984: real time      0.1994
    --------------------------------------------
      LOOP:  cpu time     38.1159: real time     38.4103

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.7168436E-03  (-0.2527770E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4987892 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.237000     -0.692841 electrons x Angstroem
 Tr[quadrupol]     -1483.252339

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151583 eV
 added-field ion interaction         16.116209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58691E-01    rms(broyden)= 0.58691E-01
  rms(prec ) = 0.67932E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2663
  6.4781  4.8146  4.8146  3.5497  3.5497  1.5207  1.8804  1.8804  1.6719  1.6719
  1.1491  1.1491  1.3284  1.3284  0.9260  0.9260  0.8120  0.8120  0.8371  0.8371
  0.7187  0.7187  0.4231  0.4231  0.5661  0.5661  0.6591  0.5906  0.5906  0.3332
  0.3332  0.4316  0.3728  0.3728  0.2734  0.0940  0.3611  0.3635  0.2128  0.3124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.30436845
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.34408287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10461664
  PAW double counting   =     10800.73509657   -10825.60912538
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.11227271
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09230936 eV

  energy without entropy =     -237.09230936  energy(sigma->0) =     -237.09230936


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




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


    POTLOK:  cpu time      1.5918: real time      1.5995
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     36.6819: real time     36.9658
 BZINTS: Fermi energy:   -5.466124;  120.000000 electrons
         Band energy:-0.158305E+04;  BLOECHL correction:   -0.003012
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0425: real time      3.0731
    MIXING:  cpu time      0.2043: real time      0.2058
    --------------------------------------------
      LOOP:  cpu time     41.5344: real time     41.8581

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2665299E-02  (-0.8294862E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5016742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.232875     -0.690531 electrons x Angstroem
 Tr[quadrupol]     -1483.004388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150574 eV
 added-field ion interaction         16.062466 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42721E-01    rms(broyden)= 0.42719E-01
  rms(prec ) = 0.52495E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3177
  9.2592  4.7344  4.7344  3.4716  3.4716  2.0720  2.0720  1.9046  1.9046  1.1490
  1.1490  1.3692  1.3692  0.9175  0.9175  0.7442  0.7442  0.8118  0.8118  0.8350
  0.8350  0.7181  0.7181  0.4231  0.4231  0.5660  0.5660  0.6632  0.5954  0.5954
  0.3332  0.3332  0.4316  0.3728  0.3728  0.2734  0.3611  0.0940  0.3786  0.2128
  0.3142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.25163466
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.35327283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10601600
  PAW double counting   =     10800.68134256   -10825.55501283
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.05477218
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09497466 eV

  energy without entropy =     -237.09497466  energy(sigma->0) =     -237.09497466


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




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


    POTLOK:  cpu time      1.5965: real time      1.6100
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     34.0048: real time     34.2736
 BZINTS: Fermi energy:   -5.467653;  120.000000 electrons
         Band energy:-0.158303E+04;  BLOECHL correction:   -0.002133
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0101: real time      3.0319
    MIXING:  cpu time      0.2111: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time     38.8370: real time     39.1429

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.1061046E-02  (-0.5473665E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4992676 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.229128     -0.688432 electrons x Angstroem
 Tr[quadrupol]     -1482.849797

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149660 eV
 added-field ion interaction         16.013649 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55571E-01    rms(broyden)= 0.55570E-01
  rms(prec ) = 0.64396E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3280
  5.3236  5.3236  4.8286  4.8286  3.9457  3.9457  1.9892  1.9892  1.8654  1.8654
  1.1491  1.1491  1.2030  1.2030  0.9085  0.9085  0.8091  0.8091  0.8319  0.8319
  0.7053  0.7053  0.6723  0.6723  0.4231  0.4231  0.6725  0.5659  0.5659  0.5726
  0.5726  0.3332  0.3332  0.3728  0.3728  0.4315  0.3611  0.2734  0.4166  0.0940
  0.2128  0.3147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.20373172
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.32724723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10616785
  PAW double counting   =     10800.71637859   -10825.59034268
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.03169182
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09391362 eV

  energy without entropy =     -237.09391362  energy(sigma->0) =     -237.09391362


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




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


    POTLOK:  cpu time      1.5901: real time      1.6015
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.0120: real time     34.2710
 BZINTS: Fermi energy:   -5.461862;  120.000000 electrons
         Band energy:-0.158300E+04;  BLOECHL correction:   -0.004623
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      3.0383: real time      3.0561
    MIXING:  cpu time      0.2191: real time      0.2203
    --------------------------------------------
      LOOP:  cpu time     38.8730: real time     39.1624

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3827731E-02  (-0.2603723E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5019810 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.228298     -0.687968 electrons x Angstroem
 Tr[quadrupol]     -1482.653216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149458 eV
 added-field ion interaction         16.002840 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41830E-01    rms(broyden)= 0.41828E-01
  rms(prec ) = 0.50968E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3215
  5.6274  5.6274  4.8448  4.8448  4.0016  4.0016  2.0124  2.0124  1.8832  1.8832
  1.1491  1.1491  1.2085  1.2085  0.9101  0.9101  0.8072  0.8072  0.7908  0.7908
  0.7195  0.7195  0.7100  0.7100  0.4231  0.4231  0.5660  0.5660  0.6659  0.5851
  0.5851  0.3332  0.3332  0.3728  0.3728  0.4316  0.3611  0.2734  0.0940  0.3933
  0.1865  0.2128  0.3152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.19312497
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.35349368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10725353
  PAW double counting   =     10800.59828988   -10825.47179752
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.00020848
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09774135 eV

  energy without entropy =     -237.09774135  energy(sigma->0) =     -237.09774135


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




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


    POTLOK:  cpu time      1.5983: real time      1.6071
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.1913: real time     36.5207
 BZINTS: Fermi energy:   -5.460901;  120.000000 electrons
         Band energy:-0.158299E+04;  BLOECHL correction:   -0.003055
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      3.0183: real time      3.0369
    MIXING:  cpu time      0.2293: real time      0.2305
    --------------------------------------------
      LOOP:  cpu time     41.0505: real time     41.4086

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1011856E-02  (-0.4880466E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4989654 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.226546     -0.686986 electrons x Angstroem
 Tr[quadrupol]     -1482.537604

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149032 eV
 added-field ion interaction         15.980013 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55158E-01    rms(broyden)= 0.55157E-01
  rms(prec ) = 0.64620E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3919
  7.0199  7.0199  4.8938  4.8938  4.1026  4.1026  2.1002  2.1002  1.8108  1.8108
  1.1491  1.1491  1.2795  1.2795  0.8968  0.8968  0.8335  0.8335  0.8188  0.8188
  0.8047  0.8047  0.7228  0.7228  0.7062  0.4231  0.4231  0.5661  0.5661  0.6095
  0.5648  0.5648  0.3332  0.3332  0.0940  0.3728  0.3728  0.2734  0.4316  0.3611
  0.4282  0.4282  0.2128  0.3139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.17072426
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.34445245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10722833
  PAW double counting   =     10800.56620066   -10825.43984910
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.98567115
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09672949 eV

  energy without entropy =     -237.09672949  energy(sigma->0) =     -237.09672949


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




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


    POTLOK:  cpu time      1.5919: real time      1.6002
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     31.3284: real time     31.5765
 BZINTS: Fermi energy:   -5.458650;  120.000000 electrons
         Band energy:-0.158297E+04;  BLOECHL correction:   -0.003086
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      3.0325: real time      3.0515
    MIXING:  cpu time      0.2071: real time      0.2082
    --------------------------------------------
      LOOP:  cpu time     36.1733: real time     36.4497

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.9015673E-03  (-0.2572912E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4975553 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.225670     -0.686496 electrons x Angstroem
 Tr[quadrupol]     -1482.392376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148819 eV
 added-field ion interaction         15.968601 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72912E-01    rms(broyden)= 0.72911E-01
  rms(prec ) = 0.88014E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4295
  5.8284  5.8284  5.2385  5.2385  3.3537  3.3537  2.4706  2.4706  1.1474  1.5898
  1.5898  1.4506  1.4506  1.1928  1.1928  0.9076  0.9076  0.9419  0.8193  0.8193
  0.7331  0.7331  0.0062  0.0062  0.2343  0.2343  0.8518  0.7567  0.7567  0.1173
  0.4689  0.4689  0.7100  0.6536  0.5980  0.5980  0.4417  0.4417  0.2687  0.3100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.15952464
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.34989225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10790239
  PAW double counting   =     10800.52629282   -10825.39971852
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.97083009
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09763106 eV

  energy without entropy =     -237.09763106  energy(sigma->0) =     -237.09763106


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




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


    POTLOK:  cpu time      1.5915: real time      1.5992
    SETDIJ:  cpu time      0.0047: real time      0.0049
     EDDAV:  cpu time     37.1068: real time     37.4102
 BZINTS: Fermi energy:   -5.467030;  120.000000 electrons
         Band energy:-0.158299E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      2.9645: real time      2.9864
    MIXING:  cpu time      0.2038: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time     41.8752: real time     42.2098

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.5250263E-02  (-0.2320243E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4987542 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.227941     -0.687768 electrons x Angstroem
 Tr[quadrupol]     -1482.637223

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149371 eV
 added-field ion interaction         15.998187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61945E-01    rms(broyden)= 0.61943E-01
  rms(prec ) = 0.71392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5424
 10.1582 10.1582  3.9740  3.9740  3.3803  3.3803  2.5184  2.3375  1.6245  1.6245
  1.4539  1.4539  0.5722  0.5722  1.1772  1.1772  0.9265  0.9265  0.0692  0.8151
  0.8151  0.7569  0.7569  0.0067  0.2512  0.2512  0.0850  0.8147  0.8147  0.7273
  0.7273  0.7618  0.5012  0.5012  0.2390  0.2980  0.4337  0.4337  0.6111  0.6111
  0.5647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.18855893
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.35323496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10763797
  PAW double counting   =     10801.06576982   -10825.94011606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.99008643
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09238079 eV

  energy without entropy =     -237.09238079  energy(sigma->0) =     -237.09238079


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




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


    POTLOK:  cpu time      1.5891: real time      1.5994
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.7735: real time     36.0670
 BZINTS: Fermi energy:   -5.471813;  120.000000 electrons
         Band energy:-0.158291E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      2.9845: real time      3.0035
    MIXING:  cpu time      0.2136: real time      0.2147
    --------------------------------------------
      LOOP:  cpu time     40.5693: real time     40.8932

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1170577E-03  (-0.2320160E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5092941 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.218324     -0.682381 electrons x Angstroem
 Tr[quadrupol]     -1482.292563

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147041 eV
 added-field ion interaction         15.872894 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22110E-01    rms(broyden)= 0.22109E-01
  rms(prec ) = 0.24472E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4926
  9.7482  9.7482  3.9308  3.9308  3.5150  3.5150  2.4977  2.3457  1.6683  1.6683
  1.4557  1.4557  0.4307  0.4307  1.1760  1.1760  0.1950  0.9576  0.9576  0.0537
  0.0309  0.2739  0.2739  0.8629  0.8629  0.7334  0.7334  0.1150  0.2047  0.5175
  0.5175  0.7244  0.7244  0.7886  0.7886  0.7605  0.3096  0.4119  0.4119  0.6141
  0.6141  0.5597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.06559626
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.30995397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10880832
  PAW double counting   =     10801.40616893   -10826.28146170
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.91051153
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09226374 eV

  energy without entropy =     -237.09226374  energy(sigma->0) =     -237.09226374


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




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


    POTLOK:  cpu time      1.5925: real time      1.6008
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.7829: real time     34.0395
 BZINTS: Fermi energy:   -5.466924;  120.000000 electrons
         Band energy:-0.158272E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0039
    CHARGE:  cpu time      2.9614: real time      2.9783
    MIXING:  cpu time      0.2212: real time      0.2226
    --------------------------------------------
      LOOP:  cpu time     38.5665: real time     38.8497

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1366683E-02  (-0.1002972E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5092603 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.200345     -0.672311 electrons x Angstroem
 Tr[quadrupol]     -1481.509035

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142733 eV
 added-field ion interaction         15.638650 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23488E-01    rms(broyden)= 0.23488E-01
  rms(prec ) = 0.25753E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4549
  8.2386  8.2386  4.3774  4.3774  3.4961  3.4961  2.9999  2.4289  1.7183  1.7183
  0.8553  0.8553  1.2625  1.2625  0.2464  0.2464  1.1296  1.1296  1.0233  1.0233
  0.9235  0.9235  0.0213  0.7262  0.7262  0.8579  0.8579  0.0661  0.3301  0.3301
  0.7306  0.7306  0.1540  0.7635  0.5035  0.5035  0.6964  0.2596  0.3028  0.4407
  0.4407  0.5855  0.5626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.83566008
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.27742044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11236757
  PAW double counting   =     10801.65996728   -10826.53560387
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.71769098
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09363042 eV

  energy without entropy =     -237.09363042  energy(sigma->0) =     -237.09363042


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




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


    POTLOK:  cpu time      1.5913: real time      1.5992
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.8585: real time     35.1478
 BZINTS: Fermi energy:   -5.482655;  120.000000 electrons
         Band energy:-0.158308E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9840: real time      3.0026
    MIXING:  cpu time      0.2288: real time      0.2300
    --------------------------------------------
      LOOP:  cpu time     39.6711: real time     39.9881

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.2242126E-02  (-0.2267417E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5093841 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.233866     -0.691086 electrons x Angstroem
 Tr[quadrupol]     -1483.049319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150816 eV
 added-field ion interaction         16.075387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21777E-01    rms(broyden)= 0.21777E-01
  rms(prec ) = 0.24214E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4395
  6.0037  6.0037  5.6229  5.6229  3.8723  3.8723  3.1112  2.4773  1.5756  1.5756
  1.8205  1.8205  1.1601  1.1601  1.2319  1.2319  0.2188  0.2188  0.9645  0.9645
  0.6600  0.6600  0.0178  0.0656  0.2932  0.2932  0.8659  0.8659  0.7323  0.7323
  0.1847  0.5192  0.5192  0.2969  0.2969  0.7547  0.7547  0.5324  0.5324  0.7483
  0.7030  0.7030  0.5393  0.5393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.26431326
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.33681308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10472987
  PAW double counting   =     10801.37373289   -10826.24911704
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.07732414
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09138830 eV

  energy without entropy =     -237.09138830  energy(sigma->0) =     -237.09138830


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




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


    POTLOK:  cpu time      1.5898: real time      1.5982
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     37.7924: real time     38.0946
 BZINTS: Fermi energy:   -5.485619;  120.000000 electrons
         Band energy:-0.158310E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      2.9703: real time      2.9884
    MIXING:  cpu time      0.2090: real time      0.2102
    --------------------------------------------
      LOOP:  cpu time     42.5713: real time     42.9012

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.9460046E-04  (-0.3227736E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5094154 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.236481     -0.692551 electrons x Angstroem
 Tr[quadrupol]     -1483.201532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151456 eV
 added-field ion interaction         16.109451 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21658E-01    rms(broyden)= 0.21658E-01
  rms(prec ) = 0.24128E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3847
  8.3457  5.0995  5.0995  3.2423  2.3798  2.3798  2.3864  2.3404  2.3404  1.8761
  1.8761  1.3521  1.3521  1.0956  1.0956  0.3377  1.0288  1.0288  0.8846  0.8846
  0.4830  0.4830  0.6955  0.6955  0.0573  0.2781  0.2781  0.0141  0.1004  0.1277
  0.7062  0.7062  0.7309  0.7309  0.2534  0.5733  0.5733  0.5971  0.4384  0.4384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.29773772
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.34675428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10400886
  PAW double counting   =     10801.39398825   -10826.26946856
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.09989563
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09129369 eV

  energy without entropy =     -237.09129369  energy(sigma->0) =     -237.09129369


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




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


    POTLOK:  cpu time      1.5939: real time      1.6018
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.0938: real time     33.3587
 BZINTS: Fermi energy:   -5.463874;  120.000000 electrons
         Band energy:-0.158285E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      2.9798: real time      2.9971
    MIXING:  cpu time      0.2031: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time     37.8795: real time     38.1706

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.1386014E-02  (-0.1773923E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4985367 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.231047     -0.689507 electrons x Angstroem
 Tr[quadrupol]     -1482.736156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150128 eV
 added-field ion interaction         16.038657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61708E-01    rms(broyden)= 0.61708E-01
  rms(prec ) = 0.71139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3468
  6.1617  4.8788  4.8788  1.8534  2.9229  2.5457  2.5457  2.4609  2.4609  2.4197
  1.7399  1.7399  1.4390  1.4390  1.1661  1.1661  0.9885  0.9885  0.8876  0.8876
  0.7338  0.7338  0.4960  0.4960  0.0347  0.0136  0.1593  0.1593  0.9482  0.0955
  0.3299  0.3299  0.2279  0.6140  0.6140  0.7416  0.7021  0.7021  0.4421  0.4421
  0.6329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.22827220
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.53524041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10759620
  PAW double counting   =     10800.81651293   -10825.69022691
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.84868367
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09267971 eV

  energy without entropy =     -237.09267971  energy(sigma->0) =     -237.09267971


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




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


    POTLOK:  cpu time      1.5937: real time      1.6074
    SETDIJ:  cpu time      0.0047: real time      0.0049
     EDDAV:  cpu time     31.5712: real time     31.8121
 BZINTS: Fermi energy:   -5.472112;  120.000000 electrons
         Band energy:-0.158295E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0039
    CHARGE:  cpu time      2.9624: real time      2.9812
    MIXING:  cpu time      0.2121: real time      0.2142
    --------------------------------------------
      LOOP:  cpu time     36.3480: real time     36.6236

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.2230660E-02  (-0.1009664E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5090974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.240188     -0.694627 electrons x Angstroem
 Tr[quadrupol]     -1483.161837

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152365 eV
 added-field ion interaction         16.157742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20138E-01    rms(broyden)= 0.20136E-01
  rms(prec ) = 0.22618E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3068
  4.7486  4.7486  5.3239  2.1731  2.5424  2.5424  2.8004  2.8004  2.3924  2.0477
  1.7917  1.7917  1.4320  1.4320  1.1552  1.1552  0.6096  0.6096  0.9485  0.9485
  0.8445  0.8445  0.6801  0.6801  0.9774  0.0352  0.0066  0.1878  0.1878  0.0850
  0.6418  0.6418  0.7177  0.7177  0.7506  0.3532  0.3532  0.3000  0.3000  0.4255
  0.6229  0.5392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.34511913
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.54266118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10525621
  PAW double counting   =     10800.80919649   -10825.68300525
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.95344439
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09044905 eV

  energy without entropy =     -237.09044905  energy(sigma->0) =     -237.09044905


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




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


    POTLOK:  cpu time      1.5927: real time      1.6031
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.0740: real time     33.3646
 BZINTS: Fermi energy:   -5.476975;  120.000000 electrons
         Band energy:-0.158292E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0040
    CHARGE:  cpu time      2.9897: real time      3.0107
    MIXING:  cpu time      0.2190: real time      0.2202
    --------------------------------------------
      LOOP:  cpu time     37.8841: real time     38.2073

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1674190E-03  (-0.5480695E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5091630 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.238800     -0.693850 electrons x Angstroem
 Tr[quadrupol]     -1483.150277

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152025 eV
 added-field ion interaction         16.139659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20009E-01    rms(broyden)= 0.20009E-01
  rms(prec ) = 0.22553E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2999
  5.3622  4.8318  4.8318  2.4359  2.4043  2.4043  2.7786  2.7786  2.3681  2.0581
  1.8571  1.8571  1.3099  1.3099  1.3877  1.3877  0.6810  0.6810  0.9645  0.9645
  0.8798  0.8798  0.6388  0.6388  0.9883  0.7437  0.7226  0.7226  0.5617  0.5617
  0.4791  0.4791  0.0373  0.3035  0.3035  0.0577  0.0577  0.0988  0.1901  0.2352
  0.5842  0.5378  0.5378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.32737725
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.56284782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10535195
  PAW double counting   =     10800.87377220   -10825.74765068
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.91570931
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09061647 eV

  energy without entropy =     -237.09061647  energy(sigma->0) =     -237.09061647


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




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


    POTLOK:  cpu time      1.5975: real time      1.6060
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     33.7280: real time     34.0129
 BZINTS: Fermi energy:   -5.461210;  120.000000 electrons
         Band energy:-0.158296E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      2.9653: real time      2.9837
    MIXING:  cpu time      0.2248: real time      0.2270
    --------------------------------------------
      LOOP:  cpu time     38.5254: real time     38.8395

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3475074E-02  (-0.3562498E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4980512 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.235654     -0.692088 electrons x Angstroem
 Tr[quadrupol]     -1482.763794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151254 eV
 added-field ion interaction         16.098681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61838E-01    rms(broyden)= 0.61837E-01
  rms(prec ) = 0.72194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3662
  5.2435  5.2435  5.4767  2.9997  2.9997  2.5160  2.5160  2.8902  0.8649  2.3575
  1.9896  1.9896  2.1313  2.1313  1.2071  1.2071  1.2325  0.9352  0.9352  0.9295
  0.9295  0.9858  0.9858  0.5271  0.5271  0.6727  0.6727  0.0395  0.0160  0.0865
  0.1448  0.1448  0.3368  0.3368  0.2577  0.7596  0.7452  0.7452  0.6633  0.6633
  0.4493  0.4493  0.5522  0.6236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.28716976
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.48020615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10685744
  PAW double counting   =     10800.70630953   -10825.57982913
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.96348295
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09409154 eV

  energy without entropy =     -237.09409154  energy(sigma->0) =     -237.09409154


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




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


    POTLOK:  cpu time      1.5911: real time      1.5993
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.0922: real time     35.3653
 BZINTS: Fermi energy:   -5.458894;  120.000000 electrons
         Band energy:-0.158300E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      2.9883: real time      3.0078
    MIXING:  cpu time      0.2089: real time      0.2100
    --------------------------------------------
      LOOP:  cpu time     39.8889: real time     40.1909

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1540089E-02  (-0.4074896E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4932557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.232638     -0.690398 electrons x Angstroem
 Tr[quadrupol]     -1482.546559

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150516 eV
 added-field ion interaction         16.059381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90240E-01    rms(broyden)= 0.90240E-01
  rms(prec ) = 0.10552E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2092
  5.5485  3.5304  3.5304  2.4279  2.4006  2.4006  1.5617  1.5617  2.0536  1.8069
  1.8069  1.7158  1.7158  1.4545  1.2258  1.2258  0.9808  0.9808  1.0045  1.0045
  0.5663  0.5663  0.1892  0.1892  0.0390  0.0390  0.0218  0.1749  0.1749  0.1599
  0.8867  0.5562  0.5562  0.7232  0.7232  0.6280  0.6280  0.5312  0.5312  0.5463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.24860771
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.40502645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10707686
  PAW double counting   =     10800.76698555   -10825.64078895
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.00157629
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09563163 eV

  energy without entropy =     -237.09563163  energy(sigma->0) =     -237.09563163


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




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


    POTLOK:  cpu time      1.5922: real time      1.6003
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.0646: real time     33.3472
 BZINTS: Fermi energy:   -5.460908;  120.000000 electrons
         Band energy:-0.158311E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      2.9615: real time      2.9799
    MIXING:  cpu time      0.2031: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time     37.8301: real time     38.1403

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.5320691E-03  (-0.1764618E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4933923 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.235026     -0.691736 electrons x Angstroem
 Tr[quadrupol]     -1482.624631

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151100 eV
 added-field ion interaction         16.090497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92037E-01    rms(broyden)= 0.92037E-01
  rms(prec ) = 0.10707E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2357
  5.6505  3.6808  3.6808  2.7372  2.7372  1.6454  1.6454  2.5002  2.3740  2.0661
  1.4500  1.4500  1.6285  1.6285  1.4331  0.9657  0.9657  1.0442  1.0442  0.9521
  0.9521  0.0743  0.2786  0.2786  0.0020  0.0860  0.0860  0.1621  0.1621  0.4984
  0.4984  0.7487  0.7487  0.7279  0.7279  0.6352  0.6352  0.5795  0.5795  0.4620
  0.4620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.27914030
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.32164833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10439886
  PAW double counting   =     10800.60580968   -10825.47986274
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.11202728
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09509956 eV

  energy without entropy =     -237.09509956  energy(sigma->0) =     -237.09509956


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




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


    POTLOK:  cpu time      1.5899: real time      1.5994
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     31.4028: real time     31.9069
 BZINTS: Fermi energy:   -5.457669;  120.000000 electrons
         Band energy:-0.158307E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9870: real time      3.0074
    MIXING:  cpu time      0.2101: real time      0.2121
    --------------------------------------------
      LOOP:  cpu time     36.1976: real time     36.7336

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.8072700E-03  (-0.1886850E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4933077 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.233684     -0.690984 electrons x Angstroem
 Tr[quadrupol]     -1482.558336

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150772 eV
 added-field ion interaction         16.073006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91670E-01    rms(broyden)= 0.91670E-01
  rms(prec ) = 0.10679E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2262
  5.1586  3.9924  3.9924  2.7039  2.7039  2.4009  2.4009  1.6331  1.6331  2.0941
  1.5356  1.5356  1.6130  1.6130  1.4355  0.9632  0.9632  1.0706  1.0706  0.2877
  0.9580  0.9580  0.8228  0.8228  0.4224  0.4224  0.0087  0.0696  0.0696  0.2300
  0.2300  0.1766  0.1766  0.4768  0.4768  0.7311  0.7311  0.6385  0.6385  0.5409
  0.5409  0.5565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.26197759
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.35053521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10563855
  PAW double counting   =     10800.63274115   -10825.50662557
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.06819329
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09590683 eV

  energy without entropy =     -237.09590683  energy(sigma->0) =     -237.09590683


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




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


    POTLOK:  cpu time      1.5917: real time      1.6022
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     32.6256: real time     32.9068
 BZINTS: Fermi energy:   -5.459133;  120.000000 electrons
         Band energy:-0.158300E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      2.9627: real time      2.9842
    MIXING:  cpu time      0.2185: real time      0.2201
    --------------------------------------------
      LOOP:  cpu time     37.4068: real time     37.7218

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.2599423E-03  (-0.1092548E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4931137 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.235210     -0.691839 electrons x Angstroem
 Tr[quadrupol]     -1482.582758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151145 eV
 added-field ion interaction         16.092892 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89562E-01    rms(broyden)= 0.89562E-01
  rms(prec ) = 0.10496E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2477
  5.1855  4.0798  4.0798  2.7753  2.7753  1.5691  1.5691  2.3831  2.3831  1.7084
  1.7084  1.8354  1.8354  1.8036  1.8036  0.7516  0.7516  0.9553  0.9553  1.0419
  1.0419  0.9764  0.9764  0.0090  0.0615  0.0615  0.3219  0.3219  0.1149  0.2403
  0.2403  0.5468  0.5468  0.7671  0.7671  0.3452  0.5425  0.5425  0.6958  0.6958
  0.6524  0.6524  0.5810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.28148952
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.43977701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10697050
  PAW double counting   =     10800.47052412   -10825.34370604
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.00023792
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09564689 eV

  energy without entropy =     -237.09564689  energy(sigma->0) =     -237.09564689


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




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


    POTLOK:  cpu time      1.5932: real time      1.6036
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.5273: real time     35.8363
 BZINTS: Fermi energy:   -5.455748;  120.000000 electrons
         Band energy:-0.158294E+04;  BLOECHL correction:   -0.006866
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      3.0373: real time      3.0557
    MIXING:  cpu time      0.2256: real time      0.2268
    --------------------------------------------
      LOOP:  cpu time     40.3971: real time     40.7361

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6403366E-02  (-0.1256208E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4987812 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.237667     -0.693215 electrons x Angstroem
 Tr[quadrupol]     -1482.600528

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151747 eV
 added-field ion interaction         16.124907 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71627E-01    rms(broyden)= 0.71623E-01
  rms(prec ) = 0.83876E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2468
  4.1578  4.1578  4.8019  2.6323  2.6323  2.5307  2.5307  2.3519  1.5740  1.5740
  2.1185  1.6778  1.6778  1.7594  1.7594  0.7808  0.7808  0.9375  0.9375  1.0185
  1.0185  1.0763  1.0763  0.1207  0.1207  0.2175  0.2175  0.0090  0.0569  0.1283
  0.5748  0.5748  0.7962  0.7962  0.4645  0.4645  0.3244  0.7214  0.7214  0.6314
  0.6314  0.5724  0.5724  0.5819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.31290276
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.54523474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10878795
  PAW double counting   =     10800.30443841   -10825.17666429
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.93537028
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10205026 eV

  energy without entropy =     -237.10205026  energy(sigma->0) =     -237.10205026


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




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


    POTLOK:  cpu time      1.5947: real time      1.6031
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     34.8629: real time     35.1471
 BZINTS: Fermi energy:   -5.461595;  120.000000 electrons
         Band energy:-0.158299E+04;  BLOECHL correction:   -0.007029
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      3.0155: real time      3.0360
    MIXING:  cpu time      0.2083: real time      0.2122
    --------------------------------------------
      LOOP:  cpu time     39.6951: real time     40.0122

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.2165838E-02  ( 0.1510355E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4986568 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249801     -0.700011 electrons x Angstroem
 Tr[quadrupol]     -1483.264116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154737 eV
 added-field ion interaction         16.282984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70300E-01    rms(broyden)= 0.70300E-01
  rms(prec ) = 0.82885E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3980
  9.6106  3.5786  3.5786  2.2419  2.2419  2.8152  2.8152  2.7041  2.5013  1.7524
  1.7524  1.6378  1.6378  1.5858  1.4360  1.1760  1.1760  0.8680  0.8680  1.0940
  0.6307  0.6307  0.2879  0.2879  0.0201  0.0115  0.1411  0.1943  0.1943  0.7744
  0.7744  0.7330  0.6615  0.6219  0.6219  0.5210  0.5210  0.4171  0.4171  0.3883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.46799057
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.64124599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10601094
  PAW double counting   =     10800.15461817   -10825.02671471
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.98963335
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09988442 eV

  energy without entropy =     -237.09988442  energy(sigma->0) =     -237.09988442


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




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


    POTLOK:  cpu time      1.6252: real time      1.6378
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.6545: real time     36.9413
 BZINTS: Fermi energy:   -5.694572;  120.000000 electrons
         Band energy:-0.159046E+04;  BLOECHL correction:   -0.017828
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      3.0687: real time      3.0909
    MIXING:  cpu time      0.2038: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time     41.5660: real time     41.8888

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2872930E+01  (-0.1710425E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.2355039 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.751494     -0.981009 electrons x Angstroem
 Tr[quadrupol]     -1505.059622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.303899 eV
 added-field ion interaction         22.819273 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11222E+01    rms(broyden)= 0.11222E+01
  rms(prec ) = 0.15250E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3324
  8.0096  3.7742  3.7742  2.0468  2.0468  2.8719  2.8719  2.5518  2.5518  1.7606
  1.7606  1.7474  1.7474  1.7232  1.1913  1.1913  1.2144  0.8510  0.8510  1.0504
  0.6435  0.6435  0.2975  0.2975  0.0019  0.0119  0.0263  0.1870  0.1870  0.1382
  0.6553  0.6553  0.5326  0.5326  0.3686  0.4816  0.4816  0.7434  0.7434  0.7515
  0.6618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.85511758
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.35426995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02325832
  PAW double counting   =     10795.97496812   -10820.84209732
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.45888143
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.97281474 eV

  energy without entropy =     -239.97281474  energy(sigma->0) =     -239.97281474


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




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


    POTLOK:  cpu time      1.5872: real time      1.5973
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time     36.8790: real time     37.1621
 BZINTS: Fermi energy:   -5.489912;  120.000000 electrons
         Band energy:-0.158307E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9565: real time      2.9786
    MIXING:  cpu time      0.2114: real time      0.2129
    --------------------------------------------
      LOOP:  cpu time     41.6473: real time     41.9642

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2877891E+01  (-0.3271897E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5199652 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.254922     -0.702880 electrons x Angstroem
 Tr[quadrupol]     -1484.338625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156007 eV
 added-field ion interaction         16.349708 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64803E-01    rms(broyden)= 0.64761E-01
  rms(prec ) = 0.79211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2897
  6.2505  3.4534  3.4534  2.6270  2.6270  2.7724  2.7724  2.4427  2.4427  1.9068
  1.9068  0.6991  1.7573  1.7573  1.5600  1.4020  1.0273  1.0273  0.9551  0.9551
  0.4542  0.4542  0.0129  0.0060  0.0141  0.2359  0.2359  0.6030  0.6030  0.1467
  0.2547  0.2547  0.9196  0.9196  0.7374  0.7374  0.5615  0.5615  0.5277  0.7486
  0.6925  0.6925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.53344382
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.62040132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10113732
  PAW double counting   =     10800.33122559   -10825.20400416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.06541533
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09492413 eV

  energy without entropy =     -237.09492413  energy(sigma->0) =     -237.09492413


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




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


    POTLOK:  cpu time      1.5805: real time      1.5920
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.9912: real time     36.2795
 BZINTS: Fermi energy:   -5.483050;  120.000000 electrons
         Band energy:-0.158299E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0042
    CHARGE:  cpu time      2.9819: real time      3.0006
    MIXING:  cpu time      0.2256: real time      0.2268
    --------------------------------------------
      LOOP:  cpu time     40.7881: real time     41.1078

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2493822E-02  (-0.1654362E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5200870 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.223848     -0.685475 electrons x Angstroem
 Tr[quadrupol]     -1483.164532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148377 eV
 added-field ion interaction         15.944867 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61512E-01    rms(broyden)= 0.61511E-01
  rms(prec ) = 0.76105E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2749
  4.5080  4.5080  4.2457  2.6598  2.6598  2.4460  2.4460  2.4549  2.4549  2.2032
  2.2032  0.7748  1.6497  1.6497  1.4783  1.4783  1.1158  1.1158  0.5058  0.5058
  1.0513  0.0442  0.2344  0.2344  0.0058  0.0145  0.0741  0.8695  0.8695  0.6458
  0.6458  0.1405  0.7283  0.7283  0.5737  0.5737  0.3869  0.3869  0.5087  0.8356
  0.7352  0.7352  0.7327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.13623258
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.29706475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10232415
  PAW double counting   =     10800.56196083   -10825.43653526
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.98843781
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09243031 eV

  energy without entropy =     -237.09243031  energy(sigma->0) =     -237.09243031


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




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


    POTLOK:  cpu time      1.5870: real time      1.5957
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     37.1012: real time     37.4127
 BZINTS: Fermi energy:   -5.478276;  120.000000 electrons
         Band energy:-0.158286E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0039
    CHARGE:  cpu time      2.9694: real time      2.9873
    MIXING:  cpu time      0.2280: real time      0.2293
    --------------------------------------------
      LOOP:  cpu time     41.8944: real time     42.2338

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1073363E-03  (-0.1694149E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5094544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.216528     -0.681375 electrons x Angstroem
 Tr[quadrupol]     -1482.810511

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146607 eV
 added-field ion interaction         15.849493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20740E-01    rms(broyden)= 0.20738E-01
  rms(prec ) = 0.23219E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2573
  3.9473  3.9473  4.2657  1.8728  2.4865  2.4865  2.2079  2.2079  2.3862  2.3862
  2.4527  2.4527  1.7970  1.7485  1.7485  1.1687  1.1687  1.2189  0.5280  0.5280
  0.0795  1.0490  0.8549  0.8549  0.0051  0.0147  0.0481  0.2161  0.2161  0.6498
  0.6498  0.1441  0.6876  0.6876  0.5553  0.5553  0.8281  0.8281  0.7014  0.7014
  0.6290  0.4720  0.4720  0.4164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.04262881
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.33697797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10472005
  PAW double counting   =     10800.38060196   -10825.25440205
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.85819839
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09253765 eV

  energy without entropy =     -237.09253765  energy(sigma->0) =     -237.09253765


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




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


    POTLOK:  cpu time      1.5851: real time      1.5946
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     34.6271: real time     34.9217
 BZINTS: Fermi energy:   -5.477485;  120.000000 electrons
         Band energy:-0.158275E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      2.9841: real time      3.0090
    MIXING:  cpu time      0.2089: real time      0.2104
    --------------------------------------------
      LOOP:  cpu time     39.4135: real time     39.7441

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.6286695E-02  (-0.6634380E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5196668 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.222715     -0.684840 electrons x Angstroem
 Tr[quadrupol]     -1483.298412

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148102 eV
 added-field ion interaction         15.930095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63500E-01    rms(broyden)= 0.63499E-01
  rms(prec ) = 0.77882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2643
  5.0383  3.9294  2.3722  2.3722  2.9479  2.9479  2.6780  2.6043  1.9528  1.9528
  1.6409  1.6409  1.6776  1.6776  1.6073  0.8839  0.8839  1.1260  1.0798  1.0798
  0.5977  0.5977  0.4521  0.4521  0.0042  0.0115  0.0067  0.0927  0.2068  0.2068
  0.7883  0.7883  0.6904  0.6904  0.5142  0.5142  0.3492  0.3492  0.5346  0.6307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.12173591
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.53300184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10518281
  PAW double counting   =     10800.43681011   -10825.30986977
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.74877152
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09882434 eV

  energy without entropy =     -237.09882434  energy(sigma->0) =     -237.09882434


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




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


    POTLOK:  cpu time      1.5864: real time      1.5972
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     34.2154: real time     34.4813
 BZINTS: Fermi energy:   -5.481775;  120.000000 electrons
         Band energy:-0.158289E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9592: real time      2.9898
    MIXING:  cpu time      0.2059: real time      0.2072
    --------------------------------------------
      LOOP:  cpu time     38.9749: real time     39.2836

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.5032096E-02  (-0.2115651E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5196280 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.221975     -0.684426 electrons x Angstroem
 Tr[quadrupol]     -1483.135931

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147923 eV
 added-field ion interaction         15.920459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61653E-01    rms(broyden)= 0.61653E-01
  rms(prec ) = 0.76181E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2381
  4.5474  2.7849  2.8462  2.8462  3.0369  3.0369  2.6213  2.6213  1.8734  1.8734
  1.8190  1.8190  1.6246  1.6246  1.5605  0.7087  0.7087  0.8085  0.8085  1.0948
  1.0948  1.0631  0.8497  0.8497  0.4359  0.4359  0.0045  0.0077  0.0077  0.1964
  0.1964  0.1260  0.6853  0.6853  0.6509  0.5968  0.5968  0.4043  0.4043  0.4037
  0.4037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.11227907
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.37969434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10374892
  PAW double counting   =     10800.25482410   -10825.12789021
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.88614974
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09379225 eV

  energy without entropy =     -237.09379225  energy(sigma->0) =     -237.09379225


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




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


    POTLOK:  cpu time      1.5833: real time      1.5937
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.2051: real time     36.5027
 BZINTS: Fermi energy:   -5.485316;  120.000000 electrons
         Band energy:-0.158305E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      2.9806: real time      3.0026
    MIXING:  cpu time      0.2122: real time      0.2142
    --------------------------------------------
      LOOP:  cpu time     40.9894: real time     41.3214

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1734290E-02  (-0.1110880E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5197621 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.228664     -0.688173 electrons x Angstroem
 Tr[quadrupol]     -1483.448361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149547 eV
 added-field ion interaction         16.007610 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60854E-01    rms(broyden)= 0.60854E-01
  rms(prec ) = 0.75512E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2477
  4.8466  2.7742  2.7180  2.7180  3.1196  3.1196  2.8759  2.4831  1.8533  1.8533
  1.8536  1.8536  1.8522  1.8522  1.5294  0.7354  0.7354  1.0666  1.0666  1.0649
  0.7744  0.7744  0.8100  0.8100  0.4305  0.4305  0.0066  0.0135  0.0052  0.1782
  0.1782  0.7980  0.7980  0.7279  0.7279  0.1900  0.4627  0.4627  0.2810  0.4051
  0.6119  0.5571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.19780589
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.29244794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10113482
  PAW double counting   =     10800.27786176   -10825.15141795
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.05408449
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09205796 eV

  energy without entropy =     -237.09205796  energy(sigma->0) =     -237.09205796


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




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


    POTLOK:  cpu time      1.5863: real time      1.5955
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.8433: real time     35.1347
 BZINTS: Fermi energy:   -5.482702;  120.000000 electrons
         Band energy:-0.158311E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9653: real time      2.9831
    MIXING:  cpu time      0.2200: real time      0.2217
    --------------------------------------------
      LOOP:  cpu time     39.6235: real time     39.9437

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.6603572E-03  (-0.1082580E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5094525 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.235547     -0.692028 electrons x Angstroem
 Tr[quadrupol]     -1483.782200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151227 eV
 added-field ion interaction         16.097278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20037E-01    rms(broyden)= 0.20035E-01
  rms(prec ) = 0.22566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2461
  4.4839  3.0958  3.2129  3.2129  2.4899  2.4899  2.9523  2.5205  1.7835  1.7835
  1.8623  1.8623  1.9331  1.9331  1.0187  1.0187  1.5461  0.8989  0.8989  0.7384
  0.7384  1.0675  1.0675  1.0545  0.0087  0.0116  0.0050  0.4083  0.4083  0.1935
  0.1935  0.1741  0.8291  0.8291  0.3314  0.4732  0.4732  0.4044  0.6678  0.6678
  0.5374  0.6503  0.6503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.28579358
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.31957080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09971643
  PAW double counting   =     10800.17092555   -10825.04443191
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.11292039
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09139760 eV

  energy without entropy =     -237.09139760  energy(sigma->0) =     -237.09139760


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




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


    POTLOK:  cpu time      1.5881: real time      1.5961
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     34.6658: real time     34.9374
 BZINTS: Fermi energy:   -5.486617;  120.000000 electrons
         Band energy:-0.158310E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9819: real time      3.0015
    MIXING:  cpu time      0.2265: real time      0.2277
    --------------------------------------------
      LOOP:  cpu time     39.4708: real time     39.7713

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.6129062E-04  (-0.3643584E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5197562 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.240525     -0.694816 electrons x Angstroem
 Tr[quadrupol]     -1484.032752

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152448 eV
 added-field ion interaction         16.162131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61085E-01    rms(broyden)= 0.61084E-01
  rms(prec ) = 0.75818E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2704
  4.8068  3.0467  2.5005  2.5005  2.9932  2.9932  3.1323  2.5671  2.5671  2.5300
  2.0099  1.7040  1.7040  1.7535  1.3829  1.3829  0.8756  0.8756  1.3897  0.7820
  0.7820  1.0533  1.0533  1.0366  0.8645  0.8645  0.4087  0.4087  0.0094  0.0194
  0.0057  0.0554  0.1956  0.1956  0.7323  0.7323  0.5777  0.5777  0.3294  0.4440
  0.4440  0.6660  0.4256  0.5207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.34942587
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.39565134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09942650
  PAW double counting   =     10800.17594992   -10825.04935709
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.10034270
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09145889 eV

  energy without entropy =     -237.09145889  energy(sigma->0) =     -237.09145889


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




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


    POTLOK:  cpu time      1.5904: real time      1.5986
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.1038: real time     33.3579
 BZINTS: Fermi energy:   -5.484083;  120.000000 electrons
         Band energy:-0.158320E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9686: real time      2.9865
    MIXING:  cpu time      0.2106: real time      0.2122
    --------------------------------------------
      LOOP:  cpu time     37.8818: real time     38.1638

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.4084580E-03  (-0.1453690E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5095054 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243064     -0.696238 electrons x Angstroem
 Tr[quadrupol]     -1484.110719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153073 eV
 added-field ion interaction         16.195212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21037E-01    rms(broyden)= 0.21035E-01
  rms(prec ) = 0.23478E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3185
  5.1463  5.1306  3.9464  2.4283  2.4283  2.4792  2.4792  2.5619  2.5619  1.8401
  1.8401  1.7261  1.7261  1.2990  1.2990  0.9453  0.9453  0.8007  0.8007  0.9615
  0.9615  1.0335  0.0057  0.0047  0.0205  0.0690  0.1649  0.1649  0.5274  0.5274
  0.5663  0.5663  0.3489  0.3489  0.7285  0.7285  0.8767  0.7377  0.4812  0.5299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.38188190
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.33096449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09795857
  PAW double counting   =     10800.18966226   -10825.06345011
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.19522850
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09105043 eV

  energy without entropy =     -237.09105043  energy(sigma->0) =     -237.09105043


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




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


    POTLOK:  cpu time      1.5880: real time      1.5959
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     32.2136: real time     32.4631
 BZINTS: Fermi energy:   -5.484591;  120.000000 electrons
         Band energy:-0.158322E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      2.9812: real time      3.0001
    MIXING:  cpu time      0.2028: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time     36.9940: real time     37.2714

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1232020E-03  (-0.1169785E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5094999 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.244957     -0.697298 electrons x Angstroem
 Tr[quadrupol]     -1484.138767

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153540 eV
 added-field ion interaction         16.219883 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20884E-01    rms(broyden)= 0.20884E-01
  rms(prec ) = 0.23342E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3313
  5.8975  5.1461  4.3636  2.3394  2.3394  2.5802  2.5802  2.4843  2.4843  1.6948
  1.6948  1.7781  1.7781  1.3692  1.3692  0.8973  0.8973  1.0176  1.0176  0.9801
  0.9801  0.9134  0.9134  0.5895  0.5895  0.0051  0.0058  0.0243  0.0559  0.1413
  0.1413  0.7440  0.7440  0.6528  0.6528  0.4897  0.4897  0.3696  0.3696  0.5020
  0.5020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.40608627
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.33424605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09789862
  PAW double counting   =     10800.24337353   -10825.11725801
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.21587153
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09092723 eV

  energy without entropy =     -237.09092723  energy(sigma->0) =     -237.09092723


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




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


    POTLOK:  cpu time      1.5912: real time      1.6005
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     32.1632: real time     32.6450
 BZINTS: Fermi energy:   -5.482625;  120.000000 electrons
         Band energy:-0.158327E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9647: real time      2.9832
    MIXING:  cpu time      0.2145: real time      0.2157
    --------------------------------------------
      LOOP:  cpu time     36.9417: real time     37.4525

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.2665512E-03  (-0.9412152E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5094349 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247451     -0.698695 electrons x Angstroem
 Tr[quadrupol]     -1484.132164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154155 eV
 added-field ion interaction         16.252376 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20674E-01    rms(broyden)= 0.20674E-01
  rms(prec ) = 0.23134E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3322
  6.4709  4.9717  4.4136  2.1996  2.1996  2.5671  2.5671  2.4390  2.3386  2.3386
  1.4870  1.4870  1.7293  1.5215  1.5215  0.8598  0.8598  1.0529  1.0529  0.9551
  0.9551  0.9672  0.9672  0.7860  0.7860  0.6072  0.6072  0.3672  0.3672  0.0076
  0.0049  0.0224  0.0496  0.1652  0.1652  0.7214  0.7214  0.3815  0.4913  0.4913
  0.7029  0.5849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.43796315
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.31080980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09767737
  PAW double counting   =     10800.19040614   -10825.06419667
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.27079082
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09066068 eV

  energy without entropy =     -237.09066068  energy(sigma->0) =     -237.09066068


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




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


    POTLOK:  cpu time      1.5919: real time      1.6009
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     34.2052: real time     34.4972
 BZINTS: Fermi energy:   -5.479580;  120.000000 electrons
         Band energy:-0.158329E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      2.9843: real time      3.0050
    MIXING:  cpu time      0.2179: real time      0.2198
    --------------------------------------------
      LOOP:  cpu time     39.0080: real time     39.3316

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1308455E-03  (-0.6641533E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5093944 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248415     -0.699235 electrons x Angstroem
 Tr[quadrupol]     -1484.108004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154394 eV
 added-field ion interaction         16.264938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20433E-01    rms(broyden)= 0.20433E-01
  rms(prec ) = 0.22899E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3010
  6.4986  4.8164  4.4174  2.1812  2.1812  2.4704  2.3343  2.3343  2.1793  2.1793
  1.5871  1.5871  1.7401  1.3977  1.3977  0.9074  0.9074  1.1187  1.1187  1.2036
  0.9568  0.9568  0.7777  0.7777  0.5203  0.5203  0.0437  0.0082  0.0082  0.0048
  0.1491  0.1491  0.5814  0.5814  0.7231  0.7231  0.8434  0.7183  0.5634  0.5634
  0.5943  0.3793  0.2422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.45028692
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.29987047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09766248
  PAW double counting   =     10800.16643111   -10825.04012089
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.29400893
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09052983 eV

  energy without entropy =     -237.09052983  energy(sigma->0) =     -237.09052983


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




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


    POTLOK:  cpu time      1.5931: real time      1.6019
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     28.6935: real time     28.9207
 BZINTS: Fermi energy:   -5.480061;  120.000000 electrons
         Band energy:-0.158330E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      2.9583: real time      2.9793
    MIXING:  cpu time      0.2273: real time      0.2290
    --------------------------------------------
      LOOP:  cpu time     33.4804: real time     33.7391

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.4395676E-04  (-0.9180394E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5093925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248851     -0.699479 electrons x Angstroem
 Tr[quadrupol]     -1484.106314

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154502 eV
 added-field ion interaction         16.270610 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20397E-01    rms(broyden)= 0.20397E-01
  rms(prec ) = 0.22861E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3116
  6.6044  5.2348  4.3202  2.1717  2.1717  2.3509  2.3509  2.4786  2.2932  2.2932
  1.6012  1.6012  1.7648  0.9652  0.9652  1.3325  1.3325  1.1797  1.1797  1.2790
  1.0067  1.0067  0.6493  0.6493  0.7885  0.7885  0.7551  0.7551  0.3296  0.3296
  0.0156  0.0043  0.0014  0.1433  0.1433  0.2020  0.5988  0.5988  0.8122  0.3231
  0.7293  0.5474  0.5474  0.5156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.45585128
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.29607025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09761425
  PAW double counting   =     10800.15867971   -10825.03234577
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.30330505
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09048588 eV

  energy without entropy =     -237.09048588  energy(sigma->0) =     -237.09048588


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




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


    POTLOK:  cpu time      1.5949: real time      1.6035
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     27.1058: real time     27.3262
 BZINTS: Fermi energy:   -5.477624;  120.000000 electrons
         Band energy:-0.158333E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9827: real time      3.0024
    MIXING:  cpu time      0.2114: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time     31.9038: real time     32.1536

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.1324473E-03  (-0.4078170E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5093602 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250287     -0.700284 electrons x Angstroem
 Tr[quadrupol]     -1484.116777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154857 eV
 added-field ion interaction         16.289320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20204E-01    rms(broyden)= 0.20204E-01
  rms(prec ) = 0.22669E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3063
  5.8531  3.3497  3.8372  2.4802  2.4802  2.3992  2.3992  2.2686  2.2686  1.8583
  1.8583  1.4957  1.4957  1.6470  1.6470  0.7702  0.7702  1.1201  1.1201  1.1677
  1.1677  1.0006  1.0006  0.4769  0.4769  0.0697  0.1612  0.1612  0.0041  0.0296
  0.0296  0.8012  0.8012  0.7052  0.3642  0.5389  0.5389  0.5429  0.5429  0.5525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.47420583
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.28838382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09748386
  PAW double counting   =     10800.16013404   -10825.03375584
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.32912746
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09035343 eV

  energy without entropy =     -237.09035343  energy(sigma->0) =     -237.09035343


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




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


    POTLOK:  cpu time      1.5954: real time      1.6043
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.3341: real time     35.6259
 BZINTS: Fermi energy:   -5.469491;  120.000000 electrons
         Band energy:-0.158360E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      2.9657: real time      2.9835
    MIXING:  cpu time      0.2036: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time     40.1077: real time     40.4274

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4198587E-02  (-0.5522806E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4931933 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.265608     -0.708865 electrons x Angstroem
 Tr[quadrupol]     -1484.293019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158676 eV
 added-field ion interaction         16.488934 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88847E-01    rms(broyden)= 0.88846E-01
  rms(prec ) = 0.10395E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2741
  5.6377  2.8090  3.7897  2.5143  2.5143  2.3639  2.3639  2.3854  2.3854  2.0018
  2.0018  1.4765  1.4765  1.7111  1.7111  1.2286  1.2286  1.2100  0.7124  0.7124
  0.0445  0.1480  0.1480  0.0051  0.0293  0.0293  0.4620  0.4620  0.9685  0.9685
  0.7684  0.7684  0.8904  0.5523  0.5523  0.4909  0.4909  0.3999  0.6295  0.6295
  0.5655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.67000112
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.21693082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09587220
  PAW double counting   =     10800.08472586   -10824.95791756
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.59939276
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09455202 eV

  energy without entropy =     -237.09455202  energy(sigma->0) =     -237.09455202


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




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


    POTLOK:  cpu time      1.5938: real time      1.6030
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     36.8835: real time     37.1954
 BZINTS: Fermi energy:   -5.464231;  120.000000 electrons
         Band energy:-0.158379E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0039
    CHARGE:  cpu time      2.9837: real time      3.0024
    MIXING:  cpu time      0.2111: real time      0.2122
    --------------------------------------------
      LOOP:  cpu time     41.6823: real time     42.0234

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3011117E-02  (-0.1301942E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4931313 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.274308     -0.713738 electrons x Angstroem
 Tr[quadrupol]     -1484.482656

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160865 eV
 added-field ion interaction         16.602278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89130E-01    rms(broyden)= 0.89130E-01
  rms(prec ) = 0.10422E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2678
  5.4209  2.8325  3.1913  2.9227  2.9227  2.2491  2.2491  2.0926  2.0926  2.4020
  2.3022  1.6074  1.6074  1.7899  1.7899  1.1750  1.1750  1.1317  1.0481  1.0481
  0.6661  0.6661  0.1051  0.4632  0.4632  0.7795  0.7795  0.6775  0.6775  0.8944
  0.1310  0.1310  0.0058  0.0190  0.0574  0.5352  0.5352  0.2865  0.6145  0.6145
  0.5210  0.5755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.78115646
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.14207686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09379875
  PAW double counting   =     10799.90279260   -10824.77560915
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.78671487
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09756313 eV

  energy without entropy =     -237.09756313  energy(sigma->0) =     -237.09756313


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




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


    POTLOK:  cpu time      1.5943: real time      1.6033
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.3333: real time     33.6017
 BZINTS: Fermi energy:   -5.465977;  120.000000 electrons
         Band energy:-0.158371E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      2.9626: real time      2.9841
    MIXING:  cpu time      0.2204: real time      0.2222
    --------------------------------------------
      LOOP:  cpu time     38.1190: real time     38.4198

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.7782073E-03  (-0.3429548E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4932213 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.268984     -0.710756 electrons x Angstroem
 Tr[quadrupol]     -1484.297988

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159523 eV
 added-field ion interaction         16.532909 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89614E-01    rms(broyden)= 0.89614E-01
  rms(prec ) = 0.10466E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2643
  5.4028  2.9208  3.3092  2.9564  2.9564  2.3285  2.3285  2.4422  2.2690  1.9958
  1.9958  1.6081  1.6081  1.7908  1.7908  1.2971  1.2971  0.7049  0.7049  0.7013
  0.7013  1.1140  0.9893  0.9893  0.1357  0.4535  0.4535  0.1091  0.1091  0.0095
  0.0095  0.0078  0.7777  0.7777  0.8093  0.7242  0.7242  0.5622  0.5622  0.3767
  0.4847  0.4847  0.5928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.71312843
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.14557374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09456583
  PAW double counting   =     10800.00440791   -10824.87750740
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.71489591
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09678493 eV

  energy without entropy =     -237.09678493  energy(sigma->0) =     -237.09678493


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      1.5927: real time      1.6024
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.2647: real time     34.5294
 BZINTS: Fermi energy:   -5.466912;  120.000000 electrons
         Band energy:-0.158369E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      2.9849: real time      3.0041
    MIXING:  cpu time      0.2252: real time      0.2270
    --------------------------------------------
      LOOP:  cpu time     39.0761: real time     39.3716

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.4161790E-03  (-0.6396116E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4932531 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.267136     -0.709721 electrons x Angstroem
 Tr[quadrupol]     -1484.253346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159059 eV
 added-field ion interaction         16.508843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89838E-01    rms(broyden)= 0.89838E-01
  rms(prec ) = 0.10486E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2737
  5.4174  3.5602  3.3813  3.0018  3.0018  2.0769  2.0769  2.5326  2.2218  2.0046
  2.0046  1.7971  1.7971  1.8602  1.8602  1.2810  1.2810  0.9434  0.9434  1.1345
  0.9791  0.9791  0.7052  0.7052  0.7967  0.7967  0.4935  0.4935  0.0913  0.0061
  0.0367  0.0367  0.1096  0.1096  0.8220  0.7146  0.7146  0.4139  0.4139  0.5521
  0.5521  0.5183  0.5183  0.3048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.68952718
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.14889827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09468602
  PAW double counting   =     10800.02094668   -10824.89415482
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.68756548
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09636875 eV

  energy without entropy =     -237.09636875  energy(sigma->0) =     -237.09636875


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.5920: real time      1.6005
    SETDIJ:  cpu time      0.2436: real time      0.2445
     EDDAV:  cpu time     33.3260: real time     33.5915
 BZINTS: Fermi energy:   -5.469550;  120.000000 electrons
         Band energy:-0.158361E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9599: real time      2.9778
    MIXING:  cpu time      0.2119: real time      0.2130
    --------------------------------------------
      LOOP:  cpu time     38.3367: real time     38.6307

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1237816E-02  (-0.2873805E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4933399 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.263170     -0.707499 electrons x Angstroem
 Tr[quadrupol]     -1484.122965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158065 eV
 added-field ion interaction         16.457167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90114E-01    rms(broyden)= 0.90114E-01
  rms(prec ) = 0.10509E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2989
  4.9934  3.2573  2.5038  2.5038  2.9871  2.9871  2.8624  2.1870  2.1870  2.1708
  1.8899  1.8899  1.7242  1.7242  1.1483  1.1483  0.3307  1.2097  1.2097  1.0502
  1.0502  1.0995  1.0995  0.0061  0.0287  0.0461  0.0461  0.6877  0.6877  0.2083
  0.2083  0.4202  0.4202  0.7681  0.7681  0.4080  0.4080  0.6144  0.5087  0.5087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63884530
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.17236317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09485226
  PAW double counting   =     10800.03467157   -10824.90805291
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.61217393
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09513093 eV

  energy without entropy =     -237.09513093  energy(sigma->0) =     -237.09513093


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.5954: real time      1.6036
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.4386: real time     34.7080
 BZINTS: Fermi energy:   -5.468465;  120.000000 electrons
         Band energy:-0.158355E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9813: real time      2.9993
    MIXING:  cpu time      0.2061: real time      0.2071
    --------------------------------------------
      LOOP:  cpu time     39.2291: real time     39.5258

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3407649E-03  (-0.7813236E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4934622 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256009     -0.703489 electrons x Angstroem
 Tr[quadrupol]     -1483.788099

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156278 eV
 added-field ion interaction         16.363876 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91594E-01    rms(broyden)= 0.91594E-01
  rms(prec ) = 0.10644E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3133
  4.9830  3.5198  2.8390  2.8390  2.9198  2.9198  2.8570  2.1112  2.1112  2.1711
  1.7899  1.7899  1.8883  1.8883  1.1482  1.1482  1.1069  1.1069  1.2171  1.2171
  0.3356  1.1849  1.0567  0.5416  0.5416  0.6852  0.6852  0.0061  0.0266  0.0266
  0.1459  0.1459  0.7775  0.7144  0.7144  0.4368  0.4368  0.3199  0.5214  0.5214
  0.4511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.54734119
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.14607406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09540028
  PAW double counting   =     10800.14526753   -10825.01914853
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.54734804
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09547170 eV

  energy without entropy =     -237.09547170  energy(sigma->0) =     -237.09547170


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.5909: real time      1.5998
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     30.2097: real time     30.4556
 BZINTS: Fermi energy:   -5.467983;  120.000000 electrons
         Band energy:-0.158357E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9593: real time      2.9808
    MIXING:  cpu time      0.2119: real time      0.2129
    --------------------------------------------
      LOOP:  cpu time     34.9800: real time     35.2574

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.3610139E-03  (-0.8339734E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4934094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257911     -0.704554 electrons x Angstroem
 Tr[quadrupol]     -1483.864621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156751 eV
 added-field ion interaction         16.388647 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91317E-01    rms(broyden)= 0.91317E-01
  rms(prec ) = 0.10619E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3176
  3.8389  4.8354  3.0009  3.0009  2.9056  2.6985  2.6985  2.2887  2.2887  2.1319
  1.8909  1.8909  1.8257  1.8257  1.1612  1.1612  0.4087  1.3344  1.3344  1.0679
  1.0679  0.8613  0.8613  1.0173  1.0173  0.0209  0.0209  0.0107  0.1159  0.1159
  0.5183  0.5183  0.6445  0.6445  0.3132  0.4254  0.4254  0.7366  0.7366  0.6615
  0.5093  0.5093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.57163848
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.14549377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09520469
  PAW double counting   =     10800.10659696   -10824.98031320
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.57255582
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09583271 eV

  energy without entropy =     -237.09583271  energy(sigma->0) =     -237.09583271


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      1.5914: real time      1.5999
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.9935: real time     34.2582
 BZINTS: Fermi energy:   -5.465517;  120.000000 electrons
         Band energy:-0.158350E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9834: real time      3.0013
    MIXING:  cpu time      0.2181: real time      0.2197
    --------------------------------------------
      LOOP:  cpu time     38.7940: real time     39.0867

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.8394646E-03  (-0.5147954E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4935054 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.254441     -0.702610 electrons x Angstroem
 Tr[quadrupol]     -1483.590388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155888 eV
 added-field ion interaction         16.343446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91450E-01    rms(broyden)= 0.91450E-01
  rms(prec ) = 0.10632E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3278
  5.1435  3.7838  2.5321  3.0171  3.0171  2.8807  2.1727  2.1727  2.3258  2.3258
  2.0759  2.0759  1.8854  1.8854  0.9841  0.9841  1.5667  1.3957  1.3957  1.0514
  1.0514  1.0066  1.0066  0.0983  0.4883  0.4883  0.9971  0.9971  0.0055  0.0172
  0.1079  0.1079  0.6596  0.6596  0.1715  0.4893  0.4893  0.3751  0.5497  0.5497
  0.7201  0.7201  0.6673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.52730110
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.17411816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09599564
  PAW double counting   =     10800.24859091   -10825.12265993
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.49919276
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09499324 eV

  energy without entropy =     -237.09499324  energy(sigma->0) =     -237.09499324


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.5956: real time      1.6042
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.8828: real time     33.1434
 BZINTS: Fermi energy:   -5.469113;  120.000000 electrons
         Band energy:-0.158349E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      2.9679: real time      2.9871
    MIXING:  cpu time      0.2284: real time      0.2299
    --------------------------------------------
      LOOP:  cpu time     37.6832: real time     37.9732

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.2315945E-04  (-0.4392274E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4935071 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253968     -0.702345 electrons x Angstroem
 Tr[quadrupol]     -1483.540645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155770 eV
 added-field ion interaction         16.337275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91555E-01    rms(broyden)= 0.91555E-01
  rms(prec ) = 0.10641E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3187
  5.1439  4.1943  2.6074  3.0700  3.0700  2.8918  2.2254  2.2254  2.3632  2.3632
  2.1515  2.0349  1.8819  1.8819  0.9367  0.9367  1.5121  1.4066  1.4066  1.0557
  1.0557  1.0079  1.0079  0.5468  0.5468  1.0390  1.0390  0.0775  0.0891  0.0891
  0.0174  0.0063  0.1451  0.1451  0.6531  0.6531  0.3507  0.4892  0.4892  0.5481
  0.5481  0.7241  0.7241  0.6700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.52124741
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.17376588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09605218
  PAW double counting   =     10800.26141502   -10825.13554365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.49346511
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09497009 eV

  energy without entropy =     -237.09497009  energy(sigma->0) =     -237.09497009


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      1.5913: real time      1.6000
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     31.7502: real time     32.0114
 BZINTS: Fermi energy:   -5.465225;  120.000000 electrons
         Band energy:-0.158356E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9844: real time      3.0069
    MIXING:  cpu time      0.2102: real time      0.2115
    --------------------------------------------
      LOOP:  cpu time     36.5441: real time     36.8379

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1659187E-02  (-0.1976083E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4934191 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257418     -0.704278 electrons x Angstroem
 Tr[quadrupol]     -1483.637934

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156629 eV
 added-field ion interaction         16.382228 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91153E-01    rms(broyden)= 0.91153E-01
  rms(prec ) = 0.10606E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3063
  3.7519  3.7519  1.7999  3.0197  3.0197  2.8162  2.8162  2.2580  1.7436  1.7436
  2.0044  2.0044  1.9436  1.7290  1.7290  1.3652  1.2966  1.2966  1.0003  1.0003
  1.1776  0.9111  0.9111  0.0723  0.0723  0.0176  0.0176  0.0361  0.0747  0.5941
  0.5941  0.9718  0.3625  0.3625  0.6651  0.6651  0.6058  0.6058  0.6710  0.7746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.56534257
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.15471598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09572685
  PAW double counting   =     10800.24009332   -10825.11408870
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.55807728
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09662927 eV

  energy without entropy =     -237.09662927  energy(sigma->0) =     -237.09662927


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.5915: real time      1.6013
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     29.5121: real time     29.7679
 BZINTS: Fermi energy:   -5.471146;  120.000000 electrons
         Band energy:-0.158353E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9649: real time      2.9875
    MIXING:  cpu time      0.2052: real time      0.2071
    --------------------------------------------
      LOOP:  cpu time     34.2813: real time     34.5714

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.9558544E-03  (-0.1250976E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4934755 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257378     -0.704255 electrons x Angstroem
 Tr[quadrupol]     -1483.536335

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156619 eV
 added-field ion interaction         16.381706 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91238E-01    rms(broyden)= 0.91238E-01
  rms(prec ) = 0.10612E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3406
  4.4691  4.4691  1.7362  2.9720  2.9720  3.0972  2.5803  2.5803  2.3227  2.0622
  2.0622  1.5502  1.5502  1.7933  1.7113  1.2318  1.2318  1.3138  1.3138  1.3425
  0.2882  0.2882  0.8667  0.8667  0.0503  0.0013  0.0126  0.0378  0.0984  0.5777
  0.5777  0.9199  0.9199  0.9324  0.6965  0.6965  0.3609  0.5462  0.5462  0.6599
  0.6599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.56483002
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.18353834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09587662
  PAW double counting   =     10800.26973985   -10825.14380768
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.52786383
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09567342 eV

  energy without entropy =     -237.09567342  energy(sigma->0) =     -237.09567342


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.5939: real time      1.6034
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     33.0668: real time     33.3412
 BZINTS: Fermi energy:   -5.465237;  120.000000 electrons
         Band energy:-0.158367E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9811: real time      3.0017
    MIXING:  cpu time      0.2104: real time      0.2117
    --------------------------------------------
      LOOP:  cpu time     37.8607: real time     38.1666

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.6554193E-03  (-0.1368663E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4933426 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.266702     -0.709478 electrons x Angstroem
 Tr[quadrupol]     -1484.185170

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158950 eV
 added-field ion interaction         16.503186 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90019E-01    rms(broyden)= 0.90019E-01
  rms(prec ) = 0.10500E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3697
  5.1365  5.1365  1.7079  2.4708  2.4708  2.9756  2.8109  2.8109  2.4142  0.5934
  2.0157  2.0157  1.7048  1.7048  1.6358  1.6358  1.2978  1.2978  1.0503  1.0503
  1.4304  1.2167  1.2167  0.6199  0.6199  0.0678  0.0796  0.0796  0.0062  0.0195
  0.7490  0.7490  0.8925  0.8925  0.5990  0.5990  0.4015  0.8339  0.6046  0.6046
  0.6783  0.6287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.68397852
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.15906451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09470358
  PAW double counting   =     10800.33441478   -10825.20834821
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.67110294
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09632884 eV

  energy without entropy =     -237.09632884  energy(sigma->0) =     -237.09632884


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.6678: real time      1.6776
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     31.5371: real time     32.0366
 BZINTS: Fermi energy:   -5.468516;  120.000000 electrons
         Band energy:-0.158354E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9631: real time      2.9811
    MIXING:  cpu time      0.2194: real time      0.2211
    --------------------------------------------
      LOOP:  cpu time     36.3982: real time     36.9273

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.8831773E-03  (-0.8661464E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4934001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260731     -0.706133 electrons x Angstroem
 Tr[quadrupol]     -1483.677472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157455 eV
 added-field ion interaction         16.425391 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89758E-01    rms(broyden)= 0.89758E-01
  rms(prec ) = 0.10481E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3811
  5.3930  5.3930  1.4780  2.7703  2.7703  2.9655  2.8944  2.8944  2.4222  2.0301
  2.0301  1.7550  1.7550  1.6422  1.6422  1.2231  1.2231  1.4403  1.2776  1.2776
  0.1798  0.1798  0.9236  0.9236  0.0019  0.0053  0.0642  0.0642  1.0741  1.0741
  0.7945  0.7945  0.8523  0.8523  0.5655  0.5655  0.3941  0.3941  0.8654  0.5846
  0.5846  0.7212  0.6517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.60767832
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.20964361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09621010
  PAW double counting   =     10800.27424545   -10825.14814554
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.54488032
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09544566 eV

  energy without entropy =     -237.09544566  energy(sigma->0) =     -237.09544566


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.5945: real time      1.6027
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     28.4215: real time     28.6964
 BZINTS: Fermi energy:   -5.467587;  120.000000 electrons
         Band energy:-0.158353E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9844: real time      3.0030
    MIXING:  cpu time      0.2320: real time      0.2332
    --------------------------------------------
      LOOP:  cpu time     33.2408: real time     33.5436

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.3112887E-04  (-0.3442720E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4933928 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.259921     -0.705680 electrons x Angstroem
 Tr[quadrupol]     -1483.613194

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157253 eV
 added-field ion interaction         16.414841 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89723E-01    rms(broyden)= 0.89723E-01
  rms(prec ) = 0.10479E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3532
  5.4006  5.4006  1.5085  2.9730  2.9021  2.9021  2.6424  2.6424  2.4377  2.0244
  2.0244  1.7417  1.7417  0.4676  1.6338  1.6338  1.0018  1.0018  1.4594  1.3061
  1.3061  1.0875  1.0875  1.0835  1.0835  0.0577  0.0056  0.0252  0.0555  0.7373
  0.7373  0.8665  0.8665  0.3319  0.3319  0.1549  0.5426  0.5426  0.3756  0.8477
  0.6095  0.6095  0.7174  0.6305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.59733145
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.21545171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09648178
  PAW double counting   =     10800.27182077   -10825.14570373
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.52898305
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09541453 eV

  energy without entropy =     -237.09541453  energy(sigma->0) =     -237.09541453


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.5941: real time      1.6029
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     27.5673: real time     27.7767
 BZINTS: Fermi energy:   -5.467470;  120.000000 electrons
         Band energy:-0.158350E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0037
    CHARGE:  cpu time      2.9666: real time      2.9847
    MIXING:  cpu time      0.2103: real time      0.2113
    --------------------------------------------
      LOOP:  cpu time     32.3463: real time     32.5838

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.3370848E-03  (-0.2570578E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4934041 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.258561     -0.704918 electrons x Angstroem
 Tr[quadrupol]     -1483.536649

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156913 eV
 added-field ion interaction         16.397115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89703E-01    rms(broyden)= 0.89703E-01
  rms(prec ) = 0.10477E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3529
  4.6585  4.6585  0.9900  1.3656  1.3656  1.9294  1.9294  2.5741  2.5741  2.5366
  2.1510  2.1510  2.4098  1.9456  1.9456  1.8903  1.8903  0.6139  0.6139  0.9971
  0.9971  1.2013  1.2013  1.1971  0.0086  0.0204  0.0204  0.1622  0.1622  1.0180
  1.0180  0.7560  0.7560  0.6353  0.6353  0.6954  0.6954  0.4886  0.6938  0.5643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.57994470
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.22692844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09681569
  PAW double counting   =     10800.28171501   -10825.15560494
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.50010943
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09507745 eV

  energy without entropy =     -237.09507745  energy(sigma->0) =     -237.09507745


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.5910: real time      1.5993
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     33.9804: real time     34.2427
 BZINTS: Fermi energy:   -5.467326;  120.000000 electrons
         Band energy:-0.158304E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      2.9866: real time      3.0052
    MIXING:  cpu time      0.2030: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time     38.7697: real time     39.0600

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2735904E-02  (-0.7898399E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4987890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.239478     -0.694230 electrons x Angstroem
 Tr[quadrupol]     -1481.936111

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152191 eV
 added-field ion interaction         16.148497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61410E-01    rms(broyden)= 0.61410E-01
  rms(prec ) = 0.70850E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3651
  4.6109  4.6109  2.8365  2.8365  2.8901  2.8901  2.5702  2.2217  2.2217  2.3021
  0.5808  0.5808  1.8701  1.8701  1.8721  1.8721  1.2752  1.2752  1.2380  1.2380
  0.8647  0.8647  0.4307  0.4307  1.1900  1.0813  1.0813  0.0038  0.0157  0.0267
  0.2099  0.2099  0.7607  0.7607  0.6402  0.6402  0.6721  0.6721  0.6510  0.5817
  0.5176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.33604865
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.44878624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10283197
  PAW double counting   =     10800.36349159   -10825.23706470
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.03795276
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09234154 eV

  energy without entropy =     -237.09234154  energy(sigma->0) =     -237.09234154


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.5877: real time      1.5956
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     36.2130: real time     36.4907
 BZINTS: Fermi energy:   -5.464255;  120.000000 electrons
         Band energy:-0.158276E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      2.9658: real time      2.9837
    MIXING:  cpu time      0.2144: real time      0.2156
    --------------------------------------------
      LOOP:  cpu time     40.9900: real time     41.2947

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3398427E-03  (-0.3506277E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4987797 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.227156     -0.687328 electrons x Angstroem
 Tr[quadrupol]     -1480.629853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149180 eV
 added-field ion interaction         15.987961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61449E-01    rms(broyden)= 0.61449E-01
  rms(prec ) = 0.71025E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3979
  5.0905  5.0905  3.2331  3.2331  2.8097  2.8097  1.2140  2.4459  2.4459  0.7783
  1.9587  1.9587  1.9265  1.9265  1.8181  1.8181  0.8323  0.8323  1.3876  1.2019
  1.2019  1.1537  1.1537  0.7796  0.7796  0.2272  0.2272  0.0033  0.0144  0.0253
  1.1931  0.1815  0.7601  0.7601  0.8338  0.8338  0.8518  0.6286  0.6286  0.4333
  0.6157  0.6157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.17852312
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.57608189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10736562
  PAW double counting   =     10800.39821074   -10825.27151237
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.75827654
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09268139 eV

  energy without entropy =     -237.09268139  energy(sigma->0) =     -237.09268139


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.5909: real time      1.5995
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.9617: real time     34.2332
 BZINTS: Fermi energy:   -5.468334;  120.000000 electrons
         Band energy:-0.158317E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9895: real time      3.0080
    MIXING:  cpu time      0.2186: real time      0.2198
    --------------------------------------------
      LOOP:  cpu time     38.7687: real time     39.0684

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1267017E-03  (-0.5858702E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4986160 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.246270     -0.698034 electrons x Angstroem
 Tr[quadrupol]     -1482.435692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153864 eV
 added-field ion interaction         16.236991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61591E-01    rms(broyden)= 0.61591E-01
  rms(prec ) = 0.71152E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4727
  6.5885  6.5885  3.6621  3.6621  0.8100  0.8100  2.5211  2.2371  2.2371  2.2005
  2.2005  1.6680  1.6680  2.1689  2.0250  2.0250  1.7998  1.7998  1.1780  1.1780
  0.7696  0.7696  1.2124  1.1236  1.1236  0.0067  0.0122  0.0238  0.1955  0.1955
  1.1275  0.4222  0.4222  0.8574  0.8574  0.8538  0.7208  0.7208  0.6073  0.6073
  0.4909  0.4909  0.6868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.42287029
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.40649609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10064471
  PAW double counting   =     10800.16360895   -10825.03679912
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.16572678
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09280809 eV

  energy without entropy =     -237.09280809  energy(sigma->0) =     -237.09280809


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.5913: real time      1.5997
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.1993: real time     34.4791
 BZINTS: Fermi energy:   -5.470172;  120.000000 electrons
         Band energy:-0.158322E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      2.9644: real time      2.9837
    MIXING:  cpu time      0.2273: real time      0.2290
    --------------------------------------------
      LOOP:  cpu time     38.9902: real time     39.2995

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.5460789E-03  (-0.8623572E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4987559 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248297     -0.699169 electrons x Angstroem
 Tr[quadrupol]     -1482.767387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154364 eV
 added-field ion interaction         16.263392 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61707E-01    rms(broyden)= 0.61707E-01
  rms(prec ) = 0.71019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4738
  7.0147  7.0147  3.6738  3.6738  1.1634  1.1634  2.5146  2.2649  2.2649  1.9137
  1.9137  1.6384  1.6384  2.1587  2.0209  2.0209  1.9497  1.1863  1.1863  1.5118
  0.7866  0.7866  1.2722  1.1692  1.1692  0.4600  0.4600  0.0059  0.0229  0.0184
  0.1821  0.1821  0.1682  1.1571  0.8035  0.8035  0.8572  0.8572  0.6068  0.6068
  0.5216  0.5216  0.8531  0.6886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44877001
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.37365941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09941114
  PAW double counting   =     10800.14453207   -10825.01784338
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.22256239
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09226201 eV

  energy without entropy =     -237.09226201  energy(sigma->0) =     -237.09226201


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.5916: real time      1.6006
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     32.6337: real time     32.9233
 BZINTS: Fermi energy:   -5.471818;  120.000000 electrons
         Band energy:-0.158333E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      2.9914: real time      3.0096
    MIXING:  cpu time      0.2115: real time      0.2126
    --------------------------------------------
      LOOP:  cpu time     37.4366: real time     37.7545

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.2345005E-03  (-0.4665017E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4987121 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253559     -0.702116 electrons x Angstroem
 Tr[quadrupol]     -1483.315301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155669 eV
 added-field ion interaction         16.331950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61356E-01    rms(broyden)= 0.61356E-01
  rms(prec ) = 0.70671E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6676
 16.6908  3.4994  3.4994  1.2589  2.8590  2.6375  2.6375  1.9418  1.9418  2.2896
  2.2896  2.1814  0.3407  1.5556  1.5556  1.7761  1.7761  1.6604  1.6604  1.0173
  1.0173  0.0024  0.0160  0.0446  0.0915  0.7242  0.7242  1.0881  0.9379  0.9379
  0.7997  0.7997  0.6619  0.6619  0.4586  0.4586  0.4669  0.4669  0.7227  0.5526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.51602414
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.33488025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09800482
  PAW double counting   =     10800.12298009   -10824.99619912
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.32704713
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09202751 eV

  energy without entropy =     -237.09202751  energy(sigma->0) =     -237.09202751


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.5925: real time      1.6019
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.5873: real time     34.9068
 BZINTS: Fermi energy:   -5.479656;  120.000000 electrons
         Band energy:-0.158349E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9606: real time      2.9775
    MIXING:  cpu time      0.2055: real time      0.2067
    --------------------------------------------
      LOOP:  cpu time     39.3542: real time     39.7013

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.2435799E-02  (-0.2382979E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5091976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.260965     -0.706264 electrons x Angstroem
 Tr[quadrupol]     -1484.597357

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157513 eV
 added-field ion interaction         16.428437 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18473E-01    rms(broyden)= 0.18470E-01
  rms(prec ) = 0.20934E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6804
 18.3031  3.6352  3.6352  2.4204  2.4204  2.4778  2.4778  2.5270  2.5270  2.0533
  2.0533  1.8406  1.8406  1.8778  0.5162  0.5162  1.3886  1.3886  1.4661  1.0658
  1.0658  0.0025  0.0139  0.1017  0.1017  0.3609  0.3609  0.8130  0.8130  1.0514
  1.0514  0.8193  0.8193  0.6031  0.6031  0.4937  0.5378  0.5378  0.6514  0.7302
  0.9334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.61066682
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.26311525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09480182
  PAW double counting   =     10799.98398240   -10824.85705263
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.48796481
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08959171 eV

  energy without entropy =     -237.08959171  energy(sigma->0) =     -237.08959171


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.5951: real time      1.6035
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.9711: real time     36.2714
 BZINTS: Fermi energy:   -5.473440;  120.000000 electrons
         Band energy:-0.158353E+04;  BLOECHL correction:   -0.003669
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      3.0362: real time      3.0562
    MIXING:  cpu time      0.2107: real time      0.2120
    --------------------------------------------
      LOOP:  cpu time     40.8264: real time     41.1564

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5211013E-02  (-0.2033154E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5014073 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.265343     -0.708716 electrons x Angstroem
 Tr[quadrupol]     -1484.512296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158609 eV
 added-field ion interaction         16.485472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44107E-01    rms(broyden)= 0.44107E-01
  rms(prec ) = 0.53961E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6166
 15.0701  3.8454  3.8454  2.9734  2.9734  2.7203  2.7203  2.5579  2.5579  2.2632
  2.2632  0.5518  1.7006  1.7006  1.6186  1.6186  1.3330  1.3330  1.0098  1.0098
  1.1863  1.1863  0.4991  0.4991  0.0811  0.1722  0.1722  0.0029  0.0205  0.0560
  0.8083  0.8083  0.9813  0.9132  0.5735  0.5735  0.4526  0.5650  0.5650  0.6990
  0.6990  0.7171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.66660614
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.28223784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09617255
  PAW double counting   =     10799.92654203   -10824.79909727
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.53187827
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09480272 eV

  energy without entropy =     -237.09480272  energy(sigma->0) =     -237.09480272


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.5982: real time      1.6068
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.1264: real time     35.3929
 BZINTS: Fermi energy:   -5.474864;  120.000000 electrons
         Band energy:-0.158385E+04;  BLOECHL correction:   -0.003286
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      3.0177: real time      3.0351
    MIXING:  cpu time      0.2225: real time      0.2237
    --------------------------------------------
      LOOP:  cpu time     39.9770: real time     40.2708

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.4993155E-03  (-0.1023011E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4981362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.277654     -0.715612 electrons x Angstroem
 Tr[quadrupol]     -1486.202934

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161711 eV
 added-field ion interaction         16.645873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67407E-01    rms(broyden)= 0.67407E-01
  rms(prec ) = 0.81230E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6217
 15.0274  3.5387  3.5387  3.4536  3.4536  3.1137  3.1137  2.4804  2.4804  2.1541
  2.1541  0.7854  1.6849  1.6849  1.6596  1.6596  1.5938  1.3059  1.3059  1.0723
  1.0723  0.9012  0.9012  0.6028  0.6028  0.0843  0.0025  0.0178  0.1537  0.1537
  0.3046  0.3046  0.9288  0.9288  0.7657  0.7657  0.3579  0.6395  0.6395  0.5636
  0.5636  0.5374  0.6798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.82390567
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.11324590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09136779
  PAW double counting   =     10799.75609753   -10824.62834868
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.85316977
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09430341 eV

  energy without entropy =     -237.09430341  energy(sigma->0) =     -237.09430341


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.5937: real time      1.6022
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     36.8590: real time     37.1631
 BZINTS: Fermi energy:   -5.478810;  120.000000 electrons
         Band energy:-0.158380E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      2.9735: real time      3.0048
    MIXING:  cpu time      0.2267: real time      0.2281
    --------------------------------------------
      LOOP:  cpu time     41.6615: real time     42.0069

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4207348E-02  (-0.1244737E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4987633 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.270952     -0.711858 electrons x Angstroem
 Tr[quadrupol]     -1486.215384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160018 eV
 added-field ion interaction         16.558554 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60535E-01    rms(broyden)= 0.60533E-01
  rms(prec ) = 0.69602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5917
 12.3087  4.2221  4.2221  3.3361  3.3361  3.3560  3.3560  2.3404  2.3404  1.7618
  1.7618  0.9279  0.9279  1.8627  1.8627  1.8956  1.7699  1.7699  1.5113  1.5113
  1.2913  1.2913  0.0027  0.0112  0.0353  0.0979  0.3063  0.3063  0.2010  0.8897
  0.8897  0.7669  0.7669  0.6186  0.6186  0.8318  0.8318  0.3190  0.6315  0.6315
  0.6810  0.5663  0.5663  0.5005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.73827818
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.07463975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09140053
  PAW double counting   =     10799.94695862   -10824.81998008
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.80120350
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09009606 eV

  energy without entropy =     -237.09009606  energy(sigma->0) =     -237.09009606


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.5957: real time      1.6055
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.0001: real time     34.2701
 BZINTS: Fermi energy:   -5.479777;  120.000000 electrons
         Band energy:-0.158364E+04;  BLOECHL correction:   -0.003461
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      3.0165: real time      3.0375
    MIXING:  cpu time      0.2110: real time      0.2126
    --------------------------------------------
      LOOP:  cpu time     38.8365: real time     39.1391

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2543899E-02  (-0.2915017E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5046532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.270120     -0.711392 electrons x Angstroem
 Tr[quadrupol]     -1485.622391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159809 eV
 added-field ion interaction         16.547710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21280E-01    rms(broyden)= 0.21278E-01
  rms(prec ) = 0.27310E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6055
  8.6698  8.6698  3.8258  3.8258  2.0517  2.0517  2.6117  2.6117  2.4433  2.2296
  2.2296  2.0164  1.4377  1.4377  1.5775  1.5519  1.5519  1.0416  1.0416  0.9850
  0.9850  0.7666  0.7666  0.4811  0.4811  0.0178  0.0178  0.0031  0.0966  0.2632
  0.2632  0.3183  0.9482  0.7748  0.7748  0.7606  0.7606  0.6140  0.6140  0.6492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.72764438
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.23208358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09402059
  PAW double counting   =     10799.97250336   -10824.84528349
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.63853117
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09263996 eV

  energy without entropy =     -237.09263996  energy(sigma->0) =     -237.09263996


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.5975: real time      1.6067
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     35.0979: real time     35.3854
 BZINTS: Fermi energy:   -5.487010;  120.000000 electrons
         Band energy:-0.158357E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      2.9859: real time      3.0060
    MIXING:  cpu time      0.2027: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time     39.8926: real time     40.2105

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.3063405E-02  (-0.1383262E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5094453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.266971     -0.709628 electrons x Angstroem
 Tr[quadrupol]     -1485.638420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159018 eV
 added-field ion interaction         16.506691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19323E-01    rms(broyden)= 0.19323E-01
  rms(prec ) = 0.21906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7592
 19.2221  4.2306  3.9431  3.9431  2.3709  2.3709  2.7895  2.7895  2.0943  2.0943
  1.8195  1.8195  1.8041  1.8041  1.6078  1.4630  1.1437  1.1437  1.2770  1.2770
  1.0478  1.0478  0.0019  0.0136  0.0136  0.1132  0.4520  0.4520  0.4811  0.4811
  0.3054  0.3054  0.7900  0.7900  0.7647  0.7647  0.6823  0.6823  0.6901  0.6901
  0.5507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.68741575
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.25479503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09285733
  PAW double counting   =     10800.04847236   -10824.92181935
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.57079756
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08957655 eV

  energy without entropy =     -237.08957655  energy(sigma->0) =     -237.08957655


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.6002: real time      1.6094
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     32.4284: real time     32.7155
 BZINTS: Fermi energy:   -5.481493;  120.000000 electrons
         Band energy:-0.158360E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0042: real time      0.0043
    CHARGE:  cpu time      2.9736: real time      2.9906
    MIXING:  cpu time      0.2128: real time      0.2140
    --------------------------------------------
      LOOP:  cpu time     37.2240: real time     37.5384

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.3676563E-03  (-0.1633099E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5090202 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.270177     -0.711424 electrons x Angstroem
 Tr[quadrupol]     -1485.532981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159823 eV
 added-field ion interaction         16.548455 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17174E-01    rms(broyden)= 0.17174E-01
  rms(prec ) = 0.19613E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8629
 22.7812  3.4036  3.4036  3.8868  3.8868  3.7349  2.9311  2.9311  2.2394  1.8310
  1.8310  1.9366  1.8868  1.6579  1.5848  1.5848  1.1154  1.1154  1.2363  1.2363
  1.0214  1.0214  0.8840  0.8840  0.0017  0.0135  0.0135  0.5942  0.5942  0.1140
  0.3741  0.3741  0.2771  0.2771  0.8030  0.8030  0.8436  0.6793  0.6793  0.6971
  0.5388  0.5388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.72837463
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.26331764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09354755
  PAW double counting   =     10800.07426980   -10824.94743097
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.60374220
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08920890 eV

  energy without entropy =     -237.08920890  energy(sigma->0) =     -237.08920890


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.6014: real time      1.6098
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.7909: real time     34.0878
 BZINTS: Fermi energy:   -5.474494;  120.000000 electrons
         Band energy:-0.158367E+04;  BLOECHL correction:   -0.002894
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0354: real time      3.0542
    MIXING:  cpu time      0.2191: real time      0.2203
    --------------------------------------------
      LOOP:  cpu time     38.6598: real time     38.9853

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4888208E-02  (-0.2631839E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4975963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.277339     -0.715435 electrons x Angstroem
 Tr[quadrupol]     -1485.484466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161631 eV
 added-field ion interaction         16.641770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70787E-01    rms(broyden)= 0.70787E-01
  rms(prec ) = 0.85316E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8217
 20.7818  4.4522  4.4522  3.4128  3.4128  3.2775  3.2775  2.5748  2.2892  2.0683
  2.0683  1.7526  1.7526  1.7934  1.7934  1.7038  1.0692  1.0692  1.2248  1.2248
  1.2431  0.6862  0.6862  0.0016  0.0107  0.0107  0.9857  0.9857  0.1148  0.3719
  0.3719  0.2462  0.2462  0.8231  0.8231  0.7848  0.7848  0.5810  0.5810  0.5464
  0.5464  0.7262  0.7262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.81988155
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.29933887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09448267
  PAW double counting   =     10800.04016916   -10824.91282079
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.66556076
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09409710 eV

  energy without entropy =     -237.09409710  energy(sigma->0) =     -237.09409710


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.5968: real time      1.6054
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     32.6754: real time     32.9305
 BZINTS: Fermi energy:   -5.479303;  120.000000 electrons
         Band energy:-0.158365E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      2.9569: real time      2.9779
    MIXING:  cpu time      0.2272: real time      0.2288
    --------------------------------------------
      LOOP:  cpu time     37.4650: real time     37.7513

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.4251286E-02  (-0.1087821E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4986809 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.273574     -0.713327 electrons x Angstroem
 Tr[quadrupol]     -1485.756736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160679 eV
 added-field ion interaction         16.592720 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59957E-01    rms(broyden)= 0.59955E-01
  rms(prec ) = 0.69126E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7635
 19.4415  4.5277  4.5277  3.3272  3.3272  3.1154  3.1154  2.4584  2.4584  2.0905
  2.0905  2.1189  1.6368  1.6368  1.6757  1.6757  1.6149  1.2867  1.2867  1.0005
  1.0005  0.0016  0.0221  0.0221  0.0710  0.3707  0.3707  0.2528  0.2528  0.8333
  0.8333  0.6502  0.6502  0.9751  0.9751  0.3439  0.8262  0.8262  0.5993  0.5993
  0.7054  0.7054  0.6466  0.6466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.77178368
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.25913925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09348623
  PAW double counting   =     10800.03385054   -10824.90683720
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.65207977
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08984582 eV

  energy without entropy =     -237.08984582  energy(sigma->0) =     -237.08984582


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.6196: real time      1.6288
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     32.4345: real time     32.7131
 BZINTS: Fermi energy:   -5.480682;  120.000000 electrons
         Band energy:-0.158369E+04;  BLOECHL correction:   -0.003211
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      3.0260: real time      3.0468
    MIXING:  cpu time      0.2133: real time      0.2150
    --------------------------------------------
      LOOP:  cpu time     37.3075: real time     37.6178

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2338870E-02  (-0.1669172E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5024068 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.279293     -0.716530 electrons x Angstroem
 Tr[quadrupol]     -1486.047130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162126 eV
 added-field ion interaction         16.667231 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37577E-01    rms(broyden)= 0.37576E-01
  rms(prec ) = 0.46122E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5531
  9.8894  4.4158  4.4158  4.3706  0.8842  1.5273  1.5273  2.3178  2.3178  2.4194
  2.4194  2.3733  1.8401  1.8401  1.8818  1.1874  1.1874  1.2326  1.2326  1.1972
  1.1972  1.0504  1.0504  0.0001  0.0052  0.1305  0.1305  0.7297  0.7297  0.5330
  0.5330  0.3169  0.4032  0.4032  0.8662  0.8662  0.5487  0.5734  0.7902  0.7902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.84484786
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.30061927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09270692
  PAW double counting   =     10799.96918423   -10824.84201293
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.68538144
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09218469 eV

  energy without entropy =     -237.09218469  energy(sigma->0) =     -237.09218469


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.5955: real time      1.6038
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     35.7815: real time     36.0732
 BZINTS: Fermi energy:   -5.577799;  120.000000 electrons
         Band energy:-0.159193E+04;  BLOECHL correction:   -0.016249
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0152: real time      3.0367
    MIXING:  cpu time      0.2046: real time      0.2066
    --------------------------------------------
      LOOP:  cpu time     40.6099: real time     40.9336

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1155172E+01  (-0.9117728E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3771169 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.635985     -0.916312 electrons x Angstroem
 Tr[quadrupol]     -1519.457021

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.265137 eV
 added-field ion interaction         21.314373 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55404E+00    rms(broyden)= 0.55404E+00
  rms(prec ) = 0.74966E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4001
  4.3791  4.3791  4.6000  4.6000  1.9609  1.9609  2.6439  2.6439  0.7858  2.1299
  2.1299  2.0110  2.0110  1.8438  1.8438  1.0569  1.0569  1.3170  1.3170  1.1071
  1.1071  1.1247  1.1247  0.7141  0.7141  0.0136  0.0005  0.0056  0.1315  0.1315
  0.8347  0.8347  0.4461  0.4461  0.3310  0.3310  0.4916  0.5553  0.6387  0.7678
  0.8812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.38897915
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.67567503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.00735637
  PAW double counting   =     10797.15201077   -10822.02116261
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.92795547
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.24735687 eV

  energy without entropy =     -238.24735687  energy(sigma->0) =     -238.24735687


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      1.6154: real time      1.6249
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     35.5915: real time     35.8611
 BZINTS: Fermi energy:   -5.532592;  120.000000 electrons
         Band energy:-0.158662E+04;  BLOECHL correction:   -0.001921
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0255: real time      3.0432
    MIXING:  cpu time      0.2129: real time      0.2140
    --------------------------------------------
      LOOP:  cpu time     40.4587: real time     40.7567

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.1065217E+01  (-0.3346323E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4874859 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.409711     -0.789577 electrons x Angstroem
 Tr[quadrupol]     -1500.771555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196866 eV
 added-field ion interaction         18.366367 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64658E-01    rms(broyden)= 0.64644E-01
  rms(prec ) = 0.10866E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3470
  4.1502  4.1502  3.9993  1.7625  2.9723  2.9723  1.9343  1.9343  2.4631  2.4631
  2.3867  2.3867  1.9006  1.9006  1.7687  1.0159  1.0159  1.1254  1.1254  1.2856
  1.2856  1.1354  1.1354  0.1890  0.1890  0.0182  0.0250  0.0006  0.0057  0.6790
  0.6790  0.8648  0.8648  0.4302  0.4302  0.3742  0.3742  0.7620  0.7620  0.4660
  0.5607  0.6282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.50924367
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.07948530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05177308
  PAW double counting   =     10798.98069239   -10823.85301797
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.62043558
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.18213977 eV

  energy without entropy =     -237.18213977  energy(sigma->0) =     -237.18213977


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      1.5887: real time      1.5972
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     35.7930: real time     36.0757
 BZINTS: Fermi energy:   -5.440821;  120.000000 electrons
         Band energy:-0.158268E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      2.9683: real time      2.9871
    MIXING:  cpu time      0.2195: real time      0.2207
    --------------------------------------------
      LOOP:  cpu time     40.5779: real time     40.8891

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.8004717E-01  (-0.2827996E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101908 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.156298     -0.647640 electrons x Angstroem
 Tr[quadrupol]     -1483.837331

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132450 eV
 added-field ion interaction         15.064784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53112E-01    rms(broyden)= 0.53111E-01
  rms(prec ) = 0.54496E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4560
  6.3229  6.3229  4.7441  2.1814  2.1814  2.3982  2.3982  2.5550  2.4679  2.4679
  2.3771  2.3771  1.8431  1.8431  1.7250  1.0355  1.0355  1.3204  1.3204  1.3452
  1.1433  1.1433  0.7503  0.7503  0.0035  0.0052  0.0006  0.1157  0.2649  0.2649
  0.8379  0.8379  0.6431  0.6431  0.8749  0.3909  0.3909  0.3073  0.3918  0.6031
  0.6031  0.7562  0.6219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.27207693
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.74610141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10608829
  PAW double counting   =     10803.72367785   -10828.60849235
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.67843186
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10209259 eV

  energy without entropy =     -237.10209259  energy(sigma->0) =     -237.10209259


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.5805: real time      1.5894
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.5326: real time     33.7964
 BZINTS: Fermi energy:   -5.478094;  120.000000 electrons
         Band energy:-0.158340E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9874: real time      3.0055
    MIXING:  cpu time      0.2280: real time      0.2291
    --------------------------------------------
      LOOP:  cpu time     38.3362: real time     38.6283

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1170253E-02  (-0.7819808E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5205850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247803     -0.698892 electrons x Angstroem
 Tr[quadrupol]     -1489.076981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154242 eV
 added-field ion interaction         16.256962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63845E-01    rms(broyden)= 0.63844E-01
  rms(prec ) = 0.78627E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4748
  7.0799  7.0799  4.8332  2.3419  2.3419  2.6479  2.6479  2.5569  2.3864  2.3864
  2.3254  2.3254  1.8385  1.8385  1.6967  1.0073  1.0073  1.3272  1.3272  1.3213
  0.9644  0.9644  1.0440  1.0440  0.2024  0.2024  0.0547  0.0100  0.0006  0.0069
  0.6922  0.6922  0.8746  0.8015  0.8015  0.5405  0.5405  0.7547  0.2107  0.3458
  0.3458  0.4307  0.4307  0.6179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.44246197
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.17836866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08829268
  PAW double counting   =     10801.11538876   -10825.99354959
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.40423745
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10092234 eV

  energy without entropy =     -237.10092234  energy(sigma->0) =     -237.10092234


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      1.6059: real time      1.6149
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.5074: real time     35.8157
 BZINTS: Fermi energy:   -5.454108;  120.000000 electrons
         Band energy:-0.158413E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9657: real time      2.9833
    MIXING:  cpu time      0.2094: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time     40.2964: real time     40.6323

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1344018E-02  (-0.2959098E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4929956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.296725     -0.726293 electrons x Angstroem
 Tr[quadrupol]     -1487.127773

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166574 eV
 added-field ion interaction         16.894332 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97448E-01    rms(broyden)= 0.97445E-01
  rms(prec ) = 0.11164E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5479
  8.8738  8.8738  3.4753  3.4753  3.1143  2.3715  2.3715  2.3190  2.3190  2.1635
  2.1635  1.7183  1.7183  1.1959  1.1959  0.8002  0.8002  1.1463  1.1463  1.2338
  1.1346  1.1346  0.8083  0.8083  0.6447  0.6447  0.1812  0.1812  0.0609  0.0609
  0.0008  0.0012  0.6703  0.6703  0.2684  0.2684  0.6178  0.4063  0.4063  0.4731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.06750110
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.08583521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08879235
  PAW double counting   =     10800.44271490   -10825.31750712
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.12702232
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10226636 eV

  energy without entropy =     -237.10226636  energy(sigma->0) =     -237.10226636


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      1.6155: real time      1.6245
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     37.2500: real time     37.8229
 BZINTS: Fermi energy:   -5.450530;  120.000000 electrons
         Band energy:-0.158498E+04;  BLOECHL correction:   -0.008403
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      3.0401: real time      3.0585
    MIXING:  cpu time      0.2040: real time      0.2056
    --------------------------------------------
      LOOP:  cpu time     42.1232: real time     42.7251

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4200692E-01  (-0.2729690E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4735920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.348163     -0.755104 electrons x Angstroem
 Tr[quadrupol]     -1489.681382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180051 eV
 added-field ion interaction         17.564491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13486E+00    rms(broyden)= 0.13486E+00
  rms(prec ) = 0.17203E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5291
  8.9359  8.9359  3.5312  3.5312  3.0886  2.3899  2.3899  2.3183  2.2090  2.1063
  2.1063  1.7646  1.7646  1.2071  1.2071  1.3074  0.7258  0.7258  0.3659  0.3659
  1.1024  1.1024  1.0677  1.0677  0.7672  0.7672  0.7944  0.7944  0.6507  0.6507
  0.3508  0.3508  0.6026  0.4762  0.3928  0.3928  0.2705  0.0983  0.0150  0.0025
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.72418257
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.92565997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07920696
  PAW double counting   =     10800.07341747   -10824.94655818
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.97795207
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14427327 eV

  energy without entropy =     -237.14427327  energy(sigma->0) =     -237.14427327


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      1.6123: real time      1.6225
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.6375: real time     32.9150
 BZINTS: Fermi energy:   -5.452206;  120.000000 electrons
         Band energy:-0.158435E+04;  BLOECHL correction:   -0.000534
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      2.9963: real time      3.0155
    MIXING:  cpu time      0.2110: real time      0.2120
    --------------------------------------------
      LOOP:  cpu time     37.4702: real time     37.7781

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.3465330E-01  (-0.6566005E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4868448 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.318567     -0.738527 electrons x Angstroem
 Tr[quadrupol]     -1487.409827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172233 eV
 added-field ion interaction         17.178900 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99514E-01    rms(broyden)= 0.99514E-01
  rms(prec ) = 0.12011E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5093
  9.1123  9.1123  3.5977  3.5977  3.0800  2.3465  2.3465  2.3874  2.2250  2.0915
  2.0915  1.6380  1.6380  1.3040  1.3040  1.2480  1.2480  1.0780  1.0780  1.0096
  0.8300  0.8300  0.6286  0.6286  0.5636  0.5636  0.8310  0.8310  0.0960  0.0960
  0.1187  0.1187  0.0026  0.0005  0.6460  0.6460  0.2317  0.3836  0.3836  0.3429
  0.4759  0.6085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.34640956
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.15264074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08657091
  PAW double counting   =     10800.21068421   -10825.08427974
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.34545413
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10961998 eV

  energy without entropy =     -237.10961998  energy(sigma->0) =     -237.10961998


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      1.6150: real time      1.6237
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     38.4252: real time     38.7454
 BZINTS: Fermi energy:   -5.451711;  120.000000 electrons
         Band energy:-0.158430E+04;  BLOECHL correction:   -0.000572
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      3.0258: real time      3.0453
    MIXING:  cpu time      0.2191: real time      0.2210
    --------------------------------------------
      LOOP:  cpu time     43.2977: real time     43.6481

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2595221E-02  (-0.2691103E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4868333 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.324027     -0.741585 electrons x Angstroem
 Tr[quadrupol]     -1487.087082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173662 eV
 added-field ion interaction         17.250046 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99072E-01    rms(broyden)= 0.99072E-01
  rms(prec ) = 0.11970E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5701
 10.0313 10.0313  3.9203  3.9203  2.7120  2.7120  1.9078  1.9078  2.2414  2.0135
  2.0135  1.9860  1.7788  1.7788  1.1730  1.1730  1.3116  1.3116  0.6790  0.6790
  1.1970  0.9792  0.9792  0.2075  0.2075  1.0117  0.8218  0.8218  0.4753  0.4753
  0.0513  0.0513  0.0026  0.0006  0.8072  0.7057  0.7057  0.6007  0.6007  0.2735
  0.3436  0.4289  0.4866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.41612604
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.26707920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08684109
  PAW double counting   =     10800.29781937   -10825.17139187
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.30362058
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11221520 eV

  energy without entropy =     -237.11221520  energy(sigma->0) =     -237.11221520


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      1.6202: real time      1.6287
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     35.5302: real time     35.8265
 BZINTS: Fermi energy:   -5.440006;  120.000000 electrons
         Band energy:-0.158458E+04;  BLOECHL correction:   -0.007924
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      3.0257: real time      3.0448
    MIXING:  cpu time      0.2291: real time      0.2304
    --------------------------------------------
      LOOP:  cpu time     40.4194: real time     40.7447

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3188941E-01  (-0.1169831E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4731239 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.341471     -0.751356 electrons x Angstroem
 Tr[quadrupol]     -1487.424404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178268 eV
 added-field ion interaction         17.477312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13517E+00    rms(broyden)= 0.13517E+00
  rms(prec ) = 0.17289E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5421
  9.8066  9.8066  3.6092  3.6092  2.9824  2.9824  2.1862  2.1862  2.2201  1.8621
  1.8621  1.9966  1.9167  1.9167  1.1753  1.1753  1.3427  1.3427  0.7022  0.7022
  1.2880  0.2904  0.2904  0.9620  0.9620  0.9828  0.8247  0.8247  0.4222  0.4222
  0.7746  0.7746  0.6848  0.6082  0.6082  0.4866  0.3816  0.3816  0.2578  0.1805
  0.0299  0.0299  0.0007  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.63878623
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.24953874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08533199
  PAW double counting   =     10800.27505088   -10825.14773334
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.57509157
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14410461 eV

  energy without entropy =     -237.14410461  energy(sigma->0) =     -237.14410461


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      1.6184: real time      1.6280
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     34.8700: real time     35.1499
 BZINTS: Fermi energy:   -5.441197;  120.000000 electrons
         Band energy:-0.158435E+04;  BLOECHL correction:   -0.006608
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      3.0331: real time      3.0527
    MIXING:  cpu time      0.2094: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time     39.7446: real time     40.0548

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.1455450E-01  ( 0.2412519E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4731955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.330774     -0.745364 electrons x Angstroem
 Tr[quadrupol]     -1486.738657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175437 eV
 added-field ion interaction         17.337941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13492E+00    rms(broyden)= 0.13492E+00
  rms(prec ) = 0.17281E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5054
  8.7751  8.7751  3.6895  3.6895  0.8517  2.4126  2.4126  1.6684  1.6684  1.9994
  1.9994  2.0561  2.0561  1.9529  1.7087  1.1644  1.1644  0.8162  0.8162  0.3633
  0.3633  0.5706  0.5706  0.0353  0.0099  0.0007  0.0011  0.2099  0.2828  0.2828
  1.0658  1.0658  0.8554  0.8554  0.8831  0.7608  0.7608  0.5545  0.5545  0.4940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.50224766
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.32633259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08769739
  PAW double counting   =     10800.31278035   -10825.18549798
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.34953489
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12955011 eV

  energy without entropy =     -237.12955011  energy(sigma->0) =     -237.12955011


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      1.6122: real time      1.6209
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     34.6592: real time     34.9272
 BZINTS: Fermi energy:   -5.478261;  120.000000 electrons
         Band energy:-0.158386E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9659: real time      2.9838
    MIXING:  cpu time      0.2052: real time      0.2062
    --------------------------------------------
      LOOP:  cpu time     39.4507: real time     39.7465

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.3650512E-01  (-0.2817203E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4936370 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.306356     -0.731688 electrons x Angstroem
 Tr[quadrupol]     -1487.364077

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169057 eV
 added-field ion interaction         17.019808 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91882E-01    rms(broyden)= 0.91882E-01
  rms(prec ) = 0.10634E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5358
 13.6666  5.8080  3.5297  3.5297  2.0590  2.0590  2.5476  2.3662  1.8828  1.8828
  2.0184  2.0184  1.9695  0.8077  1.3003  1.3003  1.5104  1.1508  1.1508  1.0315
  1.0315  0.5988  0.5988  0.7487  0.7487  0.2800  0.2800  0.8344  0.7080  0.7080
  0.0069  0.0057  0.0007  0.0344  0.6611  0.1980  0.3160  0.3160  0.4753  0.4753
  0.3494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.19049372
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.46894947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08834131
  PAW double counting   =     10800.29150281   -10825.16524019
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.85828311
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09304498 eV

  energy without entropy =     -237.09304498  energy(sigma->0) =     -237.09304498


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      1.6277: real time      1.6360
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.9829: real time     34.2721
 BZINTS: Fermi energy:   -5.475658;  120.000000 electrons
         Band energy:-0.158439E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0044: real time      0.0045
    CHARGE:  cpu time      2.9859: real time      3.0055
    MIXING:  cpu time      0.2121: real time      0.2133
    --------------------------------------------
      LOOP:  cpu time     38.8179: real time     39.1363

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5246998E-02  (-0.4846494E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4869874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.332208     -0.746167 electrons x Angstroem
 Tr[quadrupol]     -1490.244403

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175815 eV
 added-field ion interaction         17.356622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96027E-01    rms(broyden)= 0.96027E-01
  rms(prec ) = 0.11672E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4696
  8.3198  8.3198  3.5952  3.5952  1.0363  2.0179  2.0179  2.3852  2.3852  1.9682
  1.9682  2.0144  2.0144  1.9237  1.5430  1.5430  1.5284  1.2004  1.2004  1.0171
  1.0171  1.0316  0.2787  0.2787  0.5764  0.5764  0.6576  0.6576  0.0092  0.0036
  0.0007  0.0404  0.3897  0.3897  0.1906  0.3007  0.3007  0.8014  0.8014  0.6087
  0.6087  0.6108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.52055009
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.26770495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08239136
  PAW double counting   =     10799.70335689   -10824.57551243
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.39046288
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09829198 eV

  energy without entropy =     -237.09829198  energy(sigma->0) =     -237.09829198


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      1.6235: real time      1.6322
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     38.4885: real time     38.8119
 BZINTS: Fermi energy:   -5.476648;  120.000000 electrons
         Band energy:-0.158430E+04;  BLOECHL correction:   -0.001853
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      2.9921: real time      3.0157
    MIXING:  cpu time      0.2221: real time      0.2235
    --------------------------------------------
      LOOP:  cpu time     43.3391: real time     43.6963

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.3864170E-03  (-0.1227437E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4874199 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.328734     -0.744222 electrons x Angstroem
 Tr[quadrupol]     -1489.956614

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174899 eV
 added-field ion interaction         17.311370 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92740E-01    rms(broyden)= 0.92740E-01
  rms(prec ) = 0.11299E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4527
  8.2982  8.2982  3.2928  3.2928  0.9170  2.0189  2.0189  2.4245  2.3566  2.0297
  2.0297  2.2077  1.9690  1.9690  1.6106  1.6106  1.5093  1.1476  1.1476  1.1728
  1.1728  0.2792  0.2792  0.0095  0.0038  0.0007  0.0399  0.4811  0.4811  0.7397
  0.7397  0.8590  0.8590  0.6719  0.6719  0.1626  0.2762  0.2762  0.8266  0.7186
  0.5433  0.5433  0.5071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.47621339
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.31439724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08361836
  PAW double counting   =     10799.69925269   -10824.57150546
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.30017725
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09790556 eV

  energy without entropy =     -237.09790556  energy(sigma->0) =     -237.09790556


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      1.6267: real time      1.6372
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     36.8861: real time     37.1806
 BZINTS: Fermi energy:   -5.490732;  120.000000 electrons
         Band energy:-0.158432E+04;  BLOECHL correction:   -0.004115
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      3.0187: real time      3.0382
    MIXING:  cpu time      0.2262: real time      0.2274
    --------------------------------------------
      LOOP:  cpu time     41.7702: real time     42.0959

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2875661E-02  (-0.1447975E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5036267 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.333577     -0.746934 electrons x Angstroem
 Tr[quadrupol]     -1491.055662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176176 eV
 added-field ion interaction         17.374464 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11067E-01    rms(broyden)= 0.11059E-01
  rms(prec ) = 0.16601E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3930
  6.4951  6.4951  3.7523  3.7523  1.8296  1.8296  2.6223  2.6223  0.8455  2.0907
  2.0907  2.1843  1.9952  1.9952  1.6385  1.6385  1.7347  1.7347  1.1586  1.1586
  1.1588  0.2991  0.2991  0.5430  0.5430  0.0045  0.0045  0.0008  0.0378  0.6927
  0.6927  0.8745  0.8745  0.7322  0.7322  0.4207  0.4207  0.1785  0.2698  0.2698
  0.7693  0.6551  0.5783  0.5783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.53803043
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.34490148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07963063
  PAW double counting   =     10799.68316850   -10824.55596461
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.32408333
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09502990 eV

  energy without entropy =     -237.09502990  energy(sigma->0) =     -237.09502990


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      1.6376: real time      1.6464
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.4351: real time     34.7071
 BZINTS: Fermi energy:   -5.482015;  120.000000 electrons
         Band energy:-0.158432E+04;  BLOECHL correction:   -0.010395
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      3.0255: real time      3.0440
    MIXING:  cpu time      0.2105: real time      0.2119
    --------------------------------------------
      LOOP:  cpu time     39.3221: real time     39.6230

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1899874E-01  (-0.8935464E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4762274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.342559     -0.751965 electrons x Angstroem
 Tr[quadrupol]     -1490.404686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178558 eV
 added-field ion interaction         17.491479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12730E+00    rms(broyden)= 0.12730E+00
  rms(prec ) = 0.16182E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3103
  6.3446  3.7967  3.4467  3.4467  2.6186  2.0507  2.0507  2.2950  2.2950  0.7318
  2.1439  1.9386  1.9386  1.4221  1.4221  1.4372  1.4372  1.0296  1.0296  0.1859
  0.1859  0.5087  0.5087  0.9843  0.9843  0.7057  0.7057  0.7822  0.7822  0.8209
  0.4689  0.4689  0.3684  0.3684  0.4953  0.1423  0.0595  0.0065  0.0004  0.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.65266463
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.48406251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08150460
  PAW double counting   =     10799.81611456   -10824.68849327
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.32084660
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11402864 eV

  energy without entropy =     -237.11402864  energy(sigma->0) =     -237.11402864


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      1.6295: real time      1.6374
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.5223: real time     33.7848
 BZINTS: Fermi energy:   -5.499385;  120.000000 electrons
         Band energy:-0.158401E+04;  BLOECHL correction:   -0.000371
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0301: real time      3.0496
    MIXING:  cpu time      0.2038: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time     38.3989: real time     38.6900

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.2519260E-01  (-0.2066782E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5201182 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.325154     -0.742217 electrons x Angstroem
 Tr[quadrupol]     -1490.900763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173958 eV
 added-field ion interaction         17.264726 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61942E-01    rms(broyden)= 0.61939E-01
  rms(prec ) = 0.77385E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3036
  5.9923  3.8993  3.2599  3.2599  2.1678  2.1678  2.6254  2.2884  2.2884  2.3628
  0.8924  1.9513  1.9513  1.9102  1.4232  1.4232  1.0186  1.0186  1.1152  1.1152
  1.0978  0.1845  0.1845  0.5284  0.5284  0.7589  0.7589  0.8216  0.8216  0.4462
  0.4462  0.6405  0.6405  0.3776  0.3776  0.5006  0.1409  0.0514  0.0103  0.0000
  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.43051036
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.54193750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08001383
  PAW double counting   =     10799.85664589   -10824.73027400
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.01288456
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08883604 eV

  energy without entropy =     -237.08883604  energy(sigma->0) =     -237.08883604


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      1.6563: real time      1.6647
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.7777: real time     34.0310
 BZINTS: Fermi energy:   -5.472140;  120.000000 electrons
         Band energy:-0.158464E+04;  BLOECHL correction:   -0.011606
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0216: real time      3.0394
    MIXING:  cpu time      0.2135: real time      0.2149
    --------------------------------------------
      LOOP:  cpu time     38.6822: real time     38.9632

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4176998E-01  (-0.4316725E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4759834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.351817     -0.757150 electrons x Angstroem
 Tr[quadrupol]     -1492.204315

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181029 eV
 added-field ion interaction         17.612102 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12857E+00    rms(broyden)= 0.12857E+00
  rms(prec ) = 0.16318E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3194
  6.0436  4.2818  3.0688  3.0688  2.8024  2.8024  2.6204  2.2915  2.2915  2.2005
  1.9665  1.9665  1.9275  1.4147  1.4147  0.4600  0.4600  0.3524  1.1098  1.1098
  1.1904  1.1904  0.6064  0.6064  1.0235  0.7987  0.7987  0.8034  0.8034  0.7939
  0.5263  0.5263  0.3892  0.3892  0.4436  0.4436  0.1641  0.1641  0.0882  0.0112
  0.0014  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.77081592
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.29986012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07868311
  PAW double counting   =     10799.66931740   -10824.54133368
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.63731860
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13060602 eV

  energy without entropy =     -237.13060602  energy(sigma->0) =     -237.13060602


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      1.6321: real time      1.6423
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     33.1042: real time     33.3671
 BZINTS: Fermi energy:   -5.486551;  120.000000 electrons
         Band energy:-0.158416E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      2.9792: real time      2.9976
    MIXING:  cpu time      0.2189: real time      0.2205
    --------------------------------------------
      LOOP:  cpu time     37.9434: real time     38.2366

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3755579E-01  (-0.1729158E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4924700 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.335244     -0.747868 electrons x Angstroem
 Tr[quadrupol]     -1491.178263

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176617 eV
 added-field ion interaction         17.396176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66613E-01    rms(broyden)= 0.66612E-01
  rms(prec ) = 0.81414E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3074
  6.2594  3.7174  3.7174  2.2138  2.2138  2.8214  2.7271  2.3880  2.3880  2.2950
  2.0330  1.9433  1.9433  0.6664  1.4629  1.4629  1.1736  1.1736  1.3554  0.6765
  0.6765  0.8986  0.8986  1.0443  0.9545  0.9545  0.5615  0.5615  0.7961  0.7961
  0.7736  0.4035  0.4035  0.4524  0.4524  0.4655  0.1301  0.1301  0.1963  0.0237
  0.0101  0.0041  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.55930222
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.52541679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08086652
  PAW double counting   =     10799.80645989   -10824.67941582
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.16393619
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09305023 eV

  energy without entropy =     -237.09305023  energy(sigma->0) =     -237.09305023


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      1.6383: real time      1.6462
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.8948: real time     35.1682
 BZINTS: Fermi energy:   -5.489176;  120.000000 electrons
         Band energy:-0.158401E+04;  BLOECHL correction:   -0.007633
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      3.0288: real time      3.0488
    MIXING:  cpu time      0.2295: real time      0.2314
    --------------------------------------------
      LOOP:  cpu time     39.8048: real time     40.1082

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1068616E-01  (-0.2793343E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4923350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.340543     -0.750836 electrons x Angstroem
 Tr[quadrupol]     -1491.088441

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178022 eV
 added-field ion interaction         17.465223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71407E-01    rms(broyden)= 0.71406E-01
  rms(prec ) = 0.91095E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2768
  6.3708  3.7023  3.7023  2.8450  2.3298  2.3298  2.5149  2.5149  2.2511  2.2511
  1.9975  1.9975  1.6771  1.6771  0.5604  0.5604  1.1518  1.1518  0.5146  0.5146
  1.1727  1.1727  0.8744  0.8744  1.0758  1.0758  0.9474  0.9474  0.7896  0.7896
  0.5474  0.5474  0.5116  0.4635  0.4635  0.2990  0.2990  0.2534  0.2534  0.1804
  0.0105  0.0105  0.0043  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.62694404
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.75506687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08244506
  PAW double counting   =     10799.91020275   -10824.78279640
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.01455492
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10373639 eV

  energy without entropy =     -237.10373639  energy(sigma->0) =     -237.10373639


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      1.6329: real time      1.6427
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.2173: real time     34.4809
 BZINTS: Fermi energy:   -5.496885;  120.000000 electrons
         Band energy:-0.158381E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      2.9812: real time      2.9996
    MIXING:  cpu time      0.2102: real time      0.2113
    --------------------------------------------
      LOOP:  cpu time     39.0501: real time     39.3432

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1281064E-01  (-0.3176345E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5035733 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.334114     -0.747235 electrons x Angstroem
 Tr[quadrupol]     -1490.462975

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176318 eV
 added-field ion interaction         17.381461 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12452E-01    rms(broyden)= 0.12451E-01
  rms(prec ) = 0.17873E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2591
  5.2381  3.9768  3.9768  3.1027  2.6095  2.0266  2.0266  2.2292  2.2292  2.0389
  2.0389  1.8200  1.5318  1.3922  1.3922  0.8420  0.8420  0.9533  0.9533  1.0676
  1.0676  0.6411  0.6411  0.3729  0.3729  0.7516  0.7516  0.6735  0.6279  0.6279
  0.4697  0.4697  0.1009  0.1009  0.1813  0.1728  0.0201  0.0201  0.0105  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.54488587
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.86898636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08307735
  PAW double counting   =     10800.07679672   -10824.95027787
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.80551140
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09092576 eV

  energy without entropy =     -237.09092576  energy(sigma->0) =     -237.09092576


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      1.6354: real time      1.6444
    SETDIJ:  cpu time      0.2158: real time      0.2163
     EDDAV:  cpu time     37.4992: real time     37.8050
 BZINTS: Fermi energy:   -5.501511;  120.000000 electrons
         Band energy:-0.158385E+04;  BLOECHL correction:   -0.001457
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      2.9978: real time      3.0235
    MIXING:  cpu time      0.2040: real time      0.2053
    --------------------------------------------
      LOOP:  cpu time     42.5607: real time     42.9031

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2681911E-02  (-0.3105904E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5141260 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.337632     -0.749206 electrons x Angstroem
 Tr[quadrupol]     -1491.283831

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177250 eV
 added-field ion interaction         17.427295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48771E-01    rms(broyden)= 0.48770E-01
  rms(prec ) = 0.60525E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2465
  5.5069  3.4964  3.4964  3.0531  1.1653  1.9138  1.9138  2.4547  2.2869  2.2869
  2.1104  2.1104  1.8383  1.4073  1.4073  1.4456  0.8017  0.8017  1.1014  1.1014
  0.9344  0.9344  0.7415  0.7415  0.8809  0.8809  0.6872  0.6872  0.3815  0.3815
  0.5521  0.4667  0.4667  0.2639  0.1518  0.0901  0.0901  0.0442  0.0145  0.0145
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.58978863
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.87460728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08109177
  PAW double counting   =     10799.94130178   -10824.81477317
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.84549935
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09360767 eV

  energy without entropy =     -237.09360767  energy(sigma->0) =     -237.09360767


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      1.6299: real time      1.6399
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     33.3571: real time     33.6336
 BZINTS: Fermi energy:   -5.499708;  120.000000 electrons
         Band energy:-0.158380E+04;  BLOECHL correction:   -0.001057
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0338: real time      3.0524
    MIXING:  cpu time      0.2115: real time      0.2127
    --------------------------------------------
      LOOP:  cpu time     38.2453: real time     38.5519

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.2816081E-02  (-0.3422626E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5141574 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.329715     -0.744771 electrons x Angstroem
 Tr[quadrupol]     -1491.163078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175158 eV
 added-field ion interaction         17.324149 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47677E-01    rms(broyden)= 0.47677E-01
  rms(prec ) = 0.59327E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2249
  5.5770  3.0979  3.0979  3.1346  1.4904  2.4936  2.4936  2.3924  2.0562  2.0562
  1.7432  1.7432  1.7649  1.4838  1.4838  1.4348  0.7221  0.7221  1.0617  1.0617
  0.9463  0.9463  0.8234  0.8234  0.3411  0.9046  0.9046  0.4694  0.4694  0.5959
  0.5959  0.6833  0.6833  0.4297  0.2484  0.2484  0.0739  0.0739  0.0283  0.0283
  0.0182  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.48873403
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.81956588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08163505
  PAW double counting   =     10799.94601356   -10824.81971192
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.79698637
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09079159 eV

  energy without entropy =     -237.09079159  energy(sigma->0) =     -237.09079159


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      1.6254: real time      1.6336
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.4635: real time     36.7383
 BZINTS: Fermi energy:   -5.495806;  120.000000 electrons
         Band energy:-0.158371E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      2.9733: real time      2.9902
    MIXING:  cpu time      0.2202: real time      0.2213
    --------------------------------------------
      LOOP:  cpu time     41.2912: real time     41.5923

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2671219E-02  (-0.1555642E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5096649 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.321705     -0.740284 electrons x Angstroem
 Tr[quadrupol]     -1490.677006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173054 eV
 added-field ion interaction         17.219782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22249E-01    rms(broyden)= 0.22246E-01
  rms(prec ) = 0.24730E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2517
  5.9698  4.9202  1.5438  2.6988  2.6988  2.3490  2.3490  2.3443  2.0899  2.0899
  1.7851  1.7851  1.7891  1.4505  1.4505  1.6103  1.3079  1.3079  1.0129  1.0129
  0.8131  0.8131  0.7674  0.7674  0.9178  0.7293  0.7293  0.7220  0.7220  0.6358
  0.1464  0.1464  0.4202  0.4202  0.4530  0.2940  0.2940  0.1879  0.1879  0.0616
  0.0135  0.0135  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.38647140
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.80309890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08323456
  PAW double counting   =     10799.93613019   -10824.80981890
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.71012866
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08812037 eV

  energy without entropy =     -237.08812037  energy(sigma->0) =     -237.08812037


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.6298: real time      1.6409
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     32.4313: real time     32.6937
 BZINTS: Fermi energy:   -5.497176;  120.000000 electrons
         Band energy:-0.158359E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      2.9942: real time      3.0133
    MIXING:  cpu time      0.2261: real time      0.2278
    --------------------------------------------
      LOOP:  cpu time     37.2905: real time     37.5849

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.2477749E-03  (-0.9473705E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5094933 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.319705     -0.739165 electrons x Angstroem
 Tr[quadrupol]     -1490.380396

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172530 eV
 added-field ion interaction         17.193736 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19178E-01    rms(broyden)= 0.19178E-01
  rms(prec ) = 0.21941E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2763
  6.6650  4.5485  3.1289  3.1289  1.5560  2.5893  2.4739  2.0167  2.0167  2.3434
  2.0310  2.0310  1.5072  1.5072  1.7963  1.6146  1.2645  1.2645  1.0658  1.0658
  0.8483  0.8483  0.1528  0.1528  0.8559  0.5213  0.5213  0.6289  0.6289  0.6334
  0.6334  0.3942  0.3942  0.6575  0.6575  0.5945  0.4931  0.4655  0.1863  0.1863
  0.0549  0.0158  0.0158  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.36094854
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.90037481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08554462
  PAW double counting   =     10799.81583905   -10824.68874559
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.59017435
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08787259 eV

  energy without entropy =     -237.08787259  energy(sigma->0) =     -237.08787259


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      1.6339: real time      1.6420
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     36.9031: real time     37.2098
 BZINTS: Fermi energy:   -5.492496;  120.000000 electrons
         Band energy:-0.158356E+04;  BLOECHL correction:   -0.002829
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0052: real time      3.0226
    MIXING:  cpu time      0.2105: real time      0.2116
    --------------------------------------------
      LOOP:  cpu time     41.7660: real time     42.0993

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2605312E-02  (-0.7799519E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.318721     -0.738614 electrons x Angstroem
 Tr[quadrupol]     -1490.332836

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172273 eV
 added-field ion interaction         17.180918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18176E-01    rms(broyden)= 0.18176E-01
  rms(prec ) = 0.22353E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2149
  2.5257  3.7584  3.7584  2.8422  2.8422  2.0644  2.0644  2.3329  2.3329  1.9595
  1.9595  1.9493  1.4182  1.4182  1.0462  1.0462  1.3216  1.3216  0.9294  0.9294
  0.7086  0.7086  0.7657  0.7657  0.9073  0.9073  0.3269  0.3269  0.0219  0.0219
  0.0004  0.0110  0.0569  0.6933  0.5814  0.5814  0.5549  0.2031  0.3463  0.2846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.34838727
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.92077486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08669237
  PAW double counting   =     10799.72801226   -10824.60039427
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.56149062
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09047790 eV

  energy without entropy =     -237.09047790  energy(sigma->0) =     -237.09047790


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      1.6257: real time      1.6337
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     33.1511: real time     33.4247
 BZINTS: Fermi energy:   -5.490704;  120.000000 electrons
         Band energy:-0.158336E+04;  BLOECHL correction:   -0.002670
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      3.0158: real time      3.0379
    MIXING:  cpu time      0.2037: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time     38.0096: real time     38.3147

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1968368E-03  (-0.4031485E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101564 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.306664     -0.731861 electrons x Angstroem
 Tr[quadrupol]     -1489.456147

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169137 eV
 added-field ion interaction         17.023833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18197E-01    rms(broyden)= 0.18197E-01
  rms(prec ) = 0.22263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1930
  2.8484  3.4645  3.4645  2.6024  2.6024  2.0330  2.0330  2.3903  2.3903  1.2771
  1.2771  1.4417  1.4417  1.9714  1.7647  1.6230  1.6230  1.4498  1.0587  1.0587
  0.9999  0.9999  0.7752  0.7752  0.6561  0.6561  0.3104  0.3104  0.6819  0.0222
  0.0222  0.0065  0.0002  0.0574  0.2154  0.2154  0.5455  0.5455  0.3190  0.4908
  0.4908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.19443822
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.97493351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08959847
  PAW double counting   =     10799.77938064   -10824.65165143
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.35659708
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09067474 eV

  energy without entropy =     -237.09067474  energy(sigma->0) =     -237.09067474


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      1.6284: real time      1.6384
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     28.6603: real time     28.9087
 BZINTS: Fermi energy:   -5.490329;  120.000000 electrons
         Band energy:-0.158340E+04;  BLOECHL correction:   -0.002576
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      2.9985: real time      3.0229
    MIXING:  cpu time      0.2129: real time      0.2141
    --------------------------------------------
      LOOP:  cpu time     33.5136: real time     33.7976

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.1218291E-03  (-0.4081180E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101571 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.307338     -0.732238 electrons x Angstroem
 Tr[quadrupol]     -1489.561947

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169312 eV
 added-field ion interaction         17.032602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18409E-01    rms(broyden)= 0.18409E-01
  rms(prec ) = 0.22405E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2230
  2.8924  3.6239  3.6239  3.0240  2.3104  2.3104  2.2639  2.2639  2.3047  1.5831
  1.5831  1.7366  1.7366  1.8780  1.8780  1.2269  1.2269  1.3520  1.3520  0.7216
  0.7216  0.8886  0.8886  1.0805  0.2857  0.2857  0.7505  0.7505  0.8619  0.0233
  0.0233  0.0005  0.0088  0.0574  0.1823  0.7350  0.3443  0.3443  0.5430  0.5430
  0.6235  0.5305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.20303331
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.93772273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08908139
  PAW double counting   =     10799.81626935   -10824.68855550
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.40174869
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09055291 eV

  energy without entropy =     -237.09055291  energy(sigma->0) =     -237.09055291


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      1.6241: real time      1.6327
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     30.2473: real time     30.4999
 BZINTS: Fermi energy:   -5.488550;  120.000000 electrons
         Band energy:-0.158342E+04;  BLOECHL correction:   -0.002624
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      3.0115: real time      3.0414
    MIXING:  cpu time      0.2175: real time      0.2186
    --------------------------------------------
      LOOP:  cpu time     35.1130: real time     35.4052

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1274096E-04  (-0.4481022E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101540 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.307032     -0.732066 electrons x Angstroem
 Tr[quadrupol]     -1489.455305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169233 eV
 added-field ion interaction         17.028616 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18387E-01    rms(broyden)= 0.18387E-01
  rms(prec ) = 0.22393E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2570
  2.9923  3.4607  3.4607  3.2433  3.2433  2.7083  2.0144  2.0144  2.4050  1.3521
  1.3521  1.6480  1.6480  1.9325  1.9325  1.8849  1.8849  1.3728  1.3728  1.1555
  1.1555  0.9282  0.9282  0.7039  0.7039  0.2804  0.2804  0.6752  0.6752  0.0219
  0.0219  0.0005  0.0104  0.0573  0.7929  0.1859  0.7137  0.5477  0.5477  0.5873
  0.2849  0.3686  0.4992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.19912610
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.91098608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08899305
  PAW double counting   =     10799.85546048   -10824.72772738
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.42449630
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09054017 eV

  energy without entropy =     -237.09054017  energy(sigma->0) =     -237.09054017


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      1.6322: real time      1.6405
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.2099: real time     34.5071
 BZINTS: Fermi energy:   -5.484737;  120.000000 electrons
         Band energy:-0.158355E+04;  BLOECHL correction:   -0.003695
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      2.9986: real time      3.0244
    MIXING:  cpu time      0.2287: real time      0.2316
    --------------------------------------------
      LOOP:  cpu time     39.0828: real time     39.4169

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.7827114E-03  (-0.8656455E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101639 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.310920     -0.734244 electrons x Angstroem
 Tr[quadrupol]     -1489.526040

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170241 eV
 added-field ion interaction         17.079276 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17741E-01    rms(broyden)= 0.17741E-01
  rms(prec ) = 0.21936E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2724
  2.9776  3.5916  3.5916  3.6235  3.6235  2.3095  2.3095  2.4233  2.4233  2.1294
  1.2435  1.2435  1.7879  1.7879  1.7911  1.3824  1.3824  1.4896  1.4896  1.1174
  1.1174  1.2050  1.2050  0.6354  0.6354  0.7795  0.7795  0.2780  0.2780  0.0223
  0.0223  0.0006  0.0105  0.0572  0.1726  0.5396  0.5396  0.8067  0.3310  0.6183
  0.6183  0.5292  0.5292  0.5585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.24877796
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.83297196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08776514
  PAW double counting   =     10799.84505539   -10824.71710334
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.55193601
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09132288 eV

  energy without entropy =     -237.09132288  energy(sigma->0) =     -237.09132288


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      1.6310: real time      1.6393
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.0617: real time     35.3882
 BZINTS: Fermi energy:   -5.483294;  120.000000 electrons
         Band energy:-0.158360E+04;  BLOECHL correction:   -0.006428
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      3.0300: real time      3.0481
    MIXING:  cpu time      0.2096: real time      0.2108
    --------------------------------------------
      LOOP:  cpu time     39.9457: real time     40.2998

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2669229E-02  (-0.4814262E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5078333 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.312723     -0.735254 electrons x Angstroem
 Tr[quadrupol]     -1489.557475

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170710 eV
 added-field ion interaction         17.102768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64381E-02    rms(broyden)= 0.64376E-02
  rms(prec ) = 0.99819E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2334
  2.7408  4.0304  3.1483  3.1483  3.1269  3.1269  2.3174  2.3174  2.3184  2.0945
  1.7406  1.7406  1.6708  0.8761  0.8761  1.1594  1.1594  1.0852  1.0852  1.1401
  1.0539  1.0539  0.7023  0.7023  0.4294  0.4294  0.6380  0.6153  0.6153  0.5038
  0.5038  0.3273  0.3273  0.3733  0.0519  0.0519  0.0241  0.0241  0.0028  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.27180102
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.81081509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08732339
  PAW double counting   =     10799.81577786   -10824.68771065
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.59945860
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09399211 eV

  energy without entropy =     -237.09399211  energy(sigma->0) =     -237.09399211


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      1.6354: real time      1.6441
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.3226: real time     33.5888
 BZINTS: Fermi energy:   -5.487294;  120.000000 electrons
         Band energy:-0.158365E+04;  BLOECHL correction:   -0.002825
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      3.0069: real time      3.0254
    MIXING:  cpu time      0.2076: real time      0.2088
    --------------------------------------------
      LOOP:  cpu time     38.1849: real time     38.4795

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.3591671E-02  (-0.2935943E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101750 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.315682     -0.736911 electrons x Angstroem
 Tr[quadrupol]     -1489.935509

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171480 eV
 added-field ion interaction         17.141320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18403E-01    rms(broyden)= 0.18403E-01
  rms(prec ) = 0.22408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2288
  2.7883  3.7190  3.2480  3.2480  2.9652  2.9652  2.4440  2.4440  2.3849  2.1029
  1.7902  1.7902  0.9351  0.9351  1.7077  1.1108  1.1108  1.0951  1.0951  1.1779
  1.1779  0.6580  0.6580  0.7569  0.7569  0.9276  0.3371  0.3371  0.6260  0.6260
  0.6449  0.4985  0.4985  0.1243  0.0305  0.0305  0.0012  0.0127  0.0127  0.3578
  0.2521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.30958283
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.79422314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08600419
  PAW double counting   =     10799.79328068   -10824.66540551
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.64872944
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09040044 eV

  energy without entropy =     -237.09040044  energy(sigma->0) =     -237.09040044


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      1.6359: real time      1.6446
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     31.5330: real time     31.7827
 BZINTS: Fermi energy:   -5.480850;  120.000000 electrons
         Band energy:-0.158370E+04;  BLOECHL correction:   -0.006909
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0428: real time      3.0615
    MIXING:  cpu time      0.2108: real time      0.2120
    --------------------------------------------
      LOOP:  cpu time     36.4353: real time     36.7138

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.4922190E-02  (-0.1103775E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5029973 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.316040     -0.737112 electrons x Angstroem
 Tr[quadrupol]     -1489.658785

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171573 eV
 added-field ion interaction         17.145983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38415E-01    rms(broyden)= 0.38415E-01
  rms(prec ) = 0.45215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2198
  2.7995  3.6301  3.3467  3.3467  2.7418  2.7418  2.4189  2.4189  2.4024  2.0003
  2.0003  2.1146  1.0351  1.0351  1.7097  0.9219  0.9219  1.1262  1.1262  1.1001
  1.1001  0.6785  0.6785  0.7894  0.7894  0.9280  0.9280  0.2616  0.2616  0.0136
  0.0136  0.0007  0.0146  0.0775  0.0775  0.2368  0.5658  0.5658  0.5978  0.5978
  0.4588  0.6594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.31415255
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.75205421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08640865
  PAW double counting   =     10799.82084546   -10824.69279091
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.70097411
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09532263 eV

  energy without entropy =     -237.09532263  energy(sigma->0) =     -237.09532263


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      1.6411: real time      1.6499
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     30.4208: real time     30.6651
 BZINTS: Fermi energy:   -5.481183;  120.000000 electrons
         Band energy:-0.158372E+04;  BLOECHL correction:   -0.007271
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      3.0254: real time      3.0441
    MIXING:  cpu time      0.2211: real time      0.2223
    --------------------------------------------
      LOOP:  cpu time     35.3220: real time     35.5950

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.4453373E-03  (-0.3172352E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5029654 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.318756     -0.738633 electrons x Angstroem
 Tr[quadrupol]     -1489.649366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172282 eV
 added-field ion interaction         17.181371 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38526E-01    rms(broyden)= 0.38526E-01
  rms(prec ) = 0.45266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2329
  3.6784  3.3413  3.3413  1.7863  2.8642  2.8642  1.6427  1.6427  2.4931  2.4931
  2.2274  2.2274  2.1477  1.9674  1.7642  1.3137  1.0989  1.0989  1.0946  1.0946
  0.8625  0.8625  0.6980  0.6980  0.8316  0.8316  0.3130  0.3130  0.0205  0.0205
  0.0010  0.0031  0.0872  0.0872  0.7865  0.7865  0.2637  0.6215  0.6215  0.4268
  0.5572  0.5572  0.5809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.34883181
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.77040129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08608353
  PAW double counting   =     10799.83325233   -10824.70522964
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.71739466
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09576797 eV

  energy without entropy =     -237.09576797  energy(sigma->0) =     -237.09576797


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      1.6560: real time      1.6642
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.1970: real time     34.4715
 BZINTS: Fermi energy:   -5.486128;  120.000000 electrons
         Band energy:-0.158377E+04;  BLOECHL correction:   -0.004593
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      3.0259: real time      3.0505
    MIXING:  cpu time      0.2251: real time      0.2271
    --------------------------------------------
      LOOP:  cpu time     39.1168: real time     39.4261

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.3749331E-02  (-0.1196991E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5062478 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.321116     -0.739955 electrons x Angstroem
 Tr[quadrupol]     -1489.981809

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172900 eV
 added-field ion interaction         17.212120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82888E-02    rms(broyden)= 0.82879E-02
  rms(prec ) = 0.12524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2339
  3.9392  1.8305  3.3207  3.3207  2.8464  2.8464  1.5383  1.5383  2.2747  2.2747
  2.5191  2.5191  2.1341  2.0039  1.8004  1.2769  1.2769  1.3611  0.9573  0.9573
  1.0965  1.0965  0.6563  0.6563  0.6637  0.6637  0.2595  0.2595  0.0130  0.0130
  0.0016  0.0016  0.0378  0.1599  0.7922  0.7922  0.6913  0.6913  0.5469  0.5469
  0.6186  0.6186  0.4383  0.4383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.37896292
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.74224391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08434205
  PAW double counting   =     10799.84404021   -10824.71632937
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.76988048
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09201864 eV

  energy without entropy =     -237.09201864  energy(sigma->0) =     -237.09201864


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      1.6479: real time      1.6593
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     29.1442: real time     29.3746
 BZINTS: Fermi energy:   -5.484897;  120.000000 electrons
         Band energy:-0.158372E+04;  BLOECHL correction:   -0.003721
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0201: real time      3.0398
    MIXING:  cpu time      0.2115: real time      0.2132
    --------------------------------------------
      LOOP:  cpu time     34.0366: real time     34.2999

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.7527296E-03  (-0.2550032E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5058496 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.317042     -0.737673 electrons x Angstroem
 Tr[quadrupol]     -1489.818292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171835 eV
 added-field ion interaction         17.159031 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12072E-01    rms(broyden)= 0.12072E-01
  rms(prec ) = 0.16911E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2366
  4.2773  3.6550  3.6550  1.2971  2.5701  2.5701  2.0634  2.0634  1.1626  1.1626
  2.4540  2.2690  1.9430  1.9430  1.9037  1.2587  1.2587  1.1187  1.1187  0.9681
  0.9681  0.7778  0.7778  0.6282  0.6282  0.1862  0.1862  0.0498  0.0149  0.0149
  0.0051  0.0022  0.1786  0.7900  0.7900  0.6351  0.6351  0.4666  0.3954  0.6212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.32693964
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.74303771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08505671
  PAW double counting   =     10799.82507925   -10824.69726917
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.71712456
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09126591 eV

  energy without entropy =     -237.09126591  energy(sigma->0) =     -237.09126591


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      1.6457: real time      1.6541
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     29.1122: real time     29.3482
 BZINTS: Fermi energy:   -5.484263;  120.000000 electrons
         Band energy:-0.158368E+04;  BLOECHL correction:   -0.002864
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      3.0350: real time      3.0629
    MIXING:  cpu time      0.2076: real time      0.2088
    --------------------------------------------
      LOOP:  cpu time     34.0132: real time     34.2867

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.7476784E-03  (-0.6297987E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5043388 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.314859     -0.736450 electrons x Angstroem
 Tr[quadrupol]     -1489.678001

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171266 eV
 added-field ion interaction         17.130594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22727E-01    rms(broyden)= 0.22726E-01
  rms(prec ) = 0.28989E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2185
  4.5348  3.6759  3.6759  2.5588  2.5588  1.2104  2.3924  2.2158  2.2158  1.5893
  1.5893  1.9477  1.9477  0.8973  0.8973  1.5208  1.5208  1.1693  1.1693  1.1292
  1.1292  0.7485  0.7485  0.4922  0.4922  0.6789  0.6789  0.8176  0.6494  0.6494
  0.7068  0.1885  0.1885  0.4521  0.4521  0.3537  0.0773  0.0170  0.0170  0.0050
  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.29907125
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.75632631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08556420
  PAW double counting   =     10799.82814950   -10824.70039187
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.67567495
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09051823 eV

  energy without entropy =     -237.09051823  energy(sigma->0) =     -237.09051823


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      1.6487: real time      1.6586
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     28.2841: real time     28.5169
 BZINTS: Fermi energy:   -5.483247;  120.000000 electrons
         Band energy:-0.158366E+04;  BLOECHL correction:   -0.002908
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      3.0179: real time      3.0372
    MIXING:  cpu time      0.2194: real time      0.2206
    --------------------------------------------
      LOOP:  cpu time     33.1837: real time     33.4470

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3142154E-03  (-0.5870124E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5021391 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.314133     -0.736044 electrons x Angstroem
 Tr[quadrupol]     -1489.560983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171077 eV
 added-field ion interaction         17.121140 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38680E-01    rms(broyden)= 0.38680E-01
  rms(prec ) = 0.47487E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1929
  4.2827  3.5410  3.5410  2.6307  2.4783  2.4783  2.2116  2.2116  1.0943  1.2349
  1.2349  1.9427  1.9427  1.4174  1.4174  1.7393  1.6039  1.2152  1.2152  0.4738
  0.4738  1.1215  1.1215  0.6734  0.6734  0.5723  0.5723  0.2273  0.2273  0.0013
  0.0013  0.0208  0.0208  0.0805  0.7356  0.7356  0.5529  0.5529  0.5187  0.5187
  0.3974  0.3974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.28980610
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.76279575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08587337
  PAW double counting   =     10799.84938168   -10824.72165612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.66053167
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09083244 eV

  energy without entropy =     -237.09083244  energy(sigma->0) =     -237.09083244


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      1.6440: real time      1.6526
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     26.1969: real time     26.4175
 BZINTS: Fermi energy:   -5.483216;  120.000000 electrons
         Band energy:-0.158365E+04;  BLOECHL correction:   -0.002818
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      3.0388: real time      3.0576
    MIXING:  cpu time      0.2182: real time      0.2199
    --------------------------------------------
      LOOP:  cpu time     31.1110: real time     31.3607

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.7407484E-04  (-0.7956049E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5021180 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313543     -0.735713 electrons x Angstroem
 Tr[quadrupol]     -1489.506902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170923 eV
 added-field ion interaction         17.113449 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38741E-01    rms(broyden)= 0.38741E-01
  rms(prec ) = 0.47602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2145
  4.5249  2.8820  2.8820  2.6624  2.6624  1.0766  2.7759  2.2624  2.2624  2.3734
  2.3734  1.9616  1.9616  1.9547  0.6627  0.6627  1.4947  1.3081  1.3081  0.9229
  0.9229  1.1100  1.1100  0.5221  0.5221  0.7585  0.7585  0.2248  0.2248  0.7249
  0.5842  0.5842  0.6466  0.5587  0.5587  0.5127  0.4210  0.4210  0.0012  0.0012
  0.0172  0.0172  0.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.28226904
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.76710249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08601789
  PAW double counting   =     10799.87133427   -10824.74365663
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.64871040
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09075837 eV

  energy without entropy =     -237.09075837  energy(sigma->0) =     -237.09075837


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      1.6470: real time      1.6553
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     27.1003: real time     27.3093
 BZINTS: Fermi energy:   -5.482958;  120.000000 electrons
         Band energy:-0.158366E+04;  BLOECHL correction:   -0.002953
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0169: real time      3.0349
    MIXING:  cpu time      0.2307: real time      0.2319
    --------------------------------------------
      LOOP:  cpu time     32.0088: real time     32.2454

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2241359E-03  (-0.1612280E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5019731 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.314281     -0.736127 electrons x Angstroem
 Tr[quadrupol]     -1489.533300

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171115 eV
 added-field ion interaction         17.123070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39860E-01    rms(broyden)= 0.39860E-01
  rms(prec ) = 0.48869E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2041
  4.1690  2.8126  2.8126  2.9088  2.9088  2.9811  2.4457  2.4457  2.2246  2.2246
  1.0926  2.0011  2.0011  1.8478  0.5516  1.5061  1.3061  1.3061  0.9412  0.9412
  0.7545  0.7545  1.0912  1.0912  0.7623  0.7623  0.4324  0.4324  0.2348  0.2348
  0.7366  0.6100  0.6100  0.5807  0.5807  0.5887  0.5126  0.3547  0.3547  0.0063
  0.0134  0.0134  0.0016  0.0386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.29169725
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.76208801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08587220
  PAW double counting   =     10799.86012996   -10824.73242268
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.66326118
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09098251 eV

  energy without entropy =     -237.09098251  energy(sigma->0) =     -237.09098251


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      1.6444: real time      1.6526
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time     25.9890: real time     26.1930
 BZINTS: Fermi energy:   -5.483016;  120.000000 electrons
         Band energy:-0.158365E+04;  BLOECHL correction:   -0.002869
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      3.0375: real time      3.0563
    MIXING:  cpu time      0.2098: real time      0.2108
    --------------------------------------------
      LOOP:  cpu time     30.8977: real time     31.1300

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.1314058E-03  (-0.4486695E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5020439 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313481     -0.735679 electrons x Angstroem
 Tr[quadrupol]     -1489.496879

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170907 eV
 added-field ion interaction         17.112648 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39302E-01    rms(broyden)= 0.39302E-01
  rms(prec ) = 0.48245E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2185
  4.0388  4.0388  2.9695  2.9695  2.9869  2.4421  2.1882  2.1882  1.7445  1.7445
  0.7427  0.7427  1.8469  1.6608  1.6608  1.1824  1.1824  0.7952  0.7952  1.1648
  1.1648  1.1358  0.7579  0.7579  0.8982  0.7706  0.7706  0.2642  0.2642  0.0501
  0.0501  0.0021  0.0046  0.0046  0.3592  0.3592  0.5038  0.5038  0.5598  0.4727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.28148416
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.76955205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08609240
  PAW double counting   =     10799.87105658   -10824.74336235
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.64565979
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09085110 eV

  energy without entropy =     -237.09085110  energy(sigma->0) =     -237.09085110


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      1.6314: real time      1.6403
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     30.6499: real time     30.8876
 BZINTS: Fermi energy:   -5.482734;  120.000000 electrons
         Band energy:-0.158355E+04;  BLOECHL correction:   -0.002995
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      3.0192: real time      3.0370
    MIXING:  cpu time      0.2045: real time      0.2055
    --------------------------------------------
      LOOP:  cpu time     35.5183: real time     35.7839

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.7952784E-04  (-0.2784440E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5040413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.309560     -0.733482 electrons x Angstroem
 Tr[quadrupol]     -1489.344761

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169888 eV
 added-field ion interaction         17.061561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24857E-01    rms(broyden)= 0.24857E-01
  rms(prec ) = 0.31437E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2359
  4.2128  4.2128  3.0221  3.0221  3.0186  2.4699  2.2174  2.2174  1.1691  1.1691
  1.9559  1.4303  1.4303  1.7234  1.7234  1.2446  1.2446  0.8398  0.8398  1.2169
  0.9323  0.9323  1.0735  1.0735  0.8872  0.7726  0.7726  0.2611  0.2611  0.0646
  0.0646  0.0013  0.0051  0.0051  0.3375  0.3375  0.5973  0.5973  0.4172  0.4172
  0.4788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.23141540
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.81724596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08768553
  PAW double counting   =     10799.93899182   -10824.81123788
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.54947043
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09077157 eV

  energy without entropy =     -237.09077157  energy(sigma->0) =     -237.09077157


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      1.6335: real time      1.6415
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     29.5597: real time     29.7951
 BZINTS: Fermi energy:   -5.482852;  120.000000 electrons
         Band energy:-0.158355E+04;  BLOECHL correction:   -0.003737
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0350: real time      3.0536
    MIXING:  cpu time      0.2101: real time      0.2113
    --------------------------------------------
      LOOP:  cpu time     34.4516: real time     34.7147

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.6880263E-03  (-0.1683404E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5039910 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.310988     -0.734282 electrons x Angstroem
 Tr[quadrupol]     -1489.383138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170259 eV
 added-field ion interaction         17.080159 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25200E-01    rms(broyden)= 0.25200E-01
  rms(prec ) = 0.31726E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2479
  4.6464  4.6464  2.3252  2.7111  2.7111  2.3432  2.3432  2.5976  2.5976  2.0962
  1.4152  1.4152  1.7813  1.7813  1.1487  1.1487  0.6762  0.6762  0.9202  0.9202
  1.0989  1.0989  0.9486  0.9486  0.9842  0.9842  0.1728  0.1728  0.3512  0.3512
  0.0051  0.0015  0.0035  0.0298  0.1452  0.7479  0.7479  0.5899  0.5899  0.5333
  0.5333  0.4703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.24964361
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.83740511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08773929
  PAW double counting   =     10799.91797063   -10824.79018729
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.54831067
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09145960 eV

  energy without entropy =     -237.09145960  energy(sigma->0) =     -237.09145960


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      1.6297: real time      1.6383
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     27.7787: real time     28.0053
 BZINTS: Fermi energy:   -5.483237;  120.000000 electrons
         Band energy:-0.158353E+04;  BLOECHL correction:   -0.003370
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      3.0183: real time      3.0361
    MIXING:  cpu time      0.2201: real time      0.2213
    --------------------------------------------
      LOOP:  cpu time     32.6601: real time     32.9143

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.4273820E-03  (-0.3547324E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5071919 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.310396     -0.733951 electrons x Angstroem
 Tr[quadrupol]     -1489.362372

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170105 eV
 added-field ion interaction         17.072454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53041E-02    rms(broyden)= 0.53035E-02
  rms(prec ) = 0.97945E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2968
  7.4694  3.6864  3.6864  1.5839  2.3927  2.3927  2.6010  2.5492  2.5492  2.1692
  1.4442  1.4442  1.2497  1.2497  1.7424  1.7424  1.2502  1.2502  0.6899  0.6899
  1.1534  1.1534  1.1444  0.8931  0.8931  0.3607  0.3607  0.1328  0.1328  0.0978
  0.0331  0.0031  0.0031  0.0052  0.5993  0.5993  0.7438  0.7438  0.5565  0.5565
  0.4664  0.6171  0.6816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.24209201
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.85025277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08794153
  PAW double counting   =     10799.92491490   -10824.79714629
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.52767155
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09103222 eV

  energy without entropy =     -237.09103222  energy(sigma->0) =     -237.09103222


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      1.6346: real time      1.6433
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     26.8799: real time     27.0843
 BZINTS: Fermi energy:   -5.482005;  120.000000 electrons
         Band energy:-0.158355E+04;  BLOECHL correction:   -0.004018
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      3.0326: real time      3.0525
    MIXING:  cpu time      0.2262: real time      0.2274
    --------------------------------------------
      LOOP:  cpu time     31.7865: real time     32.0208

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.9229331E-03  (-0.1699067E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5025230 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.310618     -0.734075 electrons x Angstroem
 Tr[quadrupol]     -1489.338656

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170162 eV
 added-field ion interaction         17.075337 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36942E-01    rms(broyden)= 0.36942E-01
  rms(prec ) = 0.45057E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3108
  7.6651  3.9000  3.9000  1.6923  2.4678  2.4678  2.5743  2.5743  2.6120  2.1684
  1.5662  1.5662  1.2565  1.2565  1.7541  1.7541  1.2392  1.2392  1.2377  1.2377
  1.1270  1.1270  0.6741  0.6741  0.2288  0.7832  0.7832  0.7836  0.7836  0.3579
  0.3579  0.5664  0.5664  0.5553  0.5553  0.5659  0.4303  0.4303  0.1156  0.0305
  0.0305  0.0095  0.0095  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.24491758
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.83570330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08774440
  PAW double counting   =     10799.87990632   -10824.75207338
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.54583672
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09195515 eV

  energy without entropy =     -237.09195515  energy(sigma->0) =     -237.09195515


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      1.6329: real time      1.6417
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     27.6538: real time     27.8777
 BZINTS: Fermi energy:   -5.482987;  120.000000 electrons
         Band energy:-0.158349E+04;  BLOECHL correction:   -0.002923
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.1529: real time      3.1772
    MIXING:  cpu time      0.2080: real time      0.2111
    --------------------------------------------
      LOOP:  cpu time     32.6606: real time     32.9208

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1321248E-02  (-0.9047711E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5071583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.308890     -0.733107 electrons x Angstroem
 Tr[quadrupol]     -1489.251764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169714 eV
 added-field ion interaction         17.052826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56622E-02    rms(broyden)= 0.56612E-02
  rms(prec ) = 0.10074E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2856
  5.6343  3.5699  3.5699  3.4170  3.4170  1.2270  2.1532  2.1532  1.8987  1.8987
  1.1885  1.1885  1.6912  1.6912  1.6248  1.6248  1.4628  1.2492  0.6918  0.6918
  0.9307  0.9307  0.8025  0.8025  0.3118  0.3118  0.5023  0.5023  0.0310  0.0058
  0.0002  0.0112  0.8541  0.1816  0.5884  0.5884  0.3928  0.3928  0.6003  0.6387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.22285517
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.86653580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08831329
  PAW double counting   =     10799.93513918   -10824.80740929
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.49208640
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09063390 eV

  energy without entropy =     -237.09063390  energy(sigma->0) =     -237.09063390


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      1.6376: real time      1.6499
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     26.8534: real time     27.0735
 BZINTS: Fermi energy:   -5.483129;  120.000000 electrons
         Band energy:-0.158353E+04;  BLOECHL correction:   -0.003424
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      3.0429: real time      3.0615
    MIXING:  cpu time      0.2038: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time     31.7512: real time     32.0033

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.5108410E-03  (-0.1378622E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5051982 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.310331     -0.733914 electrons x Angstroem
 Tr[quadrupol]     -1489.272960

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170088 eV
 added-field ion interaction         17.071596 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16522E-01    rms(broyden)= 0.16522E-01
  rms(prec ) = 0.21934E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2818
  6.8787  3.5898  3.5898  3.2501  3.2501  2.3292  2.3292  0.9104  1.2884  1.2884
  1.8244  1.8244  1.5520  1.5520  1.5259  1.5259  1.5490  1.1984  0.6942  0.6942
  0.3816  0.3816  0.5197  0.5197  0.0067  0.0001  0.0107  0.0173  0.8325  0.8325
  0.2374  0.2374  0.4238  0.4238  0.9383  0.8808  0.8808  0.4520  0.6362  0.6362
  0.6581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.24125139
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.85142969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08764858
  PAW double counting   =     10799.87917774   -10824.75139108
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.52549163
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09114474 eV

  energy without entropy =     -237.09114474  energy(sigma->0) =     -237.09114474


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      1.6342: real time      1.6431
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     28.1002: real time     28.3295
 BZINTS: Fermi energy:   -5.483886;  120.000000 electrons
         Band energy:-0.158348E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9680: real time      2.9881
    MIXING:  cpu time      0.2129: real time      0.2148
    --------------------------------------------
      LOOP:  cpu time     32.9239: real time     33.1842

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.3376037E-02  (-0.2492523E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5091618 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.308210     -0.732726 electrons x Angstroem
 Tr[quadrupol]     -1489.239434

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169538 eV
 added-field ion interaction         17.043965 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16954E-01    rms(broyden)= 0.16954E-01
  rms(prec ) = 0.19596E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2744
  6.6315  3.5640  3.5640  3.1668  3.1668  2.2591  2.2591  0.9451  1.4616  1.4616
  1.9569  1.9569  1.8272  1.8272  1.4858  1.4858  0.4632  0.4632  1.2458  0.7875
  0.7875  0.5636  0.5636  0.2943  0.2943  0.0291  0.0051  0.0006  0.0124  1.0769
  0.9376  0.9376  0.8145  0.8145  0.9372  0.2816  0.2816  0.6562  0.6562  0.4108
  0.5496  0.6406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.21416967
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.86444116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08793810
  PAW double counting   =     10799.89444465   -10824.76674578
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.48222413
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08776871 eV

  energy without entropy =     -237.08776871  energy(sigma->0) =     -237.08776871


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      1.6388: real time      1.6469
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     26.0130: real time     26.2122
 BZINTS: Fermi energy:   -5.482674;  120.000000 electrons
         Band energy:-0.158350E+04;  BLOECHL correction:   -0.003326
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0320: real time      3.0515
    MIXING:  cpu time      0.2186: real time      0.2203
    --------------------------------------------
      LOOP:  cpu time     30.9153: real time     31.1438

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.3357961E-02  (-0.1220477E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5042217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.308858     -0.733089 electrons x Angstroem
 Tr[quadrupol]     -1489.177820

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169706 eV
 added-field ion interaction         17.052415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24020E-01    rms(broyden)= 0.24020E-01
  rms(prec ) = 0.30346E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2900
  7.4866  2.4418  2.4418  3.1469  3.1469  3.0255  3.0255  1.4290  2.1180  2.1180
  1.5586  1.5586  1.8403  1.7377  1.5415  1.5415  1.4115  0.8555  0.8555  1.2572
  0.2233  0.2233  0.6744  0.6744  0.3086  0.3086  0.0020  0.0020  0.0005  0.1199
  0.4948  0.4948  0.8975  0.8592  0.8592  0.6963  0.6963  0.6792  0.6792  0.5600
  0.5600  0.4012  0.5154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.22245174
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.86351435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08814382
  PAW double counting   =     10799.89071344   -10824.76294550
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.49506575
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09112667 eV

  energy without entropy =     -237.09112667  energy(sigma->0) =     -237.09112667


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      1.6360: real time      1.6442
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     27.3453: real time     27.5638
 BZINTS: Fermi energy:   -5.483036;  120.000000 electrons
         Band energy:-0.158342E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      2.9667: real time      2.9888
    MIXING:  cpu time      0.2275: real time      0.2290
    --------------------------------------------
      LOOP:  cpu time     32.1839: real time     32.4343

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.3286708E-02  (-0.2931833E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5090993 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.305583     -0.731255 electrons x Angstroem
 Tr[quadrupol]     -1489.067879

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168858 eV
 added-field ion interaction         17.009740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16655E-01    rms(broyden)= 0.16654E-01
  rms(prec ) = 0.19274E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3140
  7.0258  2.9469  2.9469  3.1181  3.1181  3.1767  3.1767  1.3912  2.1521  2.1521
  2.1132  1.5421  1.5421  1.7968  1.5626  1.5626  0.9051  0.9051  0.8130  0.8130
  0.2335  0.2335  0.3632  0.3632  0.0022  0.0022  0.0010  0.0756  1.2336  1.0485
  1.0485  0.5170  0.5170  0.9664  0.9664  0.7773  0.7773  0.4977  0.4977  0.4040
  0.6797  0.6797  0.5854  0.5854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.18062541
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.89298476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08891808
  PAW double counting   =     10799.92225986   -10824.79457844
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.42117004
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08783996 eV

  energy without entropy =     -237.08783996  energy(sigma->0) =     -237.08783996


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      1.6333: real time      1.6455
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     26.6626: real time     26.8818
 BZINTS: Fermi energy:   -5.481981;  120.000000 electrons
         Band energy:-0.158344E+04;  BLOECHL correction:   -0.003277
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      3.0245: real time      3.0458
    MIXING:  cpu time      0.2074: real time      0.2087
    --------------------------------------------
      LOOP:  cpu time     31.5413: real time     31.7953

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.3329575E-02  (-0.1405296E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5037672 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.306398     -0.731711 electrons x Angstroem
 Tr[quadrupol]     -1489.013223

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169068 eV
 added-field ion interaction         17.020359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27226E-01    rms(broyden)= 0.27226E-01
  rms(prec ) = 0.34057E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3379
  6.6748  4.6051  3.3198  2.9313  2.9313  1.5368  2.4578  2.4578  2.0152  1.6835
  1.6835  1.6060  1.6060  1.4545  1.3198  1.3198  0.9235  0.9235  0.9775  0.9775
  0.4391  0.4391  0.2375  0.2375  0.0095  0.0005  0.0021  0.1097  0.7437  0.7437
  0.9938  0.8990  0.8990  0.7660  0.6789  0.6789  0.5256  0.5256  0.5576  0.6249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.19103373
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.89286723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08905259
  PAW double counting   =     10799.90786228   -10824.78012479
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.43521607
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09116953 eV

  energy without entropy =     -237.09116953  energy(sigma->0) =     -237.09116953


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      1.6315: real time      1.6416
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time     27.7814: real time     27.9959
 BZINTS: Fermi energy:   -5.481438;  120.000000 electrons
         Band energy:-0.158341E+04;  BLOECHL correction:   -0.006553
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      3.0181: real time      3.0363
    MIXING:  cpu time      0.2053: real time      0.2068
    --------------------------------------------
      LOOP:  cpu time     32.6556: real time     32.8999

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.3333814E-02  (-0.9696265E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5037998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.306599     -0.731824 electrons x Angstroem
 Tr[quadrupol]     -1488.920372

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169120 eV
 added-field ion interaction         17.022978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31752E-01    rms(broyden)= 0.31752E-01
  rms(prec ) = 0.37878E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3131
  6.7209  4.8390  3.2502  2.8704  2.8704  2.5995  2.5995  1.4537  1.9518  1.9518
  1.7372  1.7372  1.4707  1.4707  0.3992  1.2861  1.2861  0.8301  0.8301  0.9850
  0.9850  0.2185  0.2270  0.2270  0.0073  0.0080  0.0007  0.1271  0.9089  0.9089
  0.3991  0.3991  0.8128  0.8128  0.5149  0.5149  0.8055  0.7612  0.7612  0.6425
  0.6539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.19360033
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.92041467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08943598
  PAW double counting   =     10799.91083138   -10824.78299289
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.41405343
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09450335 eV

  energy without entropy =     -237.09450335  energy(sigma->0) =     -237.09450335


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      1.6367: real time      1.6455
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     28.2127: real time     28.4502
 BZINTS: Fermi energy:   -5.481747;  120.000000 electrons
         Band energy:-0.158341E+04;  BLOECHL correction:   -0.004472
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      3.0310: real time      3.0501
    MIXING:  cpu time      0.2116: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time     33.1048: real time     33.3713

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.2153498E-02  (-0.3792869E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5037405 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.306409     -0.731718 electrons x Angstroem
 Tr[quadrupol]     -1488.925120

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169071 eV
 added-field ion interaction         17.020508 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27917E-01    rms(broyden)= 0.27917E-01
  rms(prec ) = 0.34616E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3171
  6.8492  4.8619  1.5166  2.9409  2.9409  2.5991  2.5991  2.5106  2.5106  2.1516
  1.7294  1.7294  1.4244  1.4244  0.3878  0.3878  0.7857  0.7857  1.0180  1.0180
  1.2396  1.2396  1.1555  1.1555  0.2078  0.2078  0.0075  0.0007  0.0077  0.0938
  0.5787  0.5787  0.3729  0.8869  0.8869  0.5360  0.5360  0.5268  0.7366  0.7366
  0.7630  0.6910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.19117984
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.91898498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08936841
  PAW double counting   =     10799.91433825   -10824.78651702
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.41082430
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09234985 eV

  energy without entropy =     -237.09234985  energy(sigma->0) =     -237.09234985


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      1.6322: real time      1.6417
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     26.0095: real time     26.2141
 BZINTS: Fermi energy:   -5.482592;  120.000000 electrons
         Band energy:-0.158338E+04;  BLOECHL correction:   -0.006034
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      3.0193: real time      3.0367
    MIXING:  cpu time      0.2214: real time      0.2226
    --------------------------------------------
      LOOP:  cpu time     30.8952: real time     31.1280

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1495888E-02  (-0.1593056E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5098307 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.305001     -0.730929 electrons x Angstroem
 Tr[quadrupol]     -1488.887437

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168707 eV
 added-field ion interaction         17.002155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15538E-01    rms(broyden)= 0.15537E-01
  rms(prec ) = 0.19496E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3482
  7.9972  5.0785  3.0751  3.0751  3.1460  2.6298  2.6298  1.9472  1.9472  1.9145
  1.9145  0.7597  0.7597  1.6316  1.6316  1.3841  1.3841  1.0075  1.0075  0.7951
  0.7951  1.1828  1.1828  0.6531  0.6531  0.2587  0.2587  0.0645  0.0094  0.0002
  0.0073  0.1720  0.1720  0.9868  0.7869  0.7869  0.6371  0.6371  0.7352  0.7352
  0.5129  0.5129  0.5181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.17319100
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.93790833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08970816
  PAW double counting   =     10799.94663408   -10824.81885150
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.37570909
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09384574 eV

  energy without entropy =     -237.09384574  energy(sigma->0) =     -237.09384574


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      1.6220: real time      1.6408
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     32.2177: real time     32.4650
 BZINTS: Fermi energy:   -5.480739;  120.000000 electrons
         Band energy:-0.158342E+04;  BLOECHL correction:   -0.003723
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0269: real time      3.0457
    MIXING:  cpu time      0.2255: real time      0.2273
    --------------------------------------------
      LOOP:  cpu time     37.1052: real time     37.3920

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1960256E-02  (-0.2998252E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5023822 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.304727     -0.730775 electrons x Angstroem
 Tr[quadrupol]     -1488.908835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168636 eV
 added-field ion interaction         16.998586 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37922E-01    rms(broyden)= 0.37922E-01
  rms(prec ) = 0.46291E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3615
  7.9860  4.9744  3.3235  3.3235  3.2373  2.6336  2.6336  1.8626  1.8626  0.9614
  0.9614  2.0569  2.0569  1.6380  1.6380  1.4044  1.4044  1.2880  1.2880  1.0247
  1.0247  0.7880  0.7880  1.0438  0.0889  0.2291  0.2291  0.6422  0.6422  0.7489
  0.7489  0.0083  0.0005  0.0070  0.1011  0.7846  0.7846  0.2199  0.7376  0.6571
  0.5327  0.5327  0.5037  0.5037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.16969226
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.88598866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08911619
  PAW double counting   =     10799.90019672   -10824.77233985
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.42165210
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09188548 eV

  energy without entropy =     -237.09188548  energy(sigma->0) =     -237.09188548


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      1.6330: real time      1.7450
    SETDIJ:  cpu time      0.0231: real time      0.0232
     EDDAV:  cpu time     27.7959: real time     28.0372
 BZINTS: Fermi energy:   -5.482065;  120.000000 electrons
         Band energy:-0.158336E+04;  BLOECHL correction:   -0.002584
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0158: real time      3.0382
    MIXING:  cpu time      0.2106: real time      0.2122
    --------------------------------------------
      LOOP:  cpu time     32.6872: real time     33.0647

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.1409127E-02  (-0.1303136E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5078470 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.303364     -0.730012 electrons x Angstroem
 Tr[quadrupol]     -1488.776620

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168284 eV
 added-field ion interaction         16.980830 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74189E-02    rms(broyden)= 0.74180E-02
  rms(prec ) = 0.10794E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3633
  7.7749  4.3985  3.5881  3.5881  1.5979  2.5989  2.5989  2.0180  2.0180  1.8735
  1.8735  1.6155  1.6155  1.2422  1.2422  0.8323  0.8323  1.4074  0.2590  0.2590
  0.3402  0.3402  0.0001  0.0060  0.0060  0.0532  0.6996  0.6996  0.9998  0.9998
  1.0847  0.6461  0.6461  0.9074  0.8029  0.8029  0.3656  0.7425  0.5771  0.5771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.15228844
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.93024224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08976836
  PAW double counting   =     10799.98105994   -10824.85330745
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.35913335
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09047635 eV

  energy without entropy =     -237.09047635  energy(sigma->0) =     -237.09047635


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      1.6256: real time      1.6354
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time     27.1108: real time     27.3366
 BZINTS: Fermi energy:   -5.482254;  120.000000 electrons
         Band energy:-0.158338E+04;  BLOECHL correction:   -0.000895
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      3.0289: real time      3.0480
    MIXING:  cpu time      0.2054: real time      0.2066
    --------------------------------------------
      LOOP:  cpu time     31.9904: real time     32.2464

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.1638882E-02  (-0.6586828E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5085043 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302460     -0.729506 electrons x Angstroem
 Tr[quadrupol]     -1488.798969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168051 eV
 added-field ion interaction         16.969061 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12333E-01    rms(broyden)= 0.12333E-01
  rms(prec ) = 0.14941E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3818
  8.1670  5.4383  1.5452  3.2660  3.2660  2.8405  2.8405  2.0842  2.0842  2.0601
  1.7614  1.7614  0.3657  0.7487  0.7487  1.1443  1.1443  1.3326  1.3326  1.3922
  0.1478  0.3704  0.3704  0.0056  0.0001  0.0016  1.0916  0.1240  0.8914  0.8914
  0.7309  0.7309  0.8405  0.8405  0.7155  0.7155  0.4619  0.4619  0.7306  0.6031
  0.6031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.14075331
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.89740085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08940792
  PAW double counting   =     10799.92490329   -10824.79715681
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.37843428
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08883747 eV

  energy without entropy =     -237.08883747  energy(sigma->0) =     -237.08883747


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      1.6299: real time      1.6391
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     25.9946: real time     26.2010
 BZINTS: Fermi energy:   -5.480801;  120.000000 electrons
         Band energy:-0.158341E+04;  BLOECHL correction:   -0.003600
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0244: real time      3.0435
    MIXING:  cpu time      0.2148: real time      0.2159
    --------------------------------------------
      LOOP:  cpu time     30.8767: real time     31.1125

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.2947547E-02  (-0.2660723E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5024723 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.303139     -0.729886 electrons x Angstroem
 Tr[quadrupol]     -1488.706625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168226 eV
 added-field ion interaction         16.977898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37215E-01    rms(broyden)= 0.37215E-01
  rms(prec ) = 0.45525E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3957
  8.4213  5.4845  3.4912  3.4912  1.5077  1.5077  2.5465  2.5465  2.1263  2.1263
  2.1271  1.7265  1.7265  1.2055  1.2055  0.7132  0.7132  1.4665  0.1204  1.2668
  1.0737  1.0737  1.1521  1.1521  0.0082  0.0001  0.0009  0.1012  0.3497  0.3497
  0.7296  0.7296  0.4398  0.4398  0.5363  0.7486  0.7376  0.7376  0.6769  0.6769
  0.6920  0.6920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.14941537
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.87883379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08929973
  PAW double counting   =     10799.90342240   -10824.77561757
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.40856111
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09178502 eV

  energy without entropy =     -237.09178502  energy(sigma->0) =     -237.09178502


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      1.6324: real time      1.6409
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     26.4312: real time     26.6559
 BZINTS: Fermi energy:   -5.481558;  120.000000 electrons
         Band energy:-0.158336E+04;  BLOECHL correction:   -0.004398
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0281: real time      3.0470
    MIXING:  cpu time      0.2206: real time      0.2222
    --------------------------------------------
      LOOP:  cpu time     31.3250: real time     31.5790

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.5711015E-03  (-0.5374363E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5063231 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302098     -0.729303 electrons x Angstroem
 Tr[quadrupol]     -1488.569374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167957 eV
 added-field ion interaction         16.964334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94304E-02    rms(broyden)= 0.94302E-02
  rms(prec ) = 0.14087E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4020
  7.8107  6.3026  2.2263  3.4124  3.4124  2.7938  2.7938  2.3996  2.3996  1.9944
  0.9618  0.9618  1.6128  1.6128  1.2267  1.2267  1.5314  1.3492  1.3492  1.3240
  0.7397  0.7397  0.1954  0.1954  0.0042  0.0042  0.0002  0.3005  0.3005  0.3225
  0.4181  0.4181  0.8811  0.8811  0.7830  0.7830  0.5636  0.6923  0.6923  0.6533
  0.6533  0.6811  0.6811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.13611994
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.91051070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08990682
  PAW double counting   =     10799.94374395   -10824.81596464
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.36474144
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09235612 eV

  energy without entropy =     -237.09235612  energy(sigma->0) =     -237.09235612


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      1.6348: real time      1.6430
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     26.9139: real time     27.1264
 BZINTS: Fermi energy:   -5.480996;  120.000000 electrons
         Band energy:-0.158341E+04;  BLOECHL correction:   -0.006526
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      3.0274: real time      3.0454
    MIXING:  cpu time      0.2269: real time      0.2283
    --------------------------------------------
      LOOP:  cpu time     31.8166: real time     32.0568

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.2264376E-02  (-0.6120226E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5038739 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302798     -0.729695 electrons x Angstroem
 Tr[quadrupol]     -1488.599010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168138 eV
 added-field ion interaction         16.973459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31365E-01    rms(broyden)= 0.31365E-01
  rms(prec ) = 0.37425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4437
  7.8539  6.7221  2.4124  3.6482  3.6482  2.9608  2.3821  2.3821  2.2278  2.2278
  2.1051  1.1865  1.1865  1.8166  1.4774  1.4774  1.3516  1.3516  1.3219  1.3219
  0.7408  0.7408  0.4636  0.4636  0.1211  0.1211  0.0057  0.0057  0.0005  0.1456
  0.7268  0.7268  0.8484  0.8484  0.3988  0.8093  0.8093  0.6656  0.6656  0.6062
  0.6062  0.6753  0.6753  0.5903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.14506433
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.88017366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08944883
  PAW double counting   =     10799.90343009   -10824.77558991
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.40589012
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09462050 eV

  energy without entropy =     -237.09462050  energy(sigma->0) =     -237.09462050


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      1.6327: real time      1.6411
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     28.0138: real time     28.2484
 BZINTS: Fermi energy:   -5.481162;  120.000000 electrons
         Band energy:-0.158340E+04;  BLOECHL correction:   -0.006505
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      3.0254: real time      3.0440
    MIXING:  cpu time      0.2108: real time      0.2121
    --------------------------------------------
      LOOP:  cpu time     32.8954: real time     33.1583

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.5085714E-04  (-0.5941359E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5041029 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302289     -0.729410 electrons x Angstroem
 Tr[quadrupol]     -1488.513769

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168007 eV
 added-field ion interaction         16.966824 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28720E-01    rms(broyden)= 0.28720E-01
  rms(prec ) = 0.34590E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4075
  7.5951  5.4847  1.7083  3.2634  3.2634  2.7697  2.7697  2.3956  2.3956  2.0748
  1.7324  1.6767  1.6767  0.9429  0.9429  1.3176  1.3176  0.3587  0.3587  1.0434
  1.0434  0.1336  0.0177  0.0013  0.0013  1.0330  1.0330  0.1799  0.6792  0.6792
  0.9839  0.4714  0.4714  0.4514  0.6267  0.6267  0.7505  0.7505  0.5801  0.6979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.13856012
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.87975313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08951804
  PAW double counting   =     10799.92963079   -10824.80181671
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.39979869
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09456964 eV

  energy without entropy =     -237.09456964  energy(sigma->0) =     -237.09456964


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      1.6287: real time      1.6385
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     31.9727: real time     32.2212
 BZINTS: Fermi energy:   -5.485731;  120.000000 electrons
         Band energy:-0.158335E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      2.9688: real time      2.9896
    MIXING:  cpu time      0.2038: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time     36.7824: real time     37.0625

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.6498664E-02  (-0.1050850E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5093839 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.301904     -0.729194 electrons x Angstroem
 Tr[quadrupol]     -1488.488490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167907 eV
 added-field ion interaction         16.961815 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18371E-01    rms(broyden)= 0.18370E-01
  rms(prec ) = 0.21082E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3647
  6.7945  4.0679  1.8133  3.1692  3.1692  2.5524  2.5524  2.7934  2.3143  2.3143
  2.0604  2.0604  1.7227  1.1040  1.1040  1.3536  1.3536  0.4104  0.4104  1.3619
  0.0904  1.0361  1.0361  0.0153  0.0005  0.0106  0.0841  0.4084  0.4084  0.6625
  0.6625  0.3118  0.8199  0.8199  1.0040  0.9473  0.4947  0.6736  0.6736  0.7093
  0.6029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.13365070
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.91604973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08952064
  PAW double counting   =     10800.08119438   -10824.95380244
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.35167447
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08807098 eV

  energy without entropy =     -237.08807098  energy(sigma->0) =     -237.08807098


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      1.6307: real time      1.6391
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     33.7559: real time     34.0407
 BZINTS: Fermi energy:   -5.483935;  120.000000 electrons
         Band energy:-0.158337E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0036
    CHARGE:  cpu time      2.9718: real time      2.9930
    MIXING:  cpu time      0.2137: real time      0.2152
    --------------------------------------------
      LOOP:  cpu time     38.5806: real time     38.8966

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1698840E-03  (-0.4420682E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5091854 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.303905     -0.730315 electrons x Angstroem
 Tr[quadrupol]     -1488.402872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168424 eV
 added-field ion interaction         16.987877 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17243E-01    rms(broyden)= 0.17243E-01
  rms(prec ) = 0.19914E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3627
  6.8206  3.6656  3.6656  3.1742  3.1742  1.8009  1.8009  2.2959  2.2959  2.3519
  1.7372  1.7372  2.1430  1.7374  0.9217  0.9217  1.3582  1.3582  1.3231  1.1131
  1.1131  0.5848  0.5848  0.1834  0.1834  0.0268  0.0020  0.0005  0.0652  0.6520
  0.6520  0.9851  0.9256  0.9256  0.8262  0.8262  0.3380  0.5026  0.5026  0.6308
  0.6308  0.6943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.15919566
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.92368568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08970116
  PAW double counting   =     10800.13955557   -10825.01211330
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.36964443
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08790109 eV

  energy without entropy =     -237.08790109  energy(sigma->0) =     -237.08790109


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      1.6295: real time      1.6398
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     28.4336: real time     28.6607
 BZINTS: Fermi energy:   -5.485079;  120.000000 electrons
         Band energy:-0.158337E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0039
    CHARGE:  cpu time      3.1711: real time      3.1961
    MIXING:  cpu time      0.2971: real time      0.2991
    --------------------------------------------
      LOOP:  cpu time     33.5399: real time     33.8043

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1134396E-03  (-0.4554866E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5093346 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.303077     -0.729851 electrons x Angstroem
 Tr[quadrupol]     -1488.473946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168210 eV
 added-field ion interaction         16.977088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18398E-01    rms(broyden)= 0.18398E-01
  rms(prec ) = 0.21085E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3591
  6.7863  4.3761  3.2263  3.2263  3.2960  2.1854  2.1854  2.4729  2.4729  2.5080
  0.7014  2.1124  0.6811  0.6811  1.7203  1.2659  1.2659  1.3522  1.3522  1.3456
  1.0886  1.0886  0.0886  0.7166  0.7166  0.0005  0.0048  0.0341  0.2044  0.2044
  0.6433  0.6433  0.8462  0.8462  0.9496  0.9247  0.9247  0.3463  0.5042  0.5042
  0.6308  0.6308  0.6851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.14862130
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.91098936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08941445
  PAW double counting   =     10800.14320047   -10825.01590041
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.37145092
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08801453 eV

  energy without entropy =     -237.08801453  energy(sigma->0) =     -237.08801453


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      1.6218: real time      1.6536
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     32.4323: real time     32.7179
 BZINTS: Fermi energy:   -5.487691;  120.000000 electrons
         Band energy:-0.158338E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      2.9758: real time      2.9993
    MIXING:  cpu time      0.2282: real time      0.2297
    --------------------------------------------
      LOOP:  cpu time     37.2669: real time     37.6094

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1202418E-03  (-0.1537942E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5094136 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302445     -0.729497 electrons x Angstroem
 Tr[quadrupol]     -1488.550065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168047 eV
 added-field ion interaction         16.968854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19099E-01    rms(broyden)= 0.19099E-01
  rms(prec ) = 0.21757E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3892
  7.5074  3.9739  3.9739  3.3503  3.3503  1.2587  2.3370  2.3370  2.4837  2.4837
  2.5021  2.1122  1.7125  1.3388  1.3388  0.7191  0.7191  1.2975  1.2975  1.3619
  1.0809  1.0809  0.7653  0.7653  0.0505  0.0014  0.0040  0.1155  0.1155  0.2715
  0.2715  0.6143  0.6143  0.3189  0.9952  0.9330  0.9330  0.8003  0.8003  0.5076
  0.6169  0.6169  0.6987  0.6987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.14055046
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.89238069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08897354
  PAW double counting   =     10800.15454451   -10825.02738751
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.38152502
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08813477 eV

  energy without entropy =     -237.08813477  energy(sigma->0) =     -237.08813477


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      1.6303: real time      1.6409
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     27.1273: real time     27.3449
 BZINTS: Fermi energy:   -5.484674;  120.000000 electrons
         Band energy:-0.158338E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      2.9599: real time      2.9809
    MIXING:  cpu time      0.2150: real time      0.2164
    --------------------------------------------
      LOOP:  cpu time     31.9409: real time     32.1915

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.1084656E-03  (-0.7087916E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5093547 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.303262     -0.729955 electrons x Angstroem
 Tr[quadrupol]     -1488.506504

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168258 eV
 added-field ion interaction         16.979508 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18609E-01    rms(broyden)= 0.18609E-01
  rms(prec ) = 0.21286E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4439
  5.8350  4.5460  4.5460  3.8686  3.8686  3.4481  2.3611  1.9469  1.9469  1.9743
  1.8399  1.7354  1.7354  1.5131  1.5131  0.9455  0.9455  0.4186  0.4186  0.1808
  0.1808  1.1560  1.0143  1.0143  0.9832  0.9832  0.0180  0.0002  0.1118  0.7949
  0.7949  0.6848  0.6848  0.5146  0.5146  0.3588  0.4417  0.7129  0.6016  0.6016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.15099252
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.90408795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08924355
  PAW double counting   =     10800.14592533   -10825.01866310
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.38052660
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08802631 eV

  energy without entropy =     -237.08802631  energy(sigma->0) =     -237.08802631


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      1.6603: real time      1.6707
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.0114: real time     34.2795
 BZINTS: Fermi energy:   -5.477214;  120.000000 electrons
         Band energy:-0.158438E+04;  BLOECHL correction:   -0.006082
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0301: real time      3.0482
    MIXING:  cpu time      0.2044: real time      0.2061
    --------------------------------------------
      LOOP:  cpu time     38.9196: real time     39.2178

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2309395E-01  (-0.1836264E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4750853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.339425     -0.750209 electrons x Angstroem
 Tr[quadrupol]     -1489.885435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177725 eV
 added-field ion interaction         17.450649 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12954E+00    rms(broyden)= 0.12954E+00
  rms(prec ) = 0.16526E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4591
  8.4980  4.0698  4.0698  4.0479  4.0479  2.7106  2.7106  1.6428  1.6428  2.1243
  1.8243  1.4693  1.4693  1.5980  1.5980  0.9117  0.9117  0.5267  0.5267  0.0701
  0.0002  0.0144  0.0144  0.5954  0.5954  0.9437  0.9437  1.0161  1.0161  1.0547
  0.9009  0.9009  0.7418  0.7418  0.6152  0.6152  0.6856  0.6856  0.3805  0.4449
  0.4449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.61266666
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.37518448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07853358
  PAW double counting   =     10799.81629646   -10824.68863644
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.38388598
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11112026 eV

  energy without entropy =     -237.11112026  energy(sigma->0) =     -237.11112026


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      1.6406: real time      1.6514
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     35.0721: real time     35.3666
 BZINTS: Fermi energy:   -5.487847;  120.000000 electrons
         Band energy:-0.158353E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      2.9746: real time      2.9926
    MIXING:  cpu time      0.2117: real time      0.2131
    --------------------------------------------
      LOOP:  cpu time     39.9077: real time     40.2323

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2262297E-01  (-0.4086192E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5095735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.300567     -0.728445 electrons x Angstroem
 Tr[quadrupol]     -1489.182506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167563 eV
 added-field ion interaction         16.944395 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20806E-01    rms(broyden)= 0.20804E-01
  rms(prec ) = 0.23316E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4726
  8.4955  4.4420  4.4420  4.0008  4.0008  2.7442  2.7442  1.6622  1.6622  2.1316
  1.8755  1.8755  0.8259  0.8259  0.9333  0.9333  1.2224  1.2224  1.3132  1.3132
  1.2130  1.1196  1.1196  1.0200  1.0200  0.6072  0.6072  0.0621  0.0145  0.0006
  0.0006  0.7665  0.7665  0.6804  0.6804  0.6145  0.6145  0.5336  0.5336  0.4076
  0.4076  0.3942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.11657500
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.71799156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08574419
  PAW double counting   =     10799.88315443   -10824.75598086
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.52908842
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08849728 eV

  energy without entropy =     -237.08849728  energy(sigma->0) =     -237.08849728


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      1.6488: real time      1.6578
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     34.4278: real time     34.6961
 BZINTS: Fermi energy:   -5.487885;  120.000000 electrons
         Band energy:-0.158387E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9817: real time      2.9998
    MIXING:  cpu time      0.2199: real time      0.2211
    --------------------------------------------
      LOOP:  cpu time     39.2860: real time     39.5825

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3460597E-03  (-0.5650416E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5096437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313392     -0.735628 electrons x Angstroem
 Tr[quadrupol]     -1489.970258

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170883 eV
 added-field ion interaction         17.111478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21831E-01    rms(broyden)= 0.21831E-01
  rms(prec ) = 0.24265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4851
  8.5430  4.7386  4.7386  3.9260  3.9260  2.7565  2.7565  1.4401  1.4401  2.1054
  2.0085  2.0085  1.5419  1.5419  1.4788  1.4788  0.8657  0.8657  1.2784  1.2784
  1.2817  1.0307  1.0307  1.0073  1.0073  0.0451  0.0001  0.0141  0.0141  0.5498
  0.5498  0.7027  0.7027  0.2638  0.3951  0.3951  0.5795  0.5795  0.4149  0.6121
  0.6121  0.6895  0.6647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.28033698
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.53856643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08117317
  PAW double counting   =     10799.74409637   -10824.61684695
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.86743430
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08815122 eV

  energy without entropy =     -237.08815122  energy(sigma->0) =     -237.08815122


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      1.6496: real time      1.6582
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.6551: real time     34.9364
 BZINTS: Fermi energy:   -5.484488;  120.000000 electrons
         Band energy:-0.158392E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9626: real time      2.9813
    MIXING:  cpu time      0.2281: real time      0.2293
    --------------------------------------------
      LOOP:  cpu time     39.5040: real time     39.8138

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.7180247E-04  (-0.1106653E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5097089 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313991     -0.735964 electrons x Angstroem
 Tr[quadrupol]     -1490.032768

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171040 eV
 added-field ion interaction         17.119293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22670E-01    rms(broyden)= 0.22670E-01
  rms(prec ) = 0.25045E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4713
  8.5209  4.8329  4.8329  4.0624  4.0624  2.8279  2.8279  1.3187  1.3187  2.1505
  1.9851  1.9851  1.6101  1.6101  1.5441  1.5441  0.2322  0.7745  0.7745  1.2540
  1.2110  1.2110  1.0316  1.0316  1.0054  1.0054  0.0444  0.0586  0.0046  0.0001
  0.5953  0.5953  0.7077  0.7077  0.2557  0.4154  0.4643  0.4643  0.6002  0.6002
  0.5893  0.5893  0.7405  0.7405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.28799617
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.49596114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08047790
  PAW double counting   =     10799.73763572   -10824.61045614
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.91700548
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08822303 eV

  energy without entropy =     -237.08822303  energy(sigma->0) =     -237.08822303


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      1.6451: real time      1.6536
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     32.6272: real time     32.9043
 BZINTS: Fermi energy:   -5.484124;  120.000000 electrons
         Band energy:-0.158385E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      2.9808: real time      3.0033
    MIXING:  cpu time      0.2093: real time      0.2108
    --------------------------------------------
      LOOP:  cpu time     37.4708: real time     37.7803

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.1546916E-03  (-0.1983415E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5096031 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.312468     -0.735111 electrons x Angstroem
 Tr[quadrupol]     -1489.784508

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170643 eV
 added-field ion interaction         17.099444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21417E-01    rms(broyden)= 0.21417E-01
  rms(prec ) = 0.23854E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4527
  8.2795  5.0000  3.8883  3.8883  2.4723  2.4723  2.5844  2.5844  2.1336  1.2555
  1.2555  1.2930  1.2930  0.4227  0.4227  1.5174  1.5174  1.2997  1.2997  1.3206
  1.3206  1.1718  0.9942  0.9942  0.0407  0.0407  0.0058  0.0016  0.6680  0.6680
  0.5081  0.5081  0.3091  0.8751  0.7295  0.7295  0.4817  0.5951  0.5951  0.6720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.26854398
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.54933650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08173101
  PAW double counting   =     10799.73958333   -10824.61221550
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.84546461
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08806834 eV

  energy without entropy =     -237.08806834  energy(sigma->0) =     -237.08806834


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      1.6451: real time      1.6556
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     32.6739: real time     32.9647
 BZINTS: Fermi energy:   -5.486960;  120.000000 electrons
         Band energy:-0.158393E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9765: real time      2.9995
    MIXING:  cpu time      0.2055: real time      0.2067
    --------------------------------------------
      LOOP:  cpu time     37.5094: real time     37.8349

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.5078922E-03  (-0.1179022E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5098572 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.312515     -0.735137 electrons x Angstroem
 Tr[quadrupol]     -1490.289779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170655 eV
 added-field ion interaction         17.100051 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23797E-01    rms(broyden)= 0.23797E-01
  rms(prec ) = 0.26121E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4767
  8.9256  5.2125  3.9598  3.9598  2.6528  2.6528  2.4747  2.4747  1.3190  1.3190
  1.7748  1.7748  1.3719  1.3719  1.5356  1.5356  1.5170  1.5170  0.4064  0.4064
  0.9216  0.9216  0.0564  0.0564  0.0006  0.0045  1.1580  0.9937  0.9937  0.4251
  0.4251  0.1864  1.0526  0.4840  0.4840  0.7641  0.7641  0.6417  0.6417  0.6945
  0.7137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.26913830
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.46127965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07942236
  PAW double counting   =     10799.76345099   -10824.63654236
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.93185581
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08857623 eV

  energy without entropy =     -237.08857623  energy(sigma->0) =     -237.08857623


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      1.6405: real time      1.6686
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.5503: real time     33.8166
 BZINTS: Fermi energy:   -5.486784;  120.000000 electrons
         Band energy:-0.158393E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9667: real time      2.9990
    MIXING:  cpu time      0.2110: real time      0.2126
    --------------------------------------------
      LOOP:  cpu time     38.3770: real time     38.7053

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1644121E-04  (-0.6910685E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5098358 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.312496     -0.735127 electrons x Angstroem
 Tr[quadrupol]     -1490.300438

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170651 eV
 added-field ion interaction         17.099813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23987E-01    rms(broyden)= 0.23987E-01
  rms(prec ) = 0.26300E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4680
  9.3697  5.0238  4.2469  4.2469  2.7936  2.7936  2.5471  2.5471  1.2636  1.2636
  1.3818  1.3818  1.8001  1.8001  1.5623  1.5623  0.5621  0.5621  1.4524  1.4524
  0.9455  0.9455  0.0568  0.0568  0.0119  0.0009  0.0148  0.4043  0.4043  0.2929
  0.2929  1.0680  1.0680  0.8923  0.8923  0.5036  0.6712  0.6712  0.6869  0.6869
  0.7858  0.6916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.26890541
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.45862059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07936000
  PAW double counting   =     10799.76473011   -10824.63783566
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.93422188
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08859267 eV

  energy without entropy =     -237.08859267  energy(sigma->0) =     -237.08859267


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      1.6504: real time      1.6589
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     32.4546: real time     32.7291
 BZINTS: Fermi energy:   -5.486631;  120.000000 electrons
         Band energy:-0.158389E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      2.9613: real time      2.9826
    MIXING:  cpu time      0.2191: real time      0.2205
    --------------------------------------------
      LOOP:  cpu time     37.2939: real time     37.5998

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.2144509E-03  (-0.9505732E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5097618 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.312219     -0.734971 electrons x Angstroem
 Tr[quadrupol]     -1490.043909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170578 eV
 added-field ion interaction         17.096195 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23150E-01    rms(broyden)= 0.23150E-01
  rms(prec ) = 0.25505E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5058
  9.3889  5.0615  4.3076  4.3076  2.3523  2.3523  2.6242  2.6242  2.4022  2.4022
  2.0063  2.0063  1.3881  1.3881  0.6142  0.6142  1.6060  1.6060  0.8997  0.8997
  1.0752  1.0752  0.0327  0.0005  0.0137  0.0215  0.0432  0.4602  0.4602  1.1469
  1.1469  0.2799  0.9534  0.9534  0.8416  0.8416  0.6567  0.6567  0.5481  0.5481
  0.7908  0.6765  0.6765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.26535925
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.49617477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08039086
  PAW double counting   =     10799.83744266   -10824.71048417
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.89400199
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08837822 eV

  energy without entropy =     -237.08837822  energy(sigma->0) =     -237.08837822


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      1.6508: real time      1.6614
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     30.8920: real time     31.1410
 BZINTS: Fermi energy:   -5.486416;  120.000000 electrons
         Band energy:-0.158390E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9753: real time      2.9938
    MIXING:  cpu time      0.2251: real time      0.2264
    --------------------------------------------
      LOOP:  cpu time     35.7509: real time     36.0304

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) : 0.9673352E-04  (-0.3546833E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5097418 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.312801     -0.735298 electrons x Angstroem
 Tr[quadrupol]     -1489.973553

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170730 eV
 added-field ion interaction         17.103783 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22966E-01    rms(broyden)= 0.22966E-01
  rms(prec ) = 0.25321E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4835
  9.3361  5.0781  4.3900  4.3900  2.2640  2.2640  2.6277  2.6277  2.2958  2.2958
  1.5816  1.5816  2.0166  2.0166  0.7504  0.7504  1.5318  1.5318  1.0407  1.0407
  0.1646  0.8533  0.8533  1.1890  1.1890  0.4967  0.4967  0.0000  0.0080  0.0475
  0.0475  0.1085  0.2452  0.9702  0.9702  0.8329  0.8329  0.6468  0.6468  0.5530
  0.5530  0.8056  0.6758  0.6758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.27279640
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.49669211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08056399
  PAW double counting   =     10799.87897474   -10824.75206695
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.90094750
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08828148 eV

  energy without entropy =     -237.08828148  energy(sigma->0) =     -237.08828148


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      1.6505: real time      1.6596
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     28.2337: real time     28.4586
 BZINTS: Fermi energy:   -5.483565;  120.000000 electrons
         Band energy:-0.158392E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      2.9615: real time      2.9874
    MIXING:  cpu time      0.2097: real time      0.2114
    --------------------------------------------
      LOOP:  cpu time     33.0638: real time     33.3254

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.3990585E-04  (-0.8011793E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5097330 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313497     -0.735688 electrons x Angstroem
 Tr[quadrupol]     -1489.977681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170911 eV
 added-field ion interaction         17.112855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23021E-01    rms(broyden)= 0.23021E-01
  rms(prec ) = 0.25367E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4938
 10.5269  4.7522  4.7522  3.4732  3.4732  2.4066  2.4066  2.3020  1.9505  1.9505
  1.4533  1.4533  1.7113  1.1918  1.1918  0.8169  0.8169  1.3693  0.2538  0.2538
  0.1924  1.0668  1.0668  0.7066  0.7066  0.0003  0.0170  0.0170  0.1682  0.1682
  0.9440  0.9440  0.8638  0.8638  0.6759  0.6759  0.6489  0.4476  0.5353  0.5353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.28168682
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.48732701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08043612
  PAW double counting   =     10799.88831533   -10824.76142333
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.91901945
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08824158 eV

  energy without entropy =     -237.08824158  energy(sigma->0) =     -237.08824158


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      1.6491: real time      1.6579
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     31.7621: real time     32.0167
 BZINTS: Fermi energy:   -5.485057;  120.000000 electrons
         Band energy:-0.158397E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9844: real time      3.0030
    MIXING:  cpu time      0.2043: real time      0.2053
    --------------------------------------------
      LOOP:  cpu time     36.6076: real time     36.8907

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.2972560E-03  (-0.2836717E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5098480 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.312535     -0.735149 electrons x Angstroem
 Tr[quadrupol]     -1490.154866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170661 eV
 added-field ion interaction         17.100320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24790E-01    rms(broyden)= 0.24790E-01
  rms(prec ) = 0.27029E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5253
 10.8036  4.8175  4.8175  3.8205  3.8205  2.5668  2.5668  2.3876  1.1225  1.1225
  1.5228  1.5228  1.7103  1.7103  1.6679  1.2190  1.2190  1.4566  0.2267  0.6366
  0.6366  0.7690  0.7690  1.0570  1.0570  0.0004  0.0095  0.0148  0.1151  0.1151
  0.1653  1.0107  1.0107  0.6055  0.6055  0.5385  0.5385  0.7193  0.7193  0.6716
  0.6716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.26940256
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.41793250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07936162
  PAW double counting   =     10799.94759572   -10824.82111081
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.97494536
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08853883 eV

  energy without entropy =     -237.08853883  energy(sigma->0) =     -237.08853883


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      1.6475: real time      1.6563
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     30.4779: real time     30.7138
 BZINTS: Fermi energy:   -5.483611;  120.000000 electrons
         Band energy:-0.158400E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      2.9705: real time      2.9881
    MIXING:  cpu time      0.2109: real time      0.2126
    --------------------------------------------
      LOOP:  cpu time     35.3154: real time     35.5794

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.2208148E-04  (-0.6091290E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5098430 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.312744     -0.735265 electrons x Angstroem
 Tr[quadrupol]     -1490.185214

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170715 eV
 added-field ion interaction         17.103036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25243E-01    rms(broyden)= 0.25243E-01
  rms(prec ) = 0.27452E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4922
 10.6869  4.7935  4.7935  3.7824  3.7824  2.5169  2.5169  2.4087  0.9277  1.7246
  1.7246  1.5589  1.5589  1.6571  1.4979  1.2369  1.2369  0.9927  0.9927  1.0877
  1.0877  0.8148  0.8148  0.9697  0.9697  0.4561  0.4561  0.1056  0.1056  0.0004
  0.0198  0.0198  0.0961  0.1972  0.8246  0.6068  0.6068  0.5382  0.5382  0.6530
  0.6530  0.6615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.27206376
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.39973506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07916585
  PAW double counting   =     10799.93474310   -10824.80830073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.99558777
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08856092 eV

  energy without entropy =     -237.08856092  energy(sigma->0) =     -237.08856092


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      1.6479: real time      1.6567
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     28.6520: real time     28.9073
 BZINTS: Fermi energy:   -5.485169;  120.000000 electrons
         Band energy:-0.158402E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      2.9788: real time      2.9990
    MIXING:  cpu time      0.2200: real time      0.2217
    --------------------------------------------
      LOOP:  cpu time     33.5067: real time     33.7927

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.8531647E-04  (-0.1858044E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5098790 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.312898     -0.735352 electrons x Angstroem
 Tr[quadrupol]     -1490.281169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170755 eV
 added-field ion interaction         17.105050 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25623E-01    rms(broyden)= 0.25623E-01
  rms(prec ) = 0.27815E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4889
 10.4249  4.6717  4.6717  4.0340  4.0340  2.5152  2.3102  2.3102  1.8407  1.8407
  1.6867  1.6867  1.7432  0.8610  0.8610  1.0802  1.0802  1.5006  1.2380  1.2380
  1.1445  1.1445  0.8287  0.8287  0.1461  0.1390  0.1390  0.9144  0.9144  0.0001
  0.0116  0.0884  0.0502  0.4324  0.4324  0.7816  0.7816  0.6232  0.6232  0.5484
  0.5484  0.6370  0.6370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.27403725
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.38142799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07870075
  PAW double counting   =     10799.90954382   -10824.78313997
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.01545004
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08864623 eV

  energy without entropy =     -237.08864623  energy(sigma->0) =     -237.08864623


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      1.6473: real time      1.6572
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     31.7584: real time     32.0396
 BZINTS: Fermi energy:   -5.487138;  120.000000 electrons
         Band energy:-0.158404E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9693: real time      2.9900
    MIXING:  cpu time      0.2270: real time      0.2284
    --------------------------------------------
      LOOP:  cpu time     36.6107: real time     36.9240

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.1749987E-03  (-0.5761255E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5099525 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.312765     -0.735278 electrons x Angstroem
 Tr[quadrupol]     -1490.466557

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170721 eV
 added-field ion interaction         17.103320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26105E-01    rms(broyden)= 0.26105E-01
  rms(prec ) = 0.28283E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5442
 11.1176  4.9089  4.9089  4.8893  4.0097  2.4130  2.3013  2.3013  2.1134  2.1134
  1.7771  1.7771  1.8327  1.0651  1.0651  1.3147  1.3147  1.2053  1.2053  1.4723
  0.1138  0.1138  0.1019  0.0001  0.0096  0.0989  0.0989  0.5810  0.5810  0.7646
  0.7646  1.0910  1.0910  0.8395  0.8395  0.5591  0.5591  0.7442  0.7442  0.7765
  0.5427  0.5427  0.6655  0.6169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.27234224
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.35867056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07799780
  PAW double counting   =     10799.83417038   -10824.70775895
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.03599209
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08882123 eV

  energy without entropy =     -237.08882123  energy(sigma->0) =     -237.08882123


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      1.6391: real time      1.6497
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     34.4430: real time     34.7749
 BZINTS: Fermi energy:   -5.488318;  120.000000 electrons
         Band energy:-0.158403E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      2.9817: real time      3.0012
    MIXING:  cpu time      0.2113: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time     39.2833: real time     39.6467

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2396785E-03  (-0.6465833E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.310906     -0.734236 electrons x Angstroem
 Tr[quadrupol]     -1490.535560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170237 eV
 added-field ion interaction         17.079097 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26749E-01    rms(broyden)= 0.26749E-01
  rms(prec ) = 0.28900E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4904
  5.4904  5.4904  5.5180  4.9435  3.4567  2.5349  2.5349  2.5148  2.5148  1.3415
  1.3415  1.4326  1.4326  1.7247  1.6460  1.3577  1.3577  0.8256  0.8256  1.2129
  0.1702  0.1702  0.0580  0.0000  0.0119  0.0119  0.6853  0.6853  0.2018  0.9038
  0.9038  0.9451  0.9451  0.5733  0.5733  0.7457  0.7457  0.6328  0.6328  0.5224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.24860225
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.34230253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07770051
  PAW double counting   =     10799.83279003   -10824.70653759
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.02840352
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08906091 eV

  energy without entropy =     -237.08906091  energy(sigma->0) =     -237.08906091


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      1.6385: real time      1.6478
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     29.3747: real time     29.5982
 BZINTS: Fermi energy:   -5.485810;  120.000000 electrons
         Band energy:-0.158402E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      2.9687: real time      2.9863
    MIXING:  cpu time      0.2041: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time     34.1943: real time     34.4457

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1379394E-03  (-0.2722077E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.309750     -0.733589 electrons x Angstroem
 Tr[quadrupol]     -1490.549382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169937 eV
 added-field ion interaction         17.064035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27182E-01    rms(broyden)= 0.27182E-01
  rms(prec ) = 0.29313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4625
  5.4786  5.4786  5.4434  4.4836  3.4551  2.5087  2.5087  2.5334  2.5334  1.3628
  1.3628  1.8374  1.4899  1.4899  1.6203  1.3793  1.3793  0.8836  0.8836  1.1132
  1.1132  0.2244  0.2244  0.9017  0.9017  0.6848  0.6848  0.0604  0.0019  0.0036
  0.0075  0.2049  0.5869  0.5869  0.8193  0.7520  0.7520  0.6446  0.6446  0.4165
  0.5225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.23384058
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.33193625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07758165
  PAW double counting   =     10799.84406489   -10824.71792341
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.02391625
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08919885 eV

  energy without entropy =     -237.08919885  energy(sigma->0) =     -237.08919885


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      1.6373: real time      1.6454
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     25.1077: real time     25.3062
 BZINTS: Fermi energy:   -5.486402;  120.000000 electrons
         Band energy:-0.158402E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      2.9748: real time      2.9945
    MIXING:  cpu time      0.2108: real time      0.2119
    --------------------------------------------
      LOOP:  cpu time     29.9391: real time     30.1665

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.4815910E-04  (-0.7225940E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100189 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.309594     -0.733501 electrons x Angstroem
 Tr[quadrupol]     -1490.470556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169897 eV
 added-field ion interaction         17.061995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27114E-01    rms(broyden)= 0.27114E-01
  rms(prec ) = 0.29245E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4611
  5.7435  4.5130  4.5130  4.6286  3.7034  2.8000  2.8000  2.7875  2.2942  2.2942
  1.5670  1.5670  1.6578  1.3673  1.3673  1.3854  1.3854  1.3477  0.9061  0.9061
  0.1830  0.1830  0.0601  0.0003  0.0097  0.0097  0.1523  1.1171  0.8192  0.8192
  0.6944  0.6944  0.8844  0.8844  0.8112  0.7276  0.7276  0.5201  0.6309  0.6309
  0.6352  0.6352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.23184087
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.33058901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07783200
  PAW double counting   =     10799.85152076   -10824.72541092
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.02343433
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08915069 eV

  energy without entropy =     -237.08915069  energy(sigma->0) =     -237.08915069


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      1.6397: real time      1.6483
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     26.0224: real time     26.2334
 BZINTS: Fermi energy:   -5.486080;  120.000000 electrons
         Band energy:-0.158402E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9706: real time      2.9880
    MIXING:  cpu time      0.2206: real time      0.2217
    --------------------------------------------
      LOOP:  cpu time     30.8615: real time     31.0997

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1589232E-04  (-0.9197567E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.309570     -0.733488 electrons x Angstroem
 Tr[quadrupol]     -1490.490082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169891 eV
 added-field ion interaction         17.061694 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27112E-01    rms(broyden)= 0.27112E-01
  rms(prec ) = 0.29244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4750
  4.9990  4.9990  5.7196  5.2906  3.2152  3.2152  2.9153  2.9153  2.3443  2.3443
  1.5123  1.5123  1.7125  1.3403  1.3403  1.4612  1.4612  0.9249  0.9249  1.2548
  0.1016  0.1016  0.0312  0.0312  0.0001  0.0145  1.1203  0.8412  0.8412  0.1443
  0.5308  0.5308  0.8835  0.8835  0.6553  0.6553  0.8462  0.7120  0.7120  0.5474
  0.5474  0.6457  0.6457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.23154636
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.33340981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07779460
  PAW double counting   =     10799.84911888   -10824.72299482
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.02031174
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08916658 eV

  energy without entropy =     -237.08916658  energy(sigma->0) =     -237.08916658


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      1.6383: real time      1.6474
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     24.8973: real time     25.0939
 BZINTS: Fermi energy:   -5.486119;  120.000000 electrons
         Band energy:-0.158402E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      2.9803: real time      2.9993
    MIXING:  cpu time      0.2263: real time      0.2275
    --------------------------------------------
      LOOP:  cpu time     29.7507: real time     29.9766

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.6412240E-05  (-0.3593317E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100215 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.309473     -0.733434 electrons x Angstroem
 Tr[quadrupol]     -1490.474088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169865 eV
 added-field ion interaction         17.060431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27096E-01    rms(broyden)= 0.27096E-01
  rms(prec ) = 0.29228E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5079
  6.6432  5.6493  5.0137  5.0137  3.1174  3.1174  3.0247  3.0247  2.3951  2.3951
  1.6573  1.6573  1.8123  1.4879  1.4879  0.3844  0.3844  1.2113  1.2113  0.9186
  0.9186  0.7863  0.7863  1.2586  0.0771  0.0075  0.0075  0.0000  1.1201  0.7907
  0.7907  0.2147  0.8579  0.8579  0.8529  0.7608  0.7608  0.4213  0.4213  0.6690
  0.6690  0.4928  0.6093  0.6093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.23030804
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.33308400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07784907
  PAW double counting   =     10799.84579064   -10824.71966966
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.01944420
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08916017 eV

  energy without entropy =     -237.08916017  energy(sigma->0) =     -237.08916017


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      1.6360: real time      1.6446
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     25.5789: real time     25.7775
 BZINTS: Fermi energy:   -5.486265;  120.000000 electrons
         Band energy:-0.158402E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9667: real time      2.9842
    MIXING:  cpu time      0.2111: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time     30.4010: real time     30.6273

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.1109182E-04  (-0.1917845E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100153 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.309209     -0.733286 electrons x Angstroem
 Tr[quadrupol]     -1490.438565

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169797 eV
 added-field ion interaction         17.056983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27110E-01    rms(broyden)= 0.27110E-01
  rms(prec ) = 0.29239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5438
  6.6961  5.7773  4.5986  4.5986  4.4868  3.0107  2.7889  2.7889  2.2417  1.7311
  1.7311  1.6232  1.6232  1.6190  1.4444  0.7133  0.7133  0.3520  0.3520  1.2497
  1.0512  1.0512  0.0474  0.0046  0.0046  0.0002  0.5928  0.5928  0.9632  0.7032
  0.7032  0.7923  0.7923  0.8006  0.5115  0.5115  0.6844  0.6844  0.5595  0.5595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.22692943
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.32727955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07794547
  PAW double counting   =     10799.83369878   -10824.70758654
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.02194662
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08914908 eV

  energy without entropy =     -237.08914908  energy(sigma->0) =     -237.08914908


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      1.6464: real time      1.6542
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.8034: real time     34.0664
 BZINTS: Fermi energy:   -5.483037;  120.000000 electrons
         Band energy:-0.158420E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      2.9742: real time      2.9951
    MIXING:  cpu time      0.2034: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time     38.6360: real time     38.9293

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1877181E-03  (-0.1413623E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100071 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.315698     -0.736920 electrons x Angstroem
 Tr[quadrupol]     -1490.704394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171484 eV
 added-field ion interaction         17.141531 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28020E-01    rms(broyden)= 0.28020E-01
  rms(prec ) = 0.30099E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5153
  6.7397  5.7359  3.9991  3.9991  4.0002  3.2307  2.7312  2.7312  2.2229  2.2229
  2.1479  1.5269  1.5269  1.7524  0.7885  0.7885  1.5747  0.3013  0.3013  1.3135
  0.7662  0.7662  1.0412  1.0412  0.0393  0.0001  0.0040  0.0040  0.8785  0.8785
  0.9465  0.4160  0.4160  0.7555  0.7555  0.5913  0.5913  0.5277  0.7602  0.6331
  0.6782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.30978939
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.22518699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07619891
  PAW double counting   =     10799.80749085   -10824.68138054
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.20496293
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08896136 eV

  energy without entropy =     -237.08896136  energy(sigma->0) =     -237.08896136


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      1.6465: real time      1.6545
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.7871: real time     34.0614
 BZINTS: Fermi energy:   -5.480007;  120.000000 electrons
         Band energy:-0.158432E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      2.9679: real time      2.9851
    MIXING:  cpu time      0.2110: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time     38.6212: real time     38.9227

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.9305719E-03  (-0.1489391E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4991852 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.320348     -0.739524 electrons x Angstroem
 Tr[quadrupol]     -1490.536771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172698 eV
 added-field ion interaction         17.202105 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66021E-01    rms(broyden)= 0.66020E-01
  rms(prec ) = 0.74117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5062
  6.9195  5.8348  3.1523  3.1523  4.2635  3.5949  3.5949  3.0333  1.2667  1.2667
  2.1587  1.9232  1.9232  1.5979  1.5979  1.6104  1.1070  1.1070  1.1532  1.1532
  0.1940  1.1669  1.1669  0.7460  0.7460  0.0389  0.0058  0.0058  0.0002  0.2218
  0.2218  0.7450  0.7450  0.4332  0.4921  0.4921  0.8509  0.8509  0.6520  0.6520
  0.6863  0.7367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.36914938
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.16877537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07641713
  PAW double counting   =     10799.84937823   -10824.72303038
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.32212087
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08989193 eV

  energy without entropy =     -237.08989193  energy(sigma->0) =     -237.08989193


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      1.6462: real time      1.6550
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     33.4941: real time     33.8457
 BZINTS: Fermi energy:   -5.479632;  120.000000 electrons
         Band energy:-0.158428E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0040: real time      0.0041
    CHARGE:  cpu time      2.9832: real time      3.0078
    MIXING:  cpu time      0.2179: real time      0.2199
    --------------------------------------------
      LOOP:  cpu time     38.3507: real time     38.7378

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4369718E-05  (-0.1158199E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4991775 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.319598     -0.739104 electrons x Angstroem
 Tr[quadrupol]     -1490.408322

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172502 eV
 added-field ion interaction         17.192333 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65618E-01    rms(broyden)= 0.65618E-01
  rms(prec ) = 0.73770E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4902
  6.9891  5.7706  3.4814  3.4814  4.2683  3.5876  3.5876  3.0514  2.1645  2.1645
  1.2133  1.2133  1.5568  1.5568  1.8714  1.7984  1.0941  1.0941  1.0983  1.0983
  0.7171  0.7171  0.1594  0.1594  1.1400  1.0195  1.0195  0.7589  0.7589  0.0255
  0.0142  0.0001  0.0026  0.2073  0.2073  0.4891  0.4891  0.4468  0.7964  0.7964
  0.6642  0.6642  0.6858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.35957339
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.19934865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07709406
  PAW double counting   =     10799.87314288   -10824.74675571
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.28269221
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08989630 eV

  energy without entropy =     -237.08989630  energy(sigma->0) =     -237.08989630


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      1.6539: real time      1.6628
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     28.9320: real time     29.1565
 BZINTS: Fermi energy:   -5.481384;  120.000000 electrons
         Band energy:-0.158428E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9697: real time      2.9875
    MIXING:  cpu time      0.2297: real time      0.2310
    --------------------------------------------
      LOOP:  cpu time     33.7935: real time     34.0460

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.6893441E-04  (-0.5806619E-07)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4991789 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.319440     -0.739016 electrons x Angstroem
 Tr[quadrupol]     -1490.410560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172461 eV
 added-field ion interaction         17.190274 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65626E-01    rms(broyden)= 0.65626E-01
  rms(prec ) = 0.73777E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4462
  6.9301  5.8705  3.0838  3.0838  3.9209  3.6590  3.6590  3.1406  2.2494  2.2494
  1.1301  1.1301  1.5823  1.5823  1.8944  1.7745  0.2908  1.0817  1.0817  1.3157
  1.3157  0.7424  0.7424  0.9980  0.9980  0.7910  0.7910  0.1316  0.1316  0.0492
  0.0020  0.0002  0.0376  0.1624  0.1624  0.4163  0.4970  0.4970  0.8331  0.8331
  0.8123  0.6368  0.6368  0.7047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.35755616
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.20097764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07710952
  PAW double counting   =     10799.87391511   -10824.74753586
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.27898460
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08982737 eV

  energy without entropy =     -237.08982737  energy(sigma->0) =     -237.08982737


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      1.6469: real time      1.6563
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     32.5179: real time     32.7710
 BZINTS: Fermi energy:   -5.483363;  120.000000 electrons
         Band energy:-0.158417E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9803: real time      2.9999
    MIXING:  cpu time      0.2091: real time      0.2104
    --------------------------------------------
      LOOP:  cpu time     37.3623: real time     37.6457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.1113770E-02  (-0.1160352E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4992006 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.316441     -0.737336 electrons x Angstroem
 Tr[quadrupol]     -1490.348370

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171678 eV
 added-field ion interaction         17.151205 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65034E-01    rms(broyden)= 0.65034E-01
  rms(prec ) = 0.73225E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4990
  6.4369  4.7697  4.7697  4.5855  4.5855  4.5769  3.0414  3.0414  1.1576  1.8770
  1.8770  1.5036  1.5036  1.4734  0.8387  0.8387  0.9126  0.9126  0.6655  0.6655
  0.9470  0.9470  0.9101  0.8441  0.8441  0.5697  0.5697  0.7105  0.7105  0.7344
  0.5831  0.5831  0.4173  0.3000  0.0502  0.0502  0.0783  0.0783  0.0010  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.31927009
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.27512183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07786785
  PAW double counting   =     10799.82797531   -10824.70152107
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.16627390
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08871360 eV

  energy without entropy =     -237.08871360  energy(sigma->0) =     -237.08871360


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time      1.6456: real time      1.6542
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.1786: real time     34.4658
 BZINTS: Fermi energy:   -5.481966;  120.000000 electrons
         Band energy:-0.158415E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0039
    CHARGE:  cpu time      2.9656: real time      2.9840
    MIXING:  cpu time      0.2033: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time     39.0014: real time     39.3167

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.7477577E-03  (-0.1221301E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4990984 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.316325     -0.737271 electrons x Angstroem
 Tr[quadrupol]     -1490.131271

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171648 eV
 added-field ion interaction         17.149696 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64364E-01    rms(broyden)= 0.64364E-01
  rms(prec ) = 0.72655E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5449
  5.5633  5.5633  6.1217  4.9808  4.9808  4.6353  3.1344  3.1344  1.2802  1.2802
  1.8817  1.8817  1.7633  1.5229  1.5229  0.4549  1.1163  1.1163  0.6431  0.6431
  0.8487  0.8487  0.1204  0.0918  0.0918  0.0094  0.0025  0.0000  0.3745  0.3745
  0.9921  0.2707  0.7030  0.7030  0.7591  0.7591  0.7530  0.7530  0.5375  0.5375
  0.5883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.31779136
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.29261583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07890215
  PAW double counting   =     10799.86258427   -10824.73598840
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.14922485
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08946136 eV

  energy without entropy =     -237.08946136  energy(sigma->0) =     -237.08946136


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time      1.6471: real time      1.6559
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     29.7932: real time     30.0280
 BZINTS: Fermi energy:   -5.482986;  120.000000 electrons
         Band energy:-0.158413E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      2.9786: real time      2.9988
    MIXING:  cpu time      0.2118: real time      0.2129
    --------------------------------------------
      LOOP:  cpu time     34.6393: real time     34.9043

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1838517E-03  (-0.1081346E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4991157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.315868     -0.737016 electrons x Angstroem
 Tr[quadrupol]     -1490.132182

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171529 eV
 added-field ion interaction         17.143743 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64339E-01    rms(broyden)= 0.64339E-01
  rms(prec ) = 0.72630E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5177
  5.7619  5.7619  5.7079  4.9533  4.9533  4.4996  3.3547  3.3547  1.9415  1.9415
  1.8078  1.2407  1.2407  1.4772  1.4772  0.5026  1.0809  1.0809  1.0094  0.6453
  0.6453  0.8386  0.8386  0.8685  0.8685  0.6967  0.6967  0.3548  0.3548  0.7530
  0.7205  0.5498  0.5498  0.5860  0.1445  0.2571  0.0866  0.0866  0.0447  0.0042
  0.0042  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.31195764
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.30121421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07894974
  PAW double counting   =     10799.85599106   -10824.72939990
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.13465177
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08927750 eV

  energy without entropy =     -237.08927750  energy(sigma->0) =     -237.08927750


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time      1.6440: real time      1.6582
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     31.5558: real time     31.8024
 BZINTS: Fermi energy:   -5.484046;  120.000000 electrons
         Band energy:-0.158413E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9688: real time      2.9864
    MIXING:  cpu time      0.2219: real time      0.2230
    --------------------------------------------
      LOOP:  cpu time     36.3990: real time     36.6786

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.5446648E-03  (-0.9783989E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5099409 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.314420     -0.736204 electrons x Angstroem
 Tr[quadrupol]     -1490.421806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171151 eV
 added-field ion interaction         17.124873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26468E-01    rms(broyden)= 0.26466E-01
  rms(prec ) = 0.28616E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5813
  6.8314  6.8314  5.8377  5.1583  5.1583  4.5313  3.2786  3.2786  1.9429  1.9429
  1.1578  1.1578  1.7895  1.4948  1.4948  1.1538  1.1538  1.1564  1.1564  0.6391
  0.6391  0.9571  0.8270  0.8270  0.8596  0.8596  0.8013  0.7087  0.7087  0.6415
  0.6415  0.5864  0.4952  0.3661  0.3661  0.2657  0.1442  0.0446  0.0446  0.0463
  0.0094  0.0086  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.29346509
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.28945398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07762281
  PAW double counting   =     10799.91444151   -10824.78815214
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.12574608
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08873284 eV

  energy without entropy =     -237.08873284  energy(sigma->0) =     -237.08873284


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time      1.6391: real time      1.6493
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     33.9696: real time     34.2451
 BZINTS: Fermi energy:   -5.482182;  120.000000 electrons
         Band energy:-0.158375E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      2.9850: real time      3.0039
    MIXING:  cpu time      0.2249: real time      0.2264
    --------------------------------------------
      LOOP:  cpu time     38.8276: real time     39.1336

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2058052E-03  (-0.1038307E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4988066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.306811     -0.731943 electrons x Angstroem
 Tr[quadrupol]     -1488.938305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169176 eV
 added-field ion interaction         17.025749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60617E-01    rms(broyden)= 0.60617E-01
  rms(prec ) = 0.69417E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5779
  7.0622  7.0622  5.9713  5.9713  4.6804  4.6804  3.2007  3.2007  2.0265  1.9950
  1.9950  1.0315  1.0315  1.2743  1.2743  1.2540  1.2540  1.1568  1.1568  0.2767
  1.0973  0.5397  0.5397  0.8328  0.8328  0.8513  0.8513  0.0294  0.0294  0.0318
  0.0053  0.0002  0.1897  0.2366  0.2366  0.6440  0.6440  0.7806  0.7016  0.7016
  0.5160  0.5160  0.4925  0.5695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.19631590
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.58118211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08489014
  PAW double counting   =     10800.06187397   -10824.93483090
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.74509559
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08893864 eV

  energy without entropy =     -237.08893864  energy(sigma->0) =     -237.08893864


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time      1.6384: real time      1.6485
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.3122: real time     33.5871
 BZINTS: Fermi energy:   -5.482161;  120.000000 electrons
         Band energy:-0.158376E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9707: real time      2.9892
    MIXING:  cpu time      0.2112: real time      0.2123
    --------------------------------------------
      LOOP:  cpu time     38.1408: real time     38.4454

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.6254463E-03  (-0.6510269E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5096354 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.305723     -0.731333 electrons x Angstroem
 Tr[quadrupol]     -1489.213844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168894 eV
 added-field ion interaction         17.011572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21946E-01    rms(broyden)= 0.21945E-01
  rms(prec ) = 0.24344E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6156
  7.5806  7.5806  5.4423  5.4423  4.4361  3.7946  2.5802  2.5802  1.4451  1.4451
  2.1716  1.8594  1.7423  1.7423  1.2312  1.2312  0.9508  0.9508  1.0804  1.0804
  0.7623  0.7623  0.7607  0.7607  0.7504  0.7504  0.6744  0.6744  0.5590  0.3154
  0.3154  0.3950  0.3950  0.2016  0.0455  0.0455  0.0685  0.0001  0.0021  0.0160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.18242136
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.54695542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08349620
  PAW double counting   =     10800.05175524   -10824.92506109
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.76305944
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08831320 eV

  energy without entropy =     -237.08831320  energy(sigma->0) =     -237.08831320


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time      1.6372: real time      1.6457
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.9929: real time     34.2573
 BZINTS: Fermi energy:   -5.473462;  120.000000 electrons
         Band energy:-0.158334E+04;  BLOECHL correction:   -0.006614
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      3.0251: real time      3.0480
    MIXING:  cpu time      0.2043: real time      0.2060
    --------------------------------------------
      LOOP:  cpu time     38.8728: real time     39.1705

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.9322196E-02  (-0.3658544E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5000247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.301613     -0.729031 electrons x Angstroem
 Tr[quadrupol]     -1487.658353

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167832 eV
 added-field ion interaction         16.958017 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11984E+00    rms(broyden)= 0.11984E+00
  rms(prec ) = 0.12893E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5886
  7.4705  7.4705  5.6691  5.6691  4.2448  4.2448  2.6386  2.6386  2.1702  1.4283
  1.4283  1.8670  1.7258  1.7258  1.2174  1.2174  0.9908  0.9908  1.0572  1.0572
  0.7566  0.7566  0.7757  0.7757  0.7410  0.7410  0.6161  0.6161  0.5981  0.4032
  0.4032  0.2744  0.2744  0.2139  0.1203  0.0530  0.0530  0.0183  0.0183  0.0003
  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.12992765
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.93461210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09182511
  PAW double counting   =     10800.21454628   -10825.08657532
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.34183697
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09763539 eV

  energy without entropy =     -237.09763539  energy(sigma->0) =     -237.09763539


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time      1.5936: real time      1.6038
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     34.6292: real time     34.9149
 BZINTS: Fermi energy:   -5.486724;  120.000000 electrons
         Band energy:-0.158266E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9664: real time      2.9894
    MIXING:  cpu time      0.2111: real time      0.2124
    --------------------------------------------
      LOOP:  cpu time     39.4091: real time     39.7292

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.6914088E-02  (-0.1113184E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5199334 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.261657     -0.706652 electrons x Angstroem
 Tr[quadrupol]     -1486.337462

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157686 eV
 added-field ion interaction         16.437451 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62126E-01    rms(broyden)= 0.62125E-01
  rms(prec ) = 0.76910E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5943
  8.0089  8.0089  5.8520  5.8520  4.2372  4.2372  2.7371  2.7371  1.6078  1.6078
  2.0311  2.0311  1.6694  1.6694  1.2116  1.2116  1.0696  1.0696  0.2523  0.8233
  0.8233  0.7597  0.7597  0.7562  0.7562  0.7502  0.7502  0.5840  0.5840  0.5974
  0.2901  0.2901  0.4196  0.3597  0.2164  0.1558  0.0857  0.0246  0.0003  0.0285
  0.0285  0.0164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.61950777
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.10480953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09687131
  PAW double counting   =     10800.45406245   -10825.32897000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.65647325
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09072131 eV

  energy without entropy =     -237.09072131  energy(sigma->0) =     -237.09072131


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time      1.6191: real time      1.6288
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.9798: real time     34.2474
 BZINTS: Fermi energy:   -5.497504;  120.000000 electrons
         Band energy:-0.158292E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9885: real time      3.0092
    MIXING:  cpu time      0.2190: real time      0.2202
    --------------------------------------------
      LOOP:  cpu time     38.8141: real time     39.1131

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2149017E-01  (-0.3118939E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5214825 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250471     -0.700387 electrons x Angstroem
 Tr[quadrupol]     -1489.884955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154903 eV
 added-field ion interaction         16.291716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62600E-01    rms(broyden)= 0.62600E-01
  rms(prec ) = 0.78055E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5485
  7.0881  7.0881  5.8043  5.8043  4.1349  4.1349  2.6728  2.8783  2.8783  2.0632
  2.0632  0.9273  0.9273  1.6043  1.6043  1.1142  1.1142  0.8968  0.8968  1.0635
  1.0635  0.7602  0.7602  0.7358  0.7358  0.6935  0.6935  0.7183  0.7183  0.5872
  0.4923  0.4923  0.1041  0.1914  0.1914  0.3005  0.3005  0.1896  0.0598  0.0040
  0.0002  0.0224  0.0119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.47655654
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.70044660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08292960
  PAW double counting   =     10800.22019906   -10825.09789859
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.92264143
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11221147 eV

  energy without entropy =     -237.11221147  energy(sigma->0) =     -237.11221147


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time      1.6126: real time      1.6211
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     39.3135: real time     39.6351
 BZINTS: Fermi energy:   -5.518909;  120.000000 electrons
         Band energy:-0.158259E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9668: real time      2.9842
    MIXING:  cpu time      0.2296: real time      0.2308
    --------------------------------------------
      LOOP:  cpu time     44.1301: real time     44.4789

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1256100E-01  (-0.9234424E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5218513 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.233429     -0.690841 electrons x Angstroem
 Tr[quadrupol]     -1490.496464

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150709 eV
 added-field ion interaction         16.069684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63843E-01    rms(broyden)= 0.63843E-01
  rms(prec ) = 0.79386E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5193
  6.9093  6.9093  5.5959  5.5959  4.2304  4.2304  2.6974  2.9272  2.9272  2.1176
  2.1176  1.6325  1.6325  0.9305  0.9305  0.5422  1.1361  1.1361  1.0661  1.0661
  0.8189  0.8189  0.7757  0.7757  0.6487  0.6487  0.7183  0.7183  0.7296  0.7296
  0.5871  0.5274  0.5274  0.0594  0.0197  0.0197  0.0002  0.0114  0.1455  0.1455
  0.1911  0.3052  0.3052  0.2906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.25871748
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.82156508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08115384
  PAW double counting   =     10800.14176378   -10825.02043067
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.59350176
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12477247 eV

  energy without entropy =     -237.12477247  energy(sigma->0) =     -237.12477247


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time      1.6103: real time      1.6186
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     39.3295: real time     39.6314
 BZINTS: Fermi energy:   -5.529250;  120.000000 electrons
         Band energy:-0.158250E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9818: real time      3.0032
    MIXING:  cpu time      0.2116: real time      0.2130
    --------------------------------------------
      LOOP:  cpu time     44.1416: real time     44.4745

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2321996E-02  (-0.9932172E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5218240 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.230216     -0.689042 electrons x Angstroem
 Tr[quadrupol]     -1490.477227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149925 eV
 added-field ion interaction         16.027826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64026E-01    rms(broyden)= 0.64026E-01
  rms(prec ) = 0.79579E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2903
  4.6045  4.6045  4.0813  2.7413  2.7413  3.3372  3.3372  2.1187  2.1187  1.5983
  1.5983  0.7362  1.5580  1.5580  1.3742  1.3742  1.2111  1.2111  1.2144  0.7265
  0.7265  0.7880  0.7880  0.0004  0.0093  0.0093  0.0327  0.0327  0.1673  0.1673
  0.2973  0.2973  0.7732  0.7325  0.5775  0.5775  0.5808  0.4354  0.4354  0.3403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.21764338
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.87573010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08100530
  PAW double counting   =     10800.08592922   -10824.96475490
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.50027731
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12709447 eV

  energy without entropy =     -237.12709447  energy(sigma->0) =     -237.12709447


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time      1.6070: real time      1.6168
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.2176: real time     34.4901
 BZINTS: Fermi energy:   -5.525634;  120.000000 electrons
         Band energy:-0.158255E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9826: real time      3.0100
    MIXING:  cpu time      0.2044: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time     39.0195: real time     39.3302

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1218019E-02  (-0.7229702E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5217702 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.228843     -0.688273 electrons x Angstroem
 Tr[quadrupol]     -1490.251497

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149591 eV
 added-field ion interaction         16.009939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63961E-01    rms(broyden)= 0.63961E-01
  rms(prec ) = 0.79475E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2609
  5.1852  5.1852  3.5752  3.5752  3.3730  2.0400  2.0400  1.5403  2.1280  2.1280
  1.5291  1.5291  1.5779  1.5779  1.3780  1.3780  1.2246  0.5310  0.5310  0.6646
  0.6646  0.7550  0.7550  0.7631  0.7631  0.7355  0.7355  0.6445  0.5814  0.5814
  0.5246  0.3264  0.3264  0.3243  0.1567  0.1567  0.1694  0.0004  0.0145  0.0145
  0.0135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.20009156
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.80954976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08135975
  PAW double counting   =     10800.12400185   -10825.00283564
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.54803414
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12587645 eV

  energy without entropy =     -237.12587645  energy(sigma->0) =     -237.12587645


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time      1.6106: real time      1.6185
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.6474: real time     32.9121
 BZINTS: Fermi energy:   -5.530483;  120.000000 electrons
         Band energy:-0.158255E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9778: real time      3.0011
    MIXING:  cpu time      0.2097: real time      0.2113
    --------------------------------------------
      LOOP:  cpu time     37.4534: real time     37.7507

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2708005E-02  (-0.7151215E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5220314 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.230251     -0.689061 electrons x Angstroem
 Tr[quadrupol]     -1490.830322

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149934 eV
 added-field ion interaction         16.028280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64681E-01    rms(broyden)= 0.64681E-01
  rms(prec ) = 0.80166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3856
  6.2239  6.2239  4.1973  4.1973  3.5334  3.5334  3.0329  2.1569  2.1569  0.8068
  1.4421  1.4421  1.5771  1.5771  1.4512  1.4512  0.8940  0.8940  1.2155  0.8919
  0.8919  0.6457  0.6457  0.7972  0.7972  0.7201  0.7201  0.5044  0.5044  0.5739
  0.5465  0.5465  0.2024  0.2024  0.3204  0.2887  0.2887  0.0541  0.0219  0.0219
  0.0006  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.21808932
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.82639726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07900301
  PAW double counting   =     10800.20477800   -10825.08474768
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.54839979
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12858445 eV

  energy without entropy =     -237.12858445  energy(sigma->0) =     -237.12858445


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time      1.6131: real time      1.6224
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     37.7992: real time     38.0906
 BZINTS: Fermi energy:   -5.528240;  120.000000 electrons
         Band energy:-0.158252E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9701: real time      2.9878
    MIXING:  cpu time      0.2208: real time      0.2220
    --------------------------------------------
      LOOP:  cpu time     42.6106: real time     42.9303

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.9609552E-03  (-0.2682300E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5220853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.229256     -0.688504 electrons x Angstroem
 Tr[quadrupol]     -1490.922818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149691 eV
 added-field ion interaction         16.015325 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64979E-01    rms(broyden)= 0.64979E-01
  rms(prec ) = 0.80444E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3691
  6.3811  6.3811  4.1713  4.1713  3.5751  3.5751  3.0039  2.1228  2.1228  0.8531
  1.4271  1.4271  1.5956  1.5956  1.4791  1.4791  0.9244  0.9244  1.1437  0.9040
  0.9040  0.6441  0.6441  0.7908  0.7908  0.2283  0.7361  0.7361  0.6237  0.6237
  0.6018  0.4412  0.4412  0.3436  0.3436  0.1924  0.1924  0.2605  0.0273  0.0273
  0.0003  0.0111  0.0111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.20537637
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.83997510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07870787
  PAW double counting   =     10800.18119595   -10825.06137828
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.52256217
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12954541 eV

  energy without entropy =     -237.12954541  energy(sigma->0) =     -237.12954541


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time      1.6103: real time      1.6199
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     33.4825: real time     33.7594
 BZINTS: Fermi energy:   -5.527092;  120.000000 electrons
         Band energy:-0.158264E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      2.9835: real time      3.0064
    MIXING:  cpu time      0.2262: real time      0.2277
    --------------------------------------------
      LOOP:  cpu time     38.3102: real time     38.6212

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.2884451E-02  (-0.2458336E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5219739 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.234132     -0.691235 electrons x Angstroem
 Tr[quadrupol]     -1490.911583

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150881 eV
 added-field ion interaction         16.078843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64657E-01    rms(broyden)= 0.64657E-01
  rms(prec ) = 0.80144E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3649
  6.7136  6.7136  3.1884  3.1884  3.5903  3.5903  3.2492  1.5110  2.1836  2.1836
  1.6955  1.6955  1.7114  1.7114  1.0823  1.0823  1.2960  1.2960  1.1841  0.2981
  0.2981  0.9055  0.9055  0.6482  0.6482  0.7748  0.7748  0.0158  0.0158  0.0003
  0.0163  0.1723  0.1723  0.7518  0.7184  0.6151  0.6151  0.5433  0.5433  0.5244
  0.2972  0.2972  0.2651  0.3709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.26770463
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.77960341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07850120
  PAW double counting   =     10799.98786162   -10824.86750328
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.64271167
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12666096 eV

  energy without entropy =     -237.12666096  energy(sigma->0) =     -237.12666096


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time      1.6088: real time      1.6190
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.5583: real time     35.8421
 BZINTS: Fermi energy:   -5.484329;  120.000000 electrons
         Band energy:-0.158340E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9674: real time      2.9849
    MIXING:  cpu time      0.2112: real time      0.2127
    --------------------------------------------
      LOOP:  cpu time     40.3533: real time     40.6663

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2212554E-01  (-0.1091953E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5209807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262995     -0.707401 electrons x Angstroem
 Tr[quadrupol]     -1489.958695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158021 eV
 added-field ion interaction         16.454885 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63065E-01    rms(broyden)= 0.63065E-01
  rms(prec ) = 0.78420E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3665
  5.8067  5.8067  4.2377  4.2377  3.3968  2.7292  2.7292  2.4542  2.0148  2.0148
  1.8295  1.8295  1.2180  1.2180  0.5399  0.5399  0.9999  0.9999  0.8392  0.8392
  1.0562  0.1862  0.8344  0.8344  0.6817  0.6817  0.1606  0.1606  0.0197  0.0197
  0.0001  0.0024  0.1532  0.3113  0.3113  0.7035  0.7035  0.6268  0.5191  0.4132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63660636
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.37276977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08039395
  PAW double counting   =     10799.40162492   -10824.27833832
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.40114249
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10453542 eV

  energy without entropy =     -237.10453542  energy(sigma->0) =     -237.10453542


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time      1.6138: real time      1.6222
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     37.9729: real time     38.2891
 BZINTS: Fermi energy:   -5.488892;  120.000000 electrons
         Band energy:-0.158373E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9765: real time      2.9989
    MIXING:  cpu time      0.2045: real time      0.2057
    --------------------------------------------
      LOOP:  cpu time     42.7759: real time     43.1241

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.9883838E-02  (-0.8671424E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5205698 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.278268     -0.715955 electrons x Angstroem
 Tr[quadrupol]     -1489.485114

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161866 eV
 added-field ion interaction         16.653865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62261E-01    rms(broyden)= 0.62261E-01
  rms(prec ) = 0.77500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3256
  5.8400  5.8400  3.6369  3.6369  3.4439  2.7361  2.7361  2.4495  2.0546  2.0546
  1.8033  1.8033  0.5089  0.5089  1.2731  1.2731  1.0270  1.0270  0.8471  0.8471
  0.1457  0.1457  0.9043  0.9043  0.7713  0.7713  0.4673  0.4673  0.6644  0.6644
  0.1238  0.1238  0.0251  0.0001  0.0041  0.6786  0.6786  0.3139  0.3139  0.4177
  0.4177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.83174169
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.23700800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08232123
  PAW double counting   =     10799.47886335   -10824.35320026
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.72645954
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09465158 eV

  energy without entropy =     -237.09465158  energy(sigma->0) =     -237.09465158


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time      1.6095: real time      1.6209
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     37.1061: real time     37.4163
 BZINTS: Fermi energy:   -5.488876;  120.000000 electrons
         Band energy:-0.158390E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9747: real time      2.9932
    MIXING:  cpu time      0.2123: real time      0.2134
    --------------------------------------------
      LOOP:  cpu time     41.9104: real time     42.2518

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3581920E-02  (-0.1318389E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5205506 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.279959     -0.716903 electrons x Angstroem
 Tr[quadrupol]     -1489.240179

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162295 eV
 added-field ion interaction         16.675907 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62012E-01    rms(broyden)= 0.62012E-01
  rms(prec ) = 0.77172E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3630
  6.4179  5.6704  4.1667  4.1667  2.3334  2.3334  2.7263  2.7263  2.2113  2.2113
  2.4301  1.7929  1.7929  1.3441  1.3441  0.3679  1.0336  1.0336  0.8255  0.8255
  0.5506  0.5506  0.8835  0.8835  0.8608  0.8608  0.6251  0.6251  0.0745  0.0745
  0.1223  0.1223  0.0020  0.0005  0.0180  0.3493  0.3493  0.2498  0.6764  0.6764
  0.4804  0.4559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.85335477
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.07782555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08263120
  PAW double counting   =     10799.61145190   -10824.48577912
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.90399279
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09106966 eV

  energy without entropy =     -237.09106966  energy(sigma->0) =     -237.09106966


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time      1.6100: real time      1.6187
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     33.9745: real time     34.2484
 BZINTS: Fermi energy:   -5.486347;  120.000000 electrons
         Band energy:-0.158405E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      2.9786: real time      2.9969
    MIXING:  cpu time      0.2195: real time      0.2207
    --------------------------------------------
      LOOP:  cpu time     38.7911: real time     39.0931

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.3111659E-03  (-0.1942172E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5205844 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281975     -0.718032 electrons x Angstroem
 Tr[quadrupol]     -1489.357968

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162806 eV
 added-field ion interaction         16.702173 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62044E-01    rms(broyden)= 0.62044E-01
  rms(prec ) = 0.77215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3658
  6.4449  5.2963  4.4315  4.4315  2.4955  2.4955  2.7477  2.7477  2.0261  2.0261
  2.3698  1.8790  1.8790  1.4254  1.4254  0.2561  1.1060  1.1060  0.8724  0.8724
  0.9370  0.9370  0.1496  0.5856  0.5856  0.1364  0.1364  0.0089  0.0089  0.0010
  0.0250  0.8500  0.8500  0.6552  0.6552  0.4873  0.4873  0.3054  0.3054  0.4648
  0.4648  0.7112  0.6451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.87910925
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.96013746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08121451
  PAW double counting   =     10799.77701760   -10824.65177310
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.04527925
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09075849 eV

  energy without entropy =     -237.09075849  energy(sigma->0) =     -237.09075849


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time      1.6088: real time      1.6173
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.1094: real time     35.3988
 BZINTS: Fermi energy:   -5.489142;  120.000000 electrons
         Band energy:-0.158402E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9707: real time      2.9887
    MIXING:  cpu time      0.2310: real time      0.2322
    --------------------------------------------
      LOOP:  cpu time     39.9278: real time     40.2450

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1615319E-02  (-0.8690628E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5206358 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.277693     -0.715633 electrons x Angstroem
 Tr[quadrupol]     -1489.307810

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161720 eV
 added-field ion interaction         16.646374 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62053E-01    rms(broyden)= 0.62053E-01
  rms(prec ) = 0.77237E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3995
  7.0101  5.3906  4.4916  4.4916  2.9511  2.9511  2.7819  2.7819  1.8800  1.8800
  2.3811  1.6064  1.6064  1.8333  1.8333  1.1259  1.1259  0.9750  0.9750  0.2698
  0.9380  0.9380  0.1745  0.6219  0.6219  0.1542  0.1542  0.0004  0.0093  0.0093
  0.0340  0.8564  0.8564  0.6487  0.6487  0.3032  0.3032  0.6054  0.6054  0.7135
  0.6532  0.4183  0.4833  0.4833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.82439663
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.93249704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08115330
  PAW double counting   =     10799.86054647   -10824.73577480
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.01928831
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09237381 eV

  energy without entropy =     -237.09237381  energy(sigma->0) =     -237.09237381


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time      1.6063: real time      1.6146
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     32.6724: real time     32.9431
 BZINTS: Fermi energy:   -5.487137;  120.000000 electrons
         Band energy:-0.158402E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9786: real time      2.9970
    MIXING:  cpu time      0.2091: real time      0.2104
    --------------------------------------------
      LOOP:  cpu time     37.4745: real time     37.7733

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.4691388E-03  (-0.2384874E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5206340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.277021     -0.715257 electrons x Angstroem
 Tr[quadrupol]     -1489.320938

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161550 eV
 added-field ion interaction         16.637629 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62073E-01    rms(broyden)= 0.62073E-01
  rms(prec ) = 0.77266E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3687
  7.6785  5.0119  5.0119  2.8743  2.5986  2.5986  1.4372  1.4372  2.3935  2.3935
  1.9879  1.4819  1.4819  1.1698  1.1698  0.9049  0.9049  1.0911  1.0911  1.1239
  0.6014  0.6014  0.7907  0.7907  0.8813  0.8813  0.0899  0.0842  0.0842  0.0090
  0.0020  0.0498  0.3068  0.3068  0.4834  0.4834  0.6970  0.5965  0.5965  0.5681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.81582147
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.92170141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08105754
  PAW double counting   =     10799.88232797   -10824.75764785
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.02179062
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09284295 eV

  energy without entropy =     -237.09284295  energy(sigma->0) =     -237.09284295


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time      1.6019: real time      1.6112
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.5101: real time     35.8229
 BZINTS: Fermi energy:   -5.636105;  120.000000 electrons
         Band energy:-0.158761E+04;  BLOECHL correction:   -0.001821
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      3.0086: real time      3.0269
    MIXING:  cpu time      0.2076: real time      0.2088
    --------------------------------------------
      LOOP:  cpu time     40.3409: real time     40.6826

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6100090E+00  (-0.5508837E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4124370 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.538354     -0.861629 electrons x Angstroem
 Tr[quadrupol]     -1507.004304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234436 eV
 added-field ion interaction         20.042392 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36119E+00    rms(broyden)= 0.36118E+00
  rms(prec ) = 0.51244E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2966
  5.1374  4.8059  4.8059  1.6646  1.6646  2.6509  2.6509  2.7466  2.4851  2.4851
  1.7220  1.7220  1.8022  1.8022  0.9486  0.9486  1.1256  0.9594  0.9594  0.9840
  0.9840  0.5985  0.5985  0.8111  0.8111  0.1327  0.8268  0.5060  0.5060  0.6699
  0.5915  0.5915  0.5308  0.2874  0.2874  0.1330  0.1330  0.0648  0.0221  0.0022
  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.14769933
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.21762023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02152761
  PAW double counting   =     10805.08707122   -10829.96132834
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.60929146
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.70285192 eV

  energy without entropy =     -237.70285192  energy(sigma->0) =     -237.70285192


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time      1.5976: real time      1.6099
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.0334: real time     36.3159
 BZINTS: Fermi energy:   -5.473557;  120.000000 electrons
         Band energy:-0.158433E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0042
    CHARGE:  cpu time      2.9761: real time      2.9947
    MIXING:  cpu time      0.2107: real time      0.2119
    --------------------------------------------
      LOOP:  cpu time     40.8268: real time     41.1414

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.6110400E+00  (-0.3793213E+00)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4937935 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.287935     -0.721370 electrons x Angstroem
 Tr[quadrupol]     -1487.961644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164323 eV
 added-field ion interaction         16.779815 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90594E-01    rms(broyden)= 0.90589E-01
  rms(prec ) = 0.10486E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3089
  5.3731  5.3731  5.2068  1.5165  1.5165  2.5934  2.5934  2.6827  2.5932  2.5932
  1.7354  1.7354  1.8589  1.8589  1.0728  1.0728  0.9551  0.9551  1.1396  0.1342
  0.5978  0.5978  0.1324  0.1324  0.0232  0.0014  0.0014  0.0461  0.9331  0.9331
  0.7932  0.7932  0.9096  0.2389  0.3542  0.3542  0.5612  0.5612  0.5985  0.5985
  0.6709  0.5823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.95523392
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.75308288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08303231
  PAW double counting   =     10800.31156743   -10825.18653177
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.33112086
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09181189 eV

  energy without entropy =     -237.09181189  energy(sigma->0) =     -237.09181189


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time      1.5931: real time      1.6017
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.1023: real time     35.3918
 BZINTS: Fermi energy:   -5.531302;  120.000000 electrons
         Band energy:-0.158227E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      2.9682: real time      2.9863
    MIXING:  cpu time      0.2274: real time      0.2287
    --------------------------------------------
      LOOP:  cpu time     39.8985: real time     40.2161

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1829080E-01  (-0.5502507E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5205465 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.258148     -0.704686 electrons x Angstroem
 Tr[quadrupol]     -1487.084163

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156810 eV
 added-field ion interaction         16.391734 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64941E-01    rms(broyden)= 0.64938E-01
  rms(prec ) = 0.79895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3513
  6.2473  6.2473  3.6345  3.6345  3.0003  3.0003  1.4038  1.4038  2.6032  2.6032
  1.8181  1.8181  1.8206  1.8206  1.1151  1.1151  1.2758  1.0219  1.0219  1.0058
  1.0058  0.1389  0.6106  0.6106  0.1391  0.1391  0.0328  0.0013  0.0019  0.0471
  0.7468  0.7468  0.9257  0.8805  0.3187  0.3187  0.3294  0.5472  0.5472  0.6423
  0.6423  0.6510  0.4716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.57466604
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.46843700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09438519
  PAW double counting   =     10800.94546008   -10825.81906970
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.26619726
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11010270 eV

  energy without entropy =     -237.11010270  energy(sigma->0) =     -237.11010270


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time      1.5992: real time      1.6110
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.5577: real time     35.8504
 BZINTS: Fermi energy:   -5.481152;  120.000000 electrons
         Band energy:-0.158417E+04;  BLOECHL correction:   -0.006540
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      3.0341: real time      3.0542
    MIXING:  cpu time      0.2283: real time      0.2298
    --------------------------------------------
      LOOP:  cpu time     40.4320: real time     40.7583

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1457847E-01  (-0.4576329E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5053035 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.287186     -0.720951 electrons x Angstroem
 Tr[quadrupol]     -1486.821745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164132 eV
 added-field ion interaction         16.770056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84630E-01    rms(broyden)= 0.84629E-01
  rms(prec ) = 0.88530E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3186
  6.2913  6.2913  3.6140  3.6140  2.9203  2.9203  1.4570  1.4570  2.4410  2.4410
  1.7755  1.7755  1.8550  1.8550  1.0418  1.0418  1.3692  1.0359  1.0359  1.0452
  1.0452  0.2334  0.9225  0.5605  0.5605  0.7170  0.7170  0.1430  0.1430  0.7822
  0.7142  0.7142  0.0184  0.0015  0.0024  0.0529  0.6285  0.5358  0.5358  0.4296
  0.3504  0.3504  0.2921  0.2921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.94566696
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.91522306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08774524
  PAW double counting   =     10800.76091432   -10825.63405748
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.16966014
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09552422 eV

  energy without entropy =     -237.09552422  energy(sigma->0) =     -237.09552422


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time      1.5828: real time      1.5914
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     35.3635: real time     35.6514
 BZINTS: Fermi energy:   -5.479827;  120.000000 electrons
         Band energy:-0.158361E+04;  BLOECHL correction:   -0.003906
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      2.9921: real time      3.0145
    MIXING:  cpu time      0.2118: real time      0.2132
    --------------------------------------------
      LOOP:  cpu time     40.1635: real time     40.4836

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.4868705E-03  (-0.1338734E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5125312 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.275440     -0.714372 electrons x Angstroem
 Tr[quadrupol]     -1486.186374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161150 eV
 added-field ion interaction         16.617021 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57650E-01    rms(broyden)= 0.57650E-01
  rms(prec ) = 0.59678E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2523
  4.6005  4.6005  5.0388  3.5126  2.3251  2.3251  2.3833  2.3833  2.4660  2.3733
  0.8649  1.3678  1.3678  1.0845  1.0845  1.2001  1.2001  0.2839  0.2839  0.8844
  0.8844  0.8561  0.5245  0.5245  0.6594  0.6594  0.1292  0.1292  0.0296  0.0008
  0.0025  0.6856  0.4760  0.4760  0.2066  0.5267  0.5267  0.4629  0.3269  0.3740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.79561353
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.33104165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09331403
  PAW double counting   =     10800.91995387   -10825.79173880
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.61022827
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09503735 eV

  energy without entropy =     -237.09503735  energy(sigma->0) =     -237.09503735


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time      1.6095: real time      1.6206
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.4772: real time     34.7526
 BZINTS: Fermi energy:   -5.465834;  120.000000 electrons
         Band energy:-0.158359E+04;  BLOECHL correction:   -0.004489
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0066: real time      3.0247
    MIXING:  cpu time      0.2060: real time      0.2071
    --------------------------------------------
      LOOP:  cpu time     39.3125: real time     39.6182

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.6956061E-02  (-0.6590032E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4993375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.289850     -0.722443 electrons x Angstroem
 Tr[quadrupol]     -1485.448260

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164812 eV
 added-field ion interaction         16.804761 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13330E+00    rms(broyden)= 0.13330E+00
  rms(prec ) = 0.14294E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2308
  4.6479  4.6479  5.0383  3.9639  2.4685  2.4685  2.3658  1.7435  1.7435  1.6610
  1.6610  1.7415  1.7415  0.5212  0.5212  0.2921  0.7108  0.7108  1.0775  1.0775
  0.1266  0.1266  0.9537  0.9537  0.8796  0.8796  0.7042  0.7042  0.0364  0.0008
  0.0031  0.2650  0.2650  0.7008  0.4393  0.4393  0.5241  0.5241  0.4693  0.3327
  0.3327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.97969108
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.55004270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09632618
  PAW double counting   =     10800.93710095   -10825.80861006
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.58554880
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10199341 eV

  energy without entropy =     -237.10199341  energy(sigma->0) =     -237.10199341


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time      1.6120: real time      1.6203
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.5404: real time     35.8421
 BZINTS: Fermi energy:   -5.476463;  120.000000 electrons
         Band energy:-0.158392E+04;  BLOECHL correction:   -0.005564
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0025: real time      3.0214
    MIXING:  cpu time      0.2115: real time      0.2127
    --------------------------------------------
      LOOP:  cpu time     40.3795: real time     40.7096

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.4103300E-02  (-0.5959264E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4999382 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.295024     -0.725341 electrons x Angstroem
 Tr[quadrupol]     -1486.042122

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166137 eV
 added-field ion interaction         16.872173 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12378E+00    rms(broyden)= 0.12378E+00
  rms(prec ) = 0.13302E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2554
  4.3205  4.3205  4.7477  4.7477  2.8867  2.6174  2.3026  2.3026  1.8433  1.8433
  1.6686  1.6686  1.6504  0.4940  0.4940  1.0854  1.0854  1.2118  0.7423  0.7423
  1.0496  1.0496  0.2254  0.9834  0.7369  0.7369  0.0796  0.0796  0.0194  0.0007
  0.0031  0.7278  0.3115  0.3115  0.2445  0.4553  0.4553  0.5243  0.5243  0.3918
  0.4644  0.5752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.04577895
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.26643227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09190136
  PAW double counting   =     10801.07210126   -10825.94556811
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.92476124
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09789011 eV

  energy without entropy =     -237.09789011  energy(sigma->0) =     -237.09789011


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time      1.6010: real time      1.6093
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     36.6645: real time     36.9653
 BZINTS: Fermi energy:   -5.486315;  120.000000 electrons
         Band energy:-0.158357E+04;  BLOECHL correction:   -0.003630
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      3.0238: real time      3.0468
    MIXING:  cpu time      0.2230: real time      0.2251
    --------------------------------------------
      LOOP:  cpu time     41.5258: real time     41.8600

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5279813E-02  (-0.3934773E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5125328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281422     -0.717722 electrons x Angstroem
 Tr[quadrupol]     -1486.136724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162666 eV
 added-field ion interaction         16.694959 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52125E-01    rms(broyden)= 0.52124E-01
  rms(prec ) = 0.54233E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2752
  4.2736  4.2736  4.7480  4.7480  3.8139  2.5060  2.2293  2.2293  1.8474  1.8474
  2.0280  2.0280  1.6686  0.5978  0.5978  1.1050  1.1050  1.0939  1.0939  1.0917
  0.7496  0.7496  0.8480  0.8480  0.1589  0.8703  0.0896  0.0896  0.0266  0.0004
  0.0031  0.3185  0.3185  0.2649  0.2649  0.7508  0.6085  0.6085  0.6228  0.4370
  0.4370  0.3874  0.4537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.87203624
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.43836823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09243346
  PAW double counting   =     10800.82339683   -10825.69761561
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.57358293
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09261030 eV

  energy without entropy =     -237.09261030  energy(sigma->0) =     -237.09261030


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time      1.6087: real time      1.6213
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.2165: real time     34.5069
 BZINTS: Fermi energy:   -5.475691;  120.000000 electrons
         Band energy:-0.158330E+04;  BLOECHL correction:   -0.006601
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      3.0226: real time      3.0413
    MIXING:  cpu time      0.2285: real time      0.2300
    --------------------------------------------
      LOOP:  cpu time     39.0892: real time     39.4124

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4733883E-02  (-0.1139814E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5045610 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.287775     -0.721281 electrons x Angstroem
 Tr[quadrupol]     -1486.038402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164283 eV
 added-field ion interaction         16.777735 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91910E-01    rms(broyden)= 0.91910E-01
  rms(prec ) = 0.96102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2728
  5.2018  5.2018  4.6293  4.5665  2.9488  2.7109  2.7109  2.2094  2.0867  2.0867
  1.0755  1.0755  1.5115  1.2481  1.2481  1.2231  1.2231  1.0794  1.0794  0.7778
  0.7778  0.3818  0.3818  0.2140  0.9288  0.9288  0.1052  0.1052  0.8009  0.0282
  0.0003  0.0031  0.3075  0.3075  0.6413  0.6413  0.6407  0.4409  0.4409  0.4026
  0.4026  0.4622  0.4622  0.3011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.95319494
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.80007247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09525459
  PAW double counting   =     10800.73059475   -10825.60303264
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.30237330
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09734418 eV

  energy without entropy =     -237.09734418  energy(sigma->0) =     -237.09734418


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time      1.6237: real time      1.6323
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     35.5669: real time     35.8490
 BZINTS: Fermi energy:   -5.484202;  120.000000 electrons
         Band energy:-0.158338E+04;  BLOECHL correction:   -0.004166
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      3.0161: real time      3.0347
    MIXING:  cpu time      0.2112: real time      0.2123
    --------------------------------------------
      LOOP:  cpu time     40.4314: real time     40.7419

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.4487975E-02  (-0.1103601E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5125048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290716     -0.722928 electrons x Angstroem
 Tr[quadrupol]     -1486.780859

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165034 eV
 added-field ion interaction         16.816048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52404E-01    rms(broyden)= 0.52404E-01
  rms(prec ) = 0.54551E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3142
  6.0265  6.0265  5.0190  2.9407  2.9407  2.9817  2.9817  2.0676  2.0676  1.9040
  0.6747  0.6747  0.8112  0.8112  1.2795  1.1411  1.1411  1.0818  1.0818  0.9941
  0.8737  0.8737  0.8081  0.8081  0.6644  0.1300  0.0773  0.0773  0.4631  0.4631
  0.4897  0.4691  0.4069  0.4069  0.2897  0.2897  0.2913  0.0353  0.0006  0.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.99075660
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.75506157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09177467
  PAW double counting   =     10800.49499203   -10825.36796315
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.37644475
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09285621 eV

  energy without entropy =     -237.09285621  energy(sigma->0) =     -237.09285621


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time      1.6189: real time      1.6269
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.3326: real time     35.6170
 BZINTS: Fermi energy:   -5.470583;  120.000000 electrons
         Band energy:-0.158337E+04;  BLOECHL correction:   -0.005786
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      3.0079: real time      3.0281
    MIXING:  cpu time      0.2042: real time      0.2055
    --------------------------------------------
      LOOP:  cpu time     40.1761: real time     40.4901

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6581737E-02  (-0.4472669E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4996944 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.289909     -0.722476 electrons x Angstroem
 Tr[quadrupol]     -1485.915776

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164828 eV
 added-field ion interaction         16.805534 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12520E+00    rms(broyden)= 0.12520E+00
  rms(prec ) = 0.13469E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2725
  5.7236  5.7236  5.0610  3.4927  2.8288  2.8288  2.7443  2.0479  2.0479  1.9791
  0.5605  0.5605  1.2337  1.2337  0.8233  0.8233  1.3643  0.9474  0.9474  1.0356
  1.0356  0.2506  0.6906  0.6906  0.7468  0.1275  0.4533  0.4533  0.0245  0.0006
  0.0049  0.0352  0.5060  0.5060  0.3320  0.3320  0.3201  0.3201  0.4793  0.4568
  0.3980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.98044892
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.76032959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09456319
  PAW double counting   =     10800.40458901   -10825.27705596
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.37074346
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09943794 eV

  energy without entropy =     -237.09943794  energy(sigma->0) =     -237.09943794


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time      1.5998: real time      1.6093
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     35.0895: real time     35.3879
 BZINTS: Fermi energy:   -5.465166;  120.000000 electrons
         Band energy:-0.158329E+04;  BLOECHL correction:   -0.005393
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0161: real time      3.0341
    MIXING:  cpu time      0.2117: real time      0.2136
    --------------------------------------------
      LOOP:  cpu time     39.9307: real time     40.2585

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2035322E-02  (-0.1299622E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4994705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.283582     -0.718932 electrons x Angstroem
 Tr[quadrupol]     -1485.377808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163214 eV
 added-field ion interaction         16.723101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12952E+00    rms(broyden)= 0.12952E+00
  rms(prec ) = 0.13919E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2968
  6.0187  6.0187  4.9906  3.9293  2.7757  2.7757  2.2543  2.0645  2.0645  2.1155
  1.5898  0.5591  0.5591  1.2255  1.2255  1.3845  0.9929  0.9929  0.9851  0.9851
  1.0034  0.6105  0.6105  0.8013  0.8013  0.7366  0.1301  0.0756  0.0756  0.0014
  0.0007  0.0287  0.4527  0.4527  0.2903  0.2903  0.5670  0.3867  0.3867  0.2915
  0.4935  0.4718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.89962896
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.76371504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09654301
  PAW double counting   =     10800.19576531   -10825.06778346
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.29100199
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10147327 eV

  energy without entropy =     -237.10147327  energy(sigma->0) =     -237.10147327


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time      1.6033: real time      1.6113
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     33.3223: real time     33.6067
 BZINTS: Fermi energy:   -5.470333;  120.000000 electrons
         Band energy:-0.158326E+04;  BLOECHL correction:   -0.005495
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0021: real time      3.0218
    MIXING:  cpu time      0.2256: real time      0.2276
    --------------------------------------------
      LOOP:  cpu time     38.1658: real time     38.4801

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2872287E-02  (-0.7242778E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4999756 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281149     -0.717569 electrons x Angstroem
 Tr[quadrupol]     -1485.541623

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162596 eV
 added-field ion interaction         16.691403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12439E+00    rms(broyden)= 0.12439E+00
  rms(prec ) = 0.13363E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3557
  6.6622  6.6622  5.1620  5.1620  2.7340  2.7340  2.4701  2.0411  2.0411  1.9936
  1.9936  0.6375  0.6375  1.4340  1.1717  1.1717  0.8076  0.8076  0.9929  0.9929
  0.9887  0.9887  1.0020  0.8019  0.8019  0.1112  0.6632  0.0962  0.0962  0.0016
  0.0000  0.0317  0.4415  0.4415  0.5073  0.5073  0.2781  0.2781  0.4987  0.3630
  0.3630  0.2852  0.4378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.86854943
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.76015391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09595593
  PAW double counting   =     10800.20766482   -10825.07999741
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.25970978
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09860098 eV

  energy without entropy =     -237.09860098  energy(sigma->0) =     -237.09860098


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time      1.6044: real time      1.6132
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.5678: real time     33.8348
 BZINTS: Fermi energy:   -5.479034;  120.000000 electrons
         Band energy:-0.158324E+04;  BLOECHL correction:   -0.005316
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      3.0096: real time      3.0288
    MIXING:  cpu time      0.2261: real time      0.2274
    --------------------------------------------
      LOOP:  cpu time     38.4216: real time     38.7180

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.3999911E-02  (-0.1823134E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5122363 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.277041     -0.715269 electrons x Angstroem
 Tr[quadrupol]     -1485.889340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161555 eV
 added-field ion interaction         16.637891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53172E-01    rms(broyden)= 0.53171E-01
  rms(prec ) = 0.55139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3506
  6.7084  6.7084  4.9347  4.9347  2.8278  2.8278  2.4562  2.2615  2.2615  1.9596
  1.9596  1.5780  1.3313  1.3313  0.8143  0.8143  0.5118  0.5118  1.0738  1.0738
  0.8870  0.8870  0.9269  0.9269  0.8107  0.8107  0.1421  0.0965  0.0965  0.6245
  0.5198  0.5198  0.3793  0.3793  0.3971  0.3971  0.1974  0.2812  0.2812  0.5048
  0.4489  0.0005  0.0005  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.81607811
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.72429880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09430950
  PAW double counting   =     10800.34162990   -10825.21478793
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.23662180
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09460107 eV

  energy without entropy =     -237.09460107  energy(sigma->0) =     -237.09460107


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time      1.6057: real time      1.6142
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     34.2075: real time     34.4878
 BZINTS: Fermi energy:   -5.470186;  120.000000 electrons
         Band energy:-0.158346E+04;  BLOECHL correction:   -0.005927
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      2.9976: real time      3.0194
    MIXING:  cpu time      0.2110: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time     39.0350: real time     39.3471

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5197740E-02  (-0.4506434E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4996814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.293529     -0.724503 electrons x Angstroem
 Tr[quadrupol]     -1486.280489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165754 eV
 added-field ion interaction         16.852695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12577E+00    rms(broyden)= 0.12577E+00
  rms(prec ) = 0.13527E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3028
  7.0358  7.0358  4.3379  2.3101  2.3101  2.3080  2.3080  2.3722  1.9967  1.9967
  1.3223  1.3223  1.3561  1.3561  0.6809  0.6809  0.9478  0.9478  1.0793  1.0793
  0.8138  0.8138  0.5738  0.5738  0.5758  0.5758  0.5393  0.5393  0.1342  0.1337
  0.1337  0.3886  0.3886  0.2627  0.2627  0.0042  0.0001  0.0349  0.1924  0.3857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.02668341
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.71358633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09288733
  PAW double counting   =     10800.22506359   -10825.09696163
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.46297512
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09979881 eV

  energy without entropy =     -237.09979881  energy(sigma->0) =     -237.09979881


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time      1.6012: real time      1.6123
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     31.9156: real time     32.1869
 BZINTS: Fermi energy:   -5.475326;  120.000000 electrons
         Band energy:-0.158343E+04;  BLOECHL correction:   -0.006731
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0278: real time      3.0499
    MIXING:  cpu time      0.2031: real time      0.2056
    --------------------------------------------
      LOOP:  cpu time     36.7611: real time     37.0681

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.2489278E-02  (-0.3712771E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5045688 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288856     -0.721886 electrons x Angstroem
 Tr[quadrupol]     -1486.377595

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164559 eV
 added-field ion interaction         16.791818 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91229E-01    rms(broyden)= 0.91229E-01
  rms(prec ) = 0.95504E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2886
  6.6299  6.6299  4.4542  2.3198  2.3198  2.4911  2.4911  2.1845  2.1845  2.0371
  1.5142  1.5142  0.8701  0.8701  1.4141  1.4141  0.8793  0.8793  1.0166  1.0166
  0.8301  0.8301  0.1360  0.5307  0.5307  0.6430  0.6430  0.4868  0.4868  0.5004
  0.5004  0.1259  0.1259  0.2460  0.2460  0.0048  0.0001  0.0435  0.1425  0.2746
  0.3758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.96700218
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.67965694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09272511
  PAW double counting   =     10800.45735221   -10825.32958691
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.43423513
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09730953 eV

  energy without entropy =     -237.09730953  energy(sigma->0) =     -237.09730953


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time      1.6224: real time      1.6327
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     32.8522: real time     33.1478
 BZINTS: Fermi energy:   -5.474376;  120.000000 electrons
         Band energy:-0.158352E+04;  BLOECHL correction:   -0.005562
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0011: real time      3.0224
    MIXING:  cpu time      0.2096: real time      0.2108
    --------------------------------------------
      LOOP:  cpu time     37.6983: real time     38.0267

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4835185E-03  (-0.2783468E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5000230 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.297080     -0.726492 electrons x Angstroem
 Tr[quadrupol]     -1486.532109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166665 eV
 added-field ion interaction         16.898965 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12310E+00    rms(broyden)= 0.12310E+00
  rms(prec ) = 0.13218E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3037
  6.6632  6.6632  4.6590  2.9999  2.9999  2.2943  2.2943  2.1378  2.1378  2.0140
  1.6073  1.6073  0.8736  0.8736  1.3734  1.3734  1.0310  1.0310  0.9389  0.9389
  0.7932  0.7932  0.4836  0.4836  0.1505  0.0759  0.0759  0.0076  0.0004  0.0353
  0.2650  0.2650  0.2415  0.2415  0.6200  0.6200  0.6176  0.5093  0.5093  0.4953
  0.4790  0.4790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.07204216
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.70421280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09240391
  PAW double counting   =     10800.62167993   -10825.49362354
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.51517265
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09779305 eV

  energy without entropy =     -237.09779305  energy(sigma->0) =     -237.09779305


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time      1.6085: real time      1.6193
    SETDIJ:  cpu time      0.0197: real time      0.0198
     EDDAV:  cpu time     32.2210: real time     32.4651
 BZINTS: Fermi energy:   -5.482307;  120.000000 electrons
         Band energy:-0.158351E+04;  BLOECHL correction:   -0.004966
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      3.0125: real time      3.0319
    MIXING:  cpu time      0.2183: real time      0.2202
    --------------------------------------------
      LOOP:  cpu time     37.0884: real time     37.3647

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.3725293E-02  (-0.1976328E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5123237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.291768     -0.723517 electrons x Angstroem
 Tr[quadrupol]     -1486.738537

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165303 eV
 added-field ion interaction         16.829752 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53986E-01    rms(broyden)= 0.53985E-01
  rms(prec ) = 0.56063E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2956
  5.9140  5.9140  4.3659  4.3659  2.7290  2.3132  2.3132  2.0961  2.0961  1.8316
  1.8316  1.6602  1.6602  1.5770  0.9660  0.9660  1.1061  1.1061  0.9378  0.9378
  0.7222  0.7222  0.6061  0.6061  0.6706  0.6706  0.1291  0.0974  0.0974  0.6053
  0.6053  0.6123  0.3094  0.3094  0.4925  0.4925  0.4210  0.4210  0.1990  0.1990
  0.0051  0.0004  0.0306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.00419235
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.64048893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09142617
  PAW double counting   =     10800.77402457   -10825.64673615
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.50557571
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09406776 eV

  energy without entropy =     -237.09406776  energy(sigma->0) =     -237.09406776


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time      1.6204: real time      1.6299
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     31.5725: real time     31.8136
 BZINTS: Fermi energy:   -5.476186;  120.000000 electrons
         Band energy:-0.158354E+04;  BLOECHL correction:   -0.006950
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0173: real time      3.0357
    MIXING:  cpu time      0.2292: real time      0.2306
    --------------------------------------------
      LOOP:  cpu time     36.4527: real time     36.7232

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.3625628E-02  (-0.1591487E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5043649 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.296375     -0.726097 electrons x Angstroem
 Tr[quadrupol]     -1486.581223

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166484 eV
 added-field ion interaction         16.889774 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92036E-01    rms(broyden)= 0.92036E-01
  rms(prec ) = 0.96373E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3166
  6.4459  6.4459  4.3753  4.3753  2.3681  2.3681  2.6740  2.1477  2.1477  1.6806
  1.6806  1.8248  1.7404  1.7404  0.9040  0.9040  1.1325  1.1325  0.9761  0.9761
  0.7677  0.7677  0.6089  0.6089  0.7596  0.7596  0.1448  0.1176  0.1176  0.0074
  0.0007  0.0104  0.7097  0.5256  0.5256  0.2912  0.2912  0.1533  0.5004  0.5004
  0.5295  0.4681  0.4681  0.2582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.06303240
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.67434113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09210604
  PAW double counting   =     10800.80656529   -10825.67892423
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.53522170
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09769338 eV

  energy without entropy =     -237.09769338  energy(sigma->0) =     -237.09769338


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time      1.6265: real time      1.6354
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.5550: real time     35.8505
 BZINTS: Fermi energy:   -5.476364;  120.000000 electrons
         Band energy:-0.158361E+04;  BLOECHL correction:   -0.005414
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      3.0125: real time      3.0326
    MIXING:  cpu time      0.2101: real time      0.2112
    --------------------------------------------
      LOOP:  cpu time     40.4177: real time     40.7433

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.5724769E-03  (-0.1851128E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5002390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302333     -0.729435 electrons x Angstroem
 Tr[quadrupol]     -1486.761352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168018 eV
 added-field ion interaction         16.967405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12090E+00    rms(broyden)= 0.12090E+00
  rms(prec ) = 0.12966E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1540
  4.8820  4.0628  1.6269  1.6269  2.6970  2.6970  2.2796  2.0128  2.0128  1.7086
  1.7086  0.5532  1.7408  1.5069  1.4031  1.4031  0.9586  0.9586  0.2862  0.7481
  0.7481  0.9170  0.9170  0.8271  0.7172  0.7172  0.5998  0.5998  0.5680  0.5680
  0.3973  0.3973  0.3405  0.3405  0.2907  0.2907  0.0196  0.0265  0.0017  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.13913000
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.67617665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09141560
  PAW double counting   =     10800.79001088   -10825.66217843
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.60841226
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09712091 eV

  energy without entropy =     -237.09712091  energy(sigma->0) =     -237.09712091


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time      1.6238: real time      1.6325
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     32.0098: real time     32.2549
 BZINTS: Fermi energy:   -5.471603;  120.000000 electrons
         Band energy:-0.158361E+04;  BLOECHL correction:   -0.005520
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      3.0042: real time      3.0233
    MIXING:  cpu time      0.2041: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time     36.8542: real time     37.1282

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.2544956E-02  (-0.2183718E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4994747 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.303328     -0.729992 electrons x Angstroem
 Tr[quadrupol]     -1486.677494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168275 eV
 added-field ion interaction         16.980358 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12784E+00    rms(broyden)= 0.12784E+00
  rms(prec ) = 0.13731E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2108
  5.0655  3.7692  4.0211  1.6320  1.6320  2.6147  2.6147  2.2922  2.1619  2.1619
  1.8694  1.8694  1.1844  1.1844  1.5133  1.3318  1.3318  0.8541  0.8541  0.4560
  0.4560  0.9561  0.7179  0.7179  0.8207  0.8207  0.6104  0.6104  0.6714  0.5082
  0.5082  0.5226  0.4049  0.3068  0.3068  0.0464  0.0464  0.1637  0.0333  0.0012
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.15182625
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.68822805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09236258
  PAW double counting   =     10800.63250729   -10825.50412936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.61309452
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09966586 eV

  energy without entropy =     -237.09966586  energy(sigma->0) =     -237.09966586


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time      1.6166: real time      1.6251
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.1239: real time     33.3815
 BZINTS: Fermi energy:   -5.478534;  120.000000 electrons
         Band energy:-0.158350E+04;  BLOECHL correction:   -0.006637
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      3.0307: real time      3.0534
    MIXING:  cpu time      0.2113: real time      0.2124
    --------------------------------------------
      LOOP:  cpu time     37.9962: real time     38.2862

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.3133801E-02  (-0.7036853E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5047345 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.297538     -0.726749 electrons x Angstroem
 Tr[quadrupol]     -1486.898807

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166783 eV
 added-field ion interaction         16.904930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90903E-01    rms(broyden)= 0.90903E-01
  rms(prec ) = 0.94865E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2466
  7.2335  3.3296  3.7796  2.6796  2.6796  2.3321  2.3321  1.5148  1.5148  2.1189
  2.1189  1.8704  1.6830  1.3208  1.3208  1.3071  1.3071  0.1923  0.8554  0.8554
  0.9913  0.6624  0.6624  0.8356  0.7561  0.7561  0.4383  0.4383  0.0228  0.0399
  0.0011  0.0005  0.5880  0.5880  0.2189  0.2189  0.3219  0.3219  0.4484  0.4484
  0.6340  0.6167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.07788961
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.72426888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09202140
  PAW double counting   =     10800.58306094   -10825.45509105
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.49923403
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09653206 eV

  energy without entropy =     -237.09653206  energy(sigma->0) =     -237.09653206


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time      1.6215: real time      1.6300
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     34.0154: real time     34.2851
 BZINTS: Fermi energy:   -5.479026;  120.000000 electrons
         Band energy:-0.158342E+04;  BLOECHL correction:   -0.006644
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      3.0219: real time      3.0409
    MIXING:  cpu time      0.2186: real time      0.2203
    --------------------------------------------
      LOOP:  cpu time     38.8908: real time     39.1898

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.1668907E-03  (-0.2240549E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048504 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.299423     -0.727805 electrons x Angstroem
 Tr[quadrupol]     -1487.021436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167268 eV
 added-field ion interaction         16.929491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90024E-01    rms(broyden)= 0.90024E-01
  rms(prec ) = 0.93832E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3110
  8.6443  4.0368  4.1527  2.8738  2.8738  1.5379  1.5379  2.4404  2.4404  2.0681
  2.0681  1.7171  1.7171  1.1730  1.1730  1.2488  1.2488  1.3090  1.3090  0.5060
  0.5060  0.7107  0.7107  0.8293  0.8293  0.9126  0.8902  0.5619  0.5619  0.6039
  0.6039  0.5679  0.4219  0.4219  0.3369  0.2795  0.2795  0.0730  0.1287  0.0424
  0.0219  0.0009  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.10196608
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.82296193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09204361
  PAW double counting   =     10800.49521237   -10825.36722775
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.42448749
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09636517 eV

  energy without entropy =     -237.09636517  energy(sigma->0) =     -237.09636517


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time      1.6217: real time      1.6397
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.5707: real time     29.8163
 BZINTS: Fermi energy:   -5.478289;  120.000000 electrons
         Band energy:-0.158340E+04;  BLOECHL correction:   -0.006671
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0268: real time      3.0476
    MIXING:  cpu time      0.2308: real time      0.2325
    --------------------------------------------
      LOOP:  cpu time     34.4635: real time     34.7501

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.2753498E-03  (-0.4632507E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5045947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.301503     -0.728969 electrons x Angstroem
 Tr[quadrupol]     -1487.129743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167804 eV
 added-field ion interaction         16.956582 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91591E-01    rms(broyden)= 0.91591E-01
  rms(prec ) = 0.95606E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3700
 10.3730  4.2403  5.1420  2.9325  2.9325  1.4873  1.4873  2.4302  2.4302  2.0575
  2.0575  1.4332  1.4332  1.7140  1.6282  1.3635  1.3635  1.1371  1.1371  0.6170
  0.6170  0.6866  0.6866  0.1171  0.8859  0.8859  0.8708  0.8708  0.0336  0.0082
  0.0011  0.0011  0.1118  0.2625  0.2625  0.3585  0.3585  0.3592  0.5465  0.5465
  0.4975  0.6268  0.6268  0.6614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.12852138
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.87409028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09192979
  PAW double counting   =     10800.41590543   -10825.28783218
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.40016461
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09664052 eV

  energy without entropy =     -237.09664052  energy(sigma->0) =     -237.09664052


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time      1.6236: real time      1.6328
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     28.2499: real time     28.4737
 BZINTS: Fermi energy:   -5.478224;  120.000000 electrons
         Band energy:-0.158340E+04;  BLOECHL correction:   -0.006676
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      3.0234: real time      3.0428
    MIXING:  cpu time      0.2101: real time      0.2112
    --------------------------------------------
      LOOP:  cpu time     33.1200: real time     33.3731

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2854530E-04  (-0.6530525E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5045799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.301786     -0.729128 electrons x Angstroem
 Tr[quadrupol]     -1487.146409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167877 eV
 added-field ion interaction         16.960280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91677E-01    rms(broyden)= 0.91677E-01
  rms(prec ) = 0.95709E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2436
  7.3941  4.3393  2.3140  2.3140  2.8492  2.3568  2.3568  1.9117  1.9117  1.9366
  1.9366  1.6307  1.6307  1.2793  1.2793  1.0530  1.0530  1.0816  1.0816  0.6629
  0.6629  0.2555  0.2555  0.0695  0.0695  0.0010  0.0078  0.0078  0.7786  0.7786
  0.2750  0.2750  0.5664  0.5664  0.3471  0.3471  0.5758  0.5758  0.4779  0.4779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.13214567
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.87483949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09186413
  PAW double counting   =     10800.40973407   -10825.28165546
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.40300794
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09666907 eV

  energy without entropy =     -237.09666907  energy(sigma->0) =     -237.09666907


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time      1.6258: real time      1.6343
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.4514: real time     34.7394
 BZINTS: Fermi energy:   -5.451158;  120.000000 electrons
         Band energy:-0.158314E+04;  BLOECHL correction:   -0.003931
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      3.0159: real time      3.0354
    MIXING:  cpu time      0.2043: real time      0.2053
    --------------------------------------------
      LOOP:  cpu time     39.3099: real time     39.6270

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1120699E-01  (-0.3191796E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4993915 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.305294     -0.731093 electrons x Angstroem
 Tr[quadrupol]     -1485.316763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168783 eV
 added-field ion interaction         17.005979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13798E+00    rms(broyden)= 0.13798E+00
  rms(prec ) = 0.14695E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2332
  6.5772  4.4220  2.5667  2.5667  2.5318  2.4290  2.3592  2.0470  2.0470  1.8413
  1.8413  1.8160  1.8160  1.3449  1.3449  1.0781  1.0781  0.7989  0.7989  1.0706
  1.0706  0.2473  0.8189  0.8189  0.0382  0.0137  0.0000  0.0359  0.0359  0.1870
  0.1870  0.6029  0.6029  0.4488  0.4488  0.4077  0.4077  0.3371  0.3371  0.5688
  0.5688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.17693936
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.20555239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09992828
  PAW double counting   =     10800.49528397   -10825.36558940
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.13797583
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10787606 eV

  energy without entropy =     -237.10787606  energy(sigma->0) =     -237.10787606


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time      1.6304: real time      1.6396
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.9380: real time     35.2048
 BZINTS: Fermi energy:   -5.458365;  120.000000 electrons
         Band energy:-0.158308E+04;  BLOECHL correction:   -0.004620
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      3.0004: real time      3.0191
    MIXING:  cpu time      0.2117: real time      0.2130
    --------------------------------------------
      LOOP:  cpu time     39.7932: real time     40.0893

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.3655155E-02  (-0.2002146E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4998063 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.300827     -0.728591 electrons x Angstroem
 Tr[quadrupol]     -1485.395808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167630 eV
 added-field ion interaction         16.947783 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13431E+00    rms(broyden)= 0.13431E+00
  rms(prec ) = 0.14319E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2318
  6.5773  4.3463  2.5721  2.5721  2.5369  2.5031  2.5031  2.0549  2.0549  1.8710
  1.8710  1.7339  1.7339  1.1776  1.1776  1.3888  0.8618  0.8618  0.3309  1.2704
  1.0809  1.0809  0.7113  0.7113  0.8091  0.8091  0.0418  0.0098  0.0006  0.0313
  0.0313  0.2025  0.2025  0.4734  0.4734  0.6018  0.6018  0.2028  0.4700  0.4700
  0.3597  0.3597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.11989594
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.20581421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09947420
  PAW double counting   =     10800.51812782   -10825.38916615
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.07582845
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10422090 eV

  energy without entropy =     -237.10422090  energy(sigma->0) =     -237.10422090


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time      1.6145: real time      1.6232
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     35.1377: real time     35.4344
 BZINTS: Fermi energy:   -5.464520;  120.000000 electrons
         Band energy:-0.158295E+04;  BLOECHL correction:   -0.005245
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      3.0115: real time      3.0301
    MIXING:  cpu time      0.2202: real time      0.2224
    --------------------------------------------
      LOOP:  cpu time     39.9973: real time     40.3237

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.3575797E-02  ( 0.2387274E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4994809 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288333     -0.721593 electrons x Angstroem
 Tr[quadrupol]     -1484.908436

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164425 eV
 added-field ion interaction         16.785006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12970E+00    rms(broyden)= 0.12970E+00
  rms(prec ) = 0.13935E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2219
  5.8841  4.3560  1.9246  1.9246  2.5610  2.5012  2.5012  2.3574  2.3574  1.7848
  1.7848  1.7856  1.7856  1.7137  1.7137  1.4037  1.4037  0.4236  0.8868  0.8868
  1.0476  1.0476  1.0871  0.7639  0.7639  0.0658  0.2079  0.2079  0.0011  0.0004
  0.0329  0.1427  0.1427  0.4881  0.4881  0.3614  0.3614  0.4851  0.4851  0.6440
  0.6440  0.5114  0.6204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.96032396
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.16392315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10052145
  PAW double counting   =     10800.91124579   -10825.78342970
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.95447341
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10064510 eV

  energy without entropy =     -237.10064510  energy(sigma->0) =     -237.10064510


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time      1.5934: real time      1.6015
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     37.7912: real time     38.1204
 BZINTS: Fermi energy:   -5.473042;  120.000000 electrons
         Band energy:-0.158271E+04;  BLOECHL correction:   -0.006404
       DOS:  cpu time      0.0074: real time      0.0076
    CHARGE:  cpu time      3.0223: real time      3.0421
    MIXING:  cpu time      0.2295: real time      0.2306
    --------------------------------------------
      LOOP:  cpu time     42.6482: real time     43.0067

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.4488057E-02  (-0.1097581E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5050204 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.271106     -0.711944 electrons x Angstroem
 Tr[quadrupol]     -1484.519348

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160057 eV
 added-field ion interaction         16.560560 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88890E-01    rms(broyden)= 0.88890E-01
  rms(prec ) = 0.92906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2487
  6.4121  3.9232  2.4749  2.4749  2.3712  2.3712  2.5623  2.4514  2.4514  2.1839
  2.1839  1.9318  1.9318  1.4180  1.4180  1.5434  1.5434  0.4710  0.9028  0.9028
  0.3302  0.3302  1.0250  0.9630  0.9630  0.5932  0.5932  0.0764  0.0004  0.0154
  0.0154  0.0781  0.7638  0.7638  0.2058  0.2058  0.3598  0.3598  0.6735  0.6382
  0.6382  0.4662  0.4798  0.4798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.74024556
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.18781843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10150448
  PAW double counting   =     10801.18029383   -10826.05349576
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.70597667
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09615705 eV

  energy without entropy =     -237.09615705  energy(sigma->0) =     -237.09615705


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time      1.5895: real time      1.5975
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     34.9445: real time     35.2099
 BZINTS: Fermi energy:   -5.471519;  120.000000 electrons
         Band energy:-0.158269E+04;  BLOECHL correction:   -0.006432
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      3.0280: real time      3.0471
    MIXING:  cpu time      0.2077: real time      0.2088
    --------------------------------------------
      LOOP:  cpu time     39.7834: real time     40.0769

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1171781E-03  (-0.2405421E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5045943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.272810     -0.712899 electrons x Angstroem
 Tr[quadrupol]     -1484.584734

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160487 eV
 added-field ion interaction         16.582765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89335E-01    rms(broyden)= 0.89335E-01
  rms(prec ) = 0.93767E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1902
  4.1278  2.9256  2.9256  2.4888  2.4888  2.5623  2.1040  2.1040  2.2524  2.0174
  2.0174  1.8098  1.8098  1.4523  1.4523  1.4859  0.5115  0.5115  1.1041  0.8568
  0.8568  0.9022  0.7339  0.7339  0.6329  0.6329  0.1737  0.1737  0.7227  0.5935
  0.5935  0.4546  0.4546  0.4175  0.1964  0.1964  0.0702  0.0523  0.0004  0.0077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.76202155
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.22110581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10084227
  PAW double counting   =     10801.07927574   -10825.95258695
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.69381098
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09627422 eV

  energy without entropy =     -237.09627422  energy(sigma->0) =     -237.09627422


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time      1.5968: real time      1.6047
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.2845: real time     36.5636
 BZINTS: Fermi energy:   -5.471416;  120.000000 electrons
         Band energy:-0.158226E+04;  BLOECHL correction:   -0.004898
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      3.0080: real time      3.0276
    MIXING:  cpu time      0.2038: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time     41.1063: real time     41.4141

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1247653E-02  (-0.6021295E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5120724 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.258760     -0.705029 electrons x Angstroem
 Tr[quadrupol]     -1483.759666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156963 eV
 added-field ion interaction         16.399709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55226E-01    rms(broyden)= 0.55225E-01
  rms(prec ) = 0.57171E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2001
  4.1299  3.2248  3.2248  2.4453  2.4453  2.3299  2.3299  2.1062  2.1062  2.1027
  2.1027  1.9334  1.9334  1.3107  1.3107  0.4644  1.2701  1.2701  0.5306  0.5306
  1.1323  0.8257  0.8257  0.8401  0.8401  0.5516  0.5516  0.7929  0.0679  0.0679
  0.0002  0.0146  0.0645  0.5816  0.5816  0.2093  0.2093  0.5101  0.5101  0.3487
  0.5761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.58248890
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.47778095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10609294
  PAW double counting   =     10800.94788342   -10825.82046008
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.26234076
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09502657 eV

  energy without entropy =     -237.09502657  energy(sigma->0) =     -237.09502657


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time      1.5873: real time      1.5962
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.6517: real time     35.9633
 BZINTS: Fermi energy:   -5.457462;  120.000000 electrons
         Band energy:-0.158257E+04;  BLOECHL correction:   -0.005077
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      3.0148: real time      3.0336
    MIXING:  cpu time      0.2124: real time      0.2138
    --------------------------------------------
      LOOP:  cpu time     40.4790: real time     40.8198

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5868866E-02  (-0.5561658E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5004268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250480     -0.700392 electrons x Angstroem
 Tr[quadrupol]     -1482.683730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154905 eV
 added-field ion interaction         16.291833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12658E+00    rms(broyden)= 0.12658E+00
  rms(prec ) = 0.13564E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2128
  4.5124  3.1355  3.1355  2.4203  2.4203  2.3414  2.3414  2.5513  2.3850  2.1100
  2.1100  1.5698  1.5698  1.6637  1.6637  0.6443  0.6443  1.1335  1.1335  0.3102
  1.2131  0.9967  0.9967  0.9292  0.9292  0.5718  0.5718  0.6234  0.6234  0.6428
  0.5665  0.5665  0.5050  0.5050  0.3283  0.1921  0.1921  0.0541  0.0541  0.0644
  0.0001  0.0146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.47667144
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.06763299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10766850
  PAW double counting   =     10800.87924215   -10825.75133769
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.57459679
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10089544 eV

  energy without entropy =     -237.10089544  energy(sigma->0) =     -237.10089544


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time      1.5758: real time      1.5859
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.6064: real time     35.9160
 BZINTS: Fermi energy:   -5.464607;  120.000000 electrons
         Band energy:-0.158193E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      2.9676: real time      2.9972
    MIXING:  cpu time      0.2201: real time      0.2213
    --------------------------------------------
      LOOP:  cpu time     40.3784: real time     40.7288

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.8657178E-02  (-0.6039651E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5092842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.213210     -0.679517 electrons x Angstroem
 Tr[quadrupol]     -1481.354108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145809 eV
 added-field ion interaction         15.806261 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20905E-01    rms(broyden)= 0.20895E-01
  rms(prec ) = 0.23467E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2128
  6.0852  2.5559  2.5559  1.6029  2.9456  2.6919  2.6919  2.4734  2.1004  2.1004
  1.9836  1.9836  1.7386  1.7386  1.5537  0.9165  0.9165  1.2782  1.0599  1.0599
  1.0225  1.0225  0.2252  0.2252  0.7166  0.7166  0.4644  0.4644  0.8001  0.7819
  0.5838  0.5838  0.5615  0.5615  0.2922  0.2922  0.2370  0.2370  0.1292  0.1292
  0.0576  0.0135  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.00019502
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.22602918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11293008
  PAW double counting   =     10801.22952337   -10826.10314717
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.93480033
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09223826 eV

  energy without entropy =     -237.09223826  energy(sigma->0) =     -237.09223826


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time      1.5749: real time      1.5829
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.3359: real time     35.6172
 BZINTS: Fermi energy:   -5.477689;  120.000000 electrons
         Band energy:-0.158240E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      2.9844: real time      3.0018
    MIXING:  cpu time      0.2273: real time      0.2284
    --------------------------------------------
      LOOP:  cpu time     40.1313: real time     40.4392

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3906278E-03  (-0.4576364E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5203365 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.232575     -0.690363 electrons x Angstroem
 Tr[quadrupol]     -1484.358161

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150501 eV
 added-field ion interaction         16.058568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61378E-01    rms(broyden)= 0.61378E-01
  rms(prec ) = 0.76150E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1894
  5.1879  2.7962  2.7962  1.8221  2.4281  2.4281  2.6024  2.4642  2.2045  2.2045
  2.0106  2.0106  1.6693  1.6693  1.1729  1.1729  1.4756  1.4756  0.9753  0.9753
  1.0573  1.0573  0.2142  0.2142  0.8012  0.8012  0.6840  0.6840  0.7027  0.6272
  0.6272  0.4594  0.4594  0.5323  0.1794  0.1794  0.3943  0.3488  0.3488  0.2466
  0.1114  0.0613  0.0005  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.24780972
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.99715961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10003557
  PAW double counting   =     10801.11334686   -10825.98883554
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.39691584
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09262889 eV

  energy without entropy =     -237.09262889  energy(sigma->0) =     -237.09262889


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time      1.5742: real time      1.5827
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.0106: real time     36.3041
 BZINTS: Fermi energy:   -5.477111;  120.000000 electrons
         Band energy:-0.158291E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      2.9800: real time      3.0005
    MIXING:  cpu time      0.2117: real time      0.2129
    --------------------------------------------
      LOOP:  cpu time     40.7842: real time     41.1079

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6237087E-03  (-0.1858979E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5098959 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241518     -0.695372 electrons x Angstroem
 Tr[quadrupol]     -1484.970663

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152693 eV
 added-field ion interaction         16.175076 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27436E-01    rms(broyden)= 0.27434E-01
  rms(prec ) = 0.29521E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1621
  3.9122  3.9122  3.5096  1.7525  2.5432  2.3937  2.1909  1.8757  1.8757  1.9124
  1.9124  1.1439  1.1439  1.6460  1.5490  1.5490  1.3483  1.0577  0.5316  0.5316
  0.7787  0.7787  0.6215  0.6215  0.2455  0.2455  0.3351  0.3351  0.0001  0.0124
  0.0400  0.1988  0.1988  0.7200  0.7200  0.2559  0.3811  0.6242  0.5311  0.5471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.36212658
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.59202676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09575246
  PAW double counting   =     10801.00840658   -10825.88408643
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.91126755
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09200518 eV

  energy without entropy =     -237.09200518  energy(sigma->0) =     -237.09200518


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time      1.5900: real time      1.5984
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.5542: real time     35.8348
 BZINTS: Fermi energy:   -5.470180;  120.000000 electrons
         Band energy:-0.158320E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9705: real time      2.9889
    MIXING:  cpu time      0.2034: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time     40.3261: real time     40.6348

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6030208E-02  (-0.5938268E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5207198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256739     -0.703897 electrons x Angstroem
 Tr[quadrupol]     -1487.177959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156459 eV
 added-field ion interaction         16.373383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61950E-01    rms(broyden)= 0.61950E-01
  rms(prec ) = 0.77098E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1956
  6.8710  1.7591  2.7025  2.7025  2.1749  2.1749  2.5265  2.5265  2.0946  1.9175
  1.9175  1.9077  1.1416  1.1416  1.4405  1.4405  1.3437  1.0043  1.0043  1.0199
  0.5812  0.5812  0.6519  0.6519  0.6412  0.6412  0.7004  0.7004  0.2356  0.2356
  0.0936  0.0936  0.5321  0.5321  0.5096  0.3744  0.0009  0.0134  0.0498  0.1249
  0.2629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.55666608
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.49623733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08886821
  PAW double counting   =     10801.03298420   -10825.90932426
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.20008222
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09803539 eV

  energy without entropy =     -237.09803539  energy(sigma->0) =     -237.09803539


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time      1.6190: real time      1.6285
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     37.7597: real time     38.0887
 BZINTS: Fermi energy:   -5.485991;  120.000000 electrons
         Band energy:-0.158342E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9744: real time      2.9929
    MIXING:  cpu time      0.2130: real time      0.2141
    --------------------------------------------
      LOOP:  cpu time     42.5734: real time     42.9314

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.1062476E-02  (-0.8146817E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5206529 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.270255     -0.711468 electrons x Angstroem
 Tr[quadrupol]     -1488.345051

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159843 eV
 added-field ion interaction         16.549472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62183E-01    rms(broyden)= 0.62183E-01
  rms(prec ) = 0.77491E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2016
  7.2078  1.8289  2.7321  2.7321  2.1595  2.1595  2.5436  2.5436  2.1183  1.9632
  1.9632  1.1565  1.1565  1.6942  1.3951  1.3951  1.3441  1.0837  1.0837  0.8935
  0.8935  0.9726  0.6057  0.6057  0.2433  0.2433  0.7681  0.7681  0.6177  0.6177
  0.5776  0.5776  0.4635  0.1703  0.1703  0.0005  0.0152  0.0487  0.0487  0.3754
  0.2651  0.2651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.72937143
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.44511297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08513151
  PAW double counting   =     10800.60039259   -10825.47647451
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.42149586
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09909786 eV

  energy without entropy =     -237.09909786  energy(sigma->0) =     -237.09909786


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time      1.6189: real time      1.6272
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     37.1200: real time     37.4123
 BZINTS: Fermi energy:   -5.505872;  120.000000 electrons
         Band energy:-0.158338E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9871: real time      3.0092
    MIXING:  cpu time      0.2176: real time      0.2203
    --------------------------------------------
      LOOP:  cpu time     41.9517: real time     42.2772

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1656111E-02  (-0.1144778E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5207471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.272457     -0.712701 electrons x Angstroem
 Tr[quadrupol]     -1488.773523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160398 eV
 added-field ion interaction         16.578159 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62261E-01    rms(broyden)= 0.62261E-01
  rms(prec ) = 0.77637E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2212
  8.1393  2.2897  2.7653  2.7653  2.6289  2.6289  2.1662  2.1662  2.1447  1.8600
  1.8600  1.7524  1.1889  1.1889  1.3867  1.3867  1.1887  1.1887  1.2586  1.0422
  0.7931  0.7931  0.5975  0.5975  0.2499  0.2499  0.6322  0.6322  0.6986  0.6666
  0.6666  0.5612  0.5612  0.4603  0.1594  0.1594  0.0575  0.0575  0.0005  0.0114
  0.3751  0.2682  0.2682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.75750416
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.51269199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08407403
  PAW double counting   =     10800.43596126   -10825.31196357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.38272781
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10075397 eV

  energy without entropy =     -237.10075397  energy(sigma->0) =     -237.10075397


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time      1.6181: real time      1.6287
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     34.2158: real time     34.5002
 BZINTS: Fermi energy:   -5.510229;  120.000000 electrons
         Band energy:-0.158329E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9673: real time      2.9850
    MIXING:  cpu time      0.2265: real time      0.2283
    --------------------------------------------
      LOOP:  cpu time     39.0349: real time     39.3495

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1689672E-02  (-0.9266837E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5207975 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.269559     -0.711078 electrons x Angstroem
 Tr[quadrupol]     -1488.833117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159668 eV
 added-field ion interaction         16.540407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62305E-01    rms(broyden)= 0.62305E-01
  rms(prec ) = 0.77704E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2847
  9.2642  3.5696  3.5696  1.5224  2.6548  2.6548  2.4664  2.4664  2.1384  1.6353
  1.6353  1.6744  1.6165  1.6165  1.5132  1.5132  0.8763  0.8763  0.6937  0.6937
  1.1272  0.7595  0.7595  0.9640  0.9640  0.8128  0.8128  0.5942  0.5942  0.2484
  0.2484  0.0005  0.0108  0.0438  0.0438  0.3724  0.3724  0.5975  0.6057  0.6057
  0.2774  0.2774  0.4450  0.3403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.72048209
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.56724326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08405860
  PAW double counting   =     10800.44535159   -10825.32160533
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.29257727
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10244365 eV

  energy without entropy =     -237.10244365  energy(sigma->0) =     -237.10244365


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time      1.5984: real time      1.6064
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.6939: real time     34.9596
 BZINTS: Fermi energy:   -5.498200;  120.000000 electrons
         Band energy:-0.158290E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9834: real time      3.0057
    MIXING:  cpu time      0.2100: real time      0.2118
    --------------------------------------------
      LOOP:  cpu time     39.4933: real time     39.7911

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.6222614E-02  (-0.1021636E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5211053 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257883     -0.704538 electrons x Angstroem
 Tr[quadrupol]     -1488.948991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156744 eV
 added-field ion interaction         16.388287 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62582E-01    rms(broyden)= 0.62582E-01
  rms(prec ) = 0.78021E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3889
 11.4554  5.1486  2.6852  2.6829  2.6829  0.8909  1.9421  1.9421  2.1269  2.0072
  2.0072  0.9604  0.9604  1.5504  1.5504  1.4100  1.1998  1.1998  1.0409  1.0409
  0.9262  0.9262  1.0530  0.5078  0.5078  0.0272  0.0272  0.0001  0.0481  0.1327
  0.1327  0.4828  0.4828  0.7063  0.6297  0.6297  0.4302  0.4302  0.4961  0.4961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.57128563
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.81365007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08400382
  PAW double counting   =     10800.48062042   -10825.35781860
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.90219741
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10866626 eV

  energy without entropy =     -237.10866626  energy(sigma->0) =     -237.10866626


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time      1.5924: real time      1.6025
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     35.8015: real time     36.0810
 BZINTS: Fermi energy:   -5.503469;  120.000000 electrons
         Band energy:-0.158273E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9731: real time      2.9911
    MIXING:  cpu time      0.2037: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time     40.5781: real time     40.8870

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2552325E-02  (-0.6182772E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5211882 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.258181     -0.704705 electrons x Angstroem
 Tr[quadrupol]     -1489.213689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156819 eV
 added-field ion interaction         16.392165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62964E-01    rms(broyden)= 0.62964E-01
  rms(prec ) = 0.78441E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4049
 11.3658  6.0532  2.7944  2.6592  2.6592  1.0737  2.1057  2.1057  1.9928  1.9928
  2.0597  1.5601  1.5601  1.2317  1.2317  1.4072  1.2737  0.7571  0.7571  1.1648
  1.0467  0.4510  0.4510  0.8112  0.8112  0.0801  0.5666  0.5666  0.0062  0.0006
  0.0361  0.1775  0.1775  0.6792  0.6792  0.7226  0.4275  0.4275  0.6568  0.5108
  0.5108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.57508883
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.99223429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08353703
  PAW double counting   =     10800.54493926   -10825.42249258
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.72914678
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11121859 eV

  energy without entropy =     -237.11121859  energy(sigma->0) =     -237.11121859


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time      1.5919: real time      1.6015
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.7805: real time     36.0774
 BZINTS: Fermi energy:   -5.507949;  120.000000 electrons
         Band energy:-0.158273E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9697: real time      2.9918
    MIXING:  cpu time      0.2089: real time      0.2103
    --------------------------------------------
      LOOP:  cpu time     40.5584: real time     40.8885

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5511845E-04  (-0.6441203E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5211533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.258231     -0.704733 electrons x Angstroem
 Tr[quadrupol]     -1489.219096

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156831 eV
 added-field ion interaction         16.392813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62986E-01    rms(broyden)= 0.62986E-01
  rms(prec ) = 0.78460E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4031
 12.8698  6.0104  2.9077  2.5974  2.5974  1.0649  2.0238  2.0238  2.0346  1.9265
  1.9265  1.7162  1.2205  1.2205  1.4553  1.4553  1.4493  0.7800  0.7800  0.4785
  0.4785  0.8025  0.8025  0.9358  0.9358  0.6223  0.6223  0.6949  0.6949  0.7265
  0.6396  0.6396  0.4994  0.3878  0.3878  0.0870  0.1811  0.1811  0.0350  0.0350
  0.0006  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.57572496
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.99476079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08353125
  PAW double counting   =     10800.54631566   -10825.42386960
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.72730513
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11127370 eV

  energy without entropy =     -237.11127370  energy(sigma->0) =     -237.11127370


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time      1.5940: real time      1.6045
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     26.0164: real time     26.2189
 BZINTS: Fermi energy:   -5.513284;  120.000000 electrons
         Band energy:-0.158274E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      2.9685: real time      2.9869
    MIXING:  cpu time      0.2194: real time      0.2206
    --------------------------------------------
      LOOP:  cpu time     30.8059: real time     31.0385

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.1520486E-03  (-0.6125015E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5211549 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256266     -0.703632 electrons x Angstroem
 Tr[quadrupol]     -1489.045411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156342 eV
 added-field ion interaction         16.367215 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62966E-01    rms(broyden)= 0.62966E-01
  rms(prec ) = 0.78419E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3697
 11.2457  5.2375  3.0685  2.6870  2.1853  2.1853  2.3166  2.3166  2.1367  2.1367
  1.8514  1.4052  1.4052  0.3589  0.3589  1.6819  0.9114  0.9114  1.4314  1.4314
  0.5507  0.5507  1.0485  1.0485  0.1297  0.1297  0.0093  0.0007  0.0000  0.1591
  0.7170  0.7170  0.3407  0.3407  0.5286  0.5286  0.8111  0.8111  0.7531  0.7531
  0.6175  0.6175  0.4699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.55061594
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.96134702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08393515
  PAW double counting   =     10800.64179293   -10825.51945594
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.73575266
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11112166 eV

  energy without entropy =     -237.11112166  energy(sigma->0) =     -237.11112166


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time      1.5962: real time      1.6050
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     30.2272: real time     30.4621
 BZINTS: Fermi energy:   -5.519118;  120.000000 electrons
         Band energy:-0.158274E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9882: real time      3.0079
    MIXING:  cpu time      0.2265: real time      0.2285
    --------------------------------------------
      LOOP:  cpu time     35.0454: real time     35.3107

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.8194258E-03  (-0.1157017E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5212283 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251519     -0.700974 electrons x Angstroem
 Tr[quadrupol]     -1488.892986

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155162 eV
 added-field ion interaction         16.305371 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63003E-01    rms(broyden)= 0.63003E-01
  rms(prec ) = 0.78428E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3717
 11.8888  4.5831  3.0092  2.6417  2.6417  2.1140  2.1140  2.2273  2.2273  2.0717
  2.0717  1.8965  1.5626  1.5626  1.6263  1.6263  0.3929  0.3929  0.8921  0.8921
  0.5660  0.5660  1.0203  1.0203  0.1501  0.1501  0.0618  0.0119  0.0007  0.0359
  0.9135  0.9135  0.1646  0.2587  0.4529  0.4529  0.6656  0.6656  0.7491  0.7491
  0.6409  0.6409  0.5984  0.4727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.48995173
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.89683117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08410201
  PAW double counting   =     10800.74849466   -10825.62667065
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.74007760
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11194108 eV

  energy without entropy =     -237.11194108  energy(sigma->0) =     -237.11194108


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time      1.6000: real time      1.6088
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     31.3296: real time     31.5869
 BZINTS: Fermi energy:   -5.459048;  120.000000 electrons
         Band energy:-0.158281E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      2.9753: real time      2.9939
    MIXING:  cpu time      0.2096: real time      0.2108
    --------------------------------------------
      LOOP:  cpu time     36.1221: real time     36.4081

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.6490937E-04  (-0.1205225E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5212712 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.249032     -0.699581 electrons x Angstroem
 Tr[quadrupol]     -1488.797683

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154546 eV
 added-field ion interaction         16.272977 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63063E-01    rms(broyden)= 0.63063E-01
  rms(prec ) = 0.78456E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3893
 11.7337  5.1249  2.8682  2.6847  1.6064  1.6064  2.1296  2.1296  2.2353  2.0215
  2.0215  1.7444  1.6210  0.3665  1.0712  1.0712  1.1439  1.1439  1.0720  1.0720
  1.0043  0.0609  0.3842  0.3842  0.5014  0.5014  0.7300  0.7300  0.0007  0.0189
  0.2515  0.2515  0.3055  0.3055  0.3654  0.3654  0.8632  0.6648  0.6648  0.7518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.45817293
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.79302544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08407924
  PAW double counting   =     10800.89084853   -10825.76937640
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.81179480
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11200599 eV

  energy without entropy =     -237.11200599  energy(sigma->0) =     -237.11200599


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time      1.6085: real time      1.6163
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.7646: real time     36.0689
 BZINTS: Fermi energy:   -5.636268;  120.000000 electrons
         Band energy:-0.158451E+04;  BLOECHL correction:   -0.020011
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0359: real time      3.0547
    MIXING:  cpu time      0.2018: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time     40.6238: real time     40.9558

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9227000E+00  (-0.7616674E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3932357 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.581031     -0.885533 electrons x Angstroem
 Tr[quadrupol]     -1510.287279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247624 eV
 added-field ion interaction         20.598405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46096E+00    rms(broyden)= 0.46096E+00
  rms(prec ) = 0.63143E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2849
  8.7545  5.0826  2.8368  2.6806  1.7641  1.7641  2.0726  2.0726  2.1004  1.9734
  1.9734  1.7945  1.7213  1.1524  1.1524  0.3630  1.1065  1.1065  1.0465  1.0465
  0.3736  0.3736  0.0805  0.0003  0.0291  0.0291  0.5232  0.5232  0.7002  0.7002
  0.1122  0.2704  0.2704  0.4705  0.4705  0.3593  0.9082  0.9082  0.6306  0.6306
  0.7536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.69052441
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.21721389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03928672
  PAW double counting   =     10794.05966529   -10818.92438457
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.51167387
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.03470596 eV

  energy without entropy =     -238.03470596  energy(sigma->0) =     -238.03470596


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time      1.6010: real time      1.6090
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     38.5077: real time     38.8081
 BZINTS: Fermi energy:   -5.517665;  120.000000 electrons
         Band energy:-0.158216E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9729: real time      2.9904
    MIXING:  cpu time      0.2128: real time      0.2139
    --------------------------------------------
      LOOP:  cpu time     43.3021: real time     43.6291

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.9145166E+00  (-0.5159198E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5217402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247180     -0.698543 electrons x Angstroem
 Tr[quadrupol]     -1489.361203

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154088 eV
 added-field ion interaction         16.248839 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63544E-01    rms(broyden)= 0.63533E-01
  rms(prec ) = 0.79129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2556
  8.6408  4.5258  2.9875  2.6701  1.7729  1.7729  2.1205  2.1205  2.1173  2.0315
  1.8926  1.8926  1.7714  1.1815  1.1815  1.0632  1.0632  0.3342  1.0376  1.0376
  0.6665  0.6665  0.1198  0.1198  0.3956  0.3956  0.9537  0.8701  0.8701  0.0162
  0.0020  0.0431  0.4426  0.4426  0.1992  0.1992  0.6322  0.6322  0.4871  0.4871
  0.3536  0.5243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.43449356
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.43081033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08434296
  PAW double counting   =     10800.17130402   -10825.04822180
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.16038772
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12018937 eV

  energy without entropy =     -237.12018937  energy(sigma->0) =     -237.12018937


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time      1.6086: real time      1.6184
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.0152: real time     36.3098
 BZINTS: Fermi energy:   -5.543087;  120.000000 electrons
         Band energy:-0.158195E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9818: real time      3.0010
    MIXING:  cpu time      0.2173: real time      0.2191
    --------------------------------------------
      LOOP:  cpu time     40.8306: real time     41.1560

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1282485E-01  (-0.1932853E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5221315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241587     -0.695411 electrons x Angstroem
 Tr[quadrupol]     -1490.716257

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152710 eV
 added-field ion interaction         16.175977 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63565E-01    rms(broyden)= 0.63565E-01
  rms(prec ) = 0.79500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2172
  8.8002  3.2671  3.2671  2.6838  1.8018  1.8018  2.1838  2.1838  2.0933  1.8403
  1.8403  1.7335  1.4646  1.4646  1.1454  1.1454  1.0893  1.0893  0.3626  0.3626
  0.3391  0.9968  0.9968  0.6789  0.6789  0.9272  0.8333  0.2794  0.2794  0.0824
  0.0281  0.0281  0.0018  0.6103  0.6103  0.2065  0.2065  0.4914  0.4914  0.3606
  0.5548  0.5188  0.5188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.36300992
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.58238858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08160753
  PAW double counting   =     10800.21008085   -10825.08895934
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.94545454
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13301421 eV

  energy without entropy =     -237.13301421  energy(sigma->0) =     -237.13301421


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time      1.6083: real time      1.6171
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     39.6162: real time     39.9230
 BZINTS: Fermi energy:   -5.554081;  120.000000 electrons
         Band energy:-0.158152E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9671: real time      2.9845
    MIXING:  cpu time      0.2295: real time      0.2309
    --------------------------------------------
      LOOP:  cpu time     44.4289: real time     44.7632

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.6646500E-02  (-0.2311189E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5221252 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.215040     -0.680542 electrons x Angstroem
 Tr[quadrupol]     -1489.559729

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146249 eV
 added-field ion interaction         15.830108 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63833E-01    rms(broyden)= 0.63833E-01
  rms(prec ) = 0.79689E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2330
  9.0677  3.3608  3.3608  2.6423  1.9016  1.9016  2.1819  2.1819  2.0541  1.8472
  1.8472  1.7163  1.5337  1.5337  0.5785  1.1380  1.1380  1.1578  1.1578  0.3343
  0.3343  1.0281  1.0281  0.7515  0.7515  0.9866  0.9100  0.5271  0.5271  0.3931
  0.3931  0.1247  0.1247  0.0018  0.0141  0.1678  0.1678  0.5365  0.5365  0.2923
  0.3651  0.5517  0.5517  0.5500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.02360194
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.68154486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08524436
  PAW double counting   =     10800.37612915   -10825.25582068
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.51636058
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13966071 eV

  energy without entropy =     -237.13966071  energy(sigma->0) =     -237.13966071


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time      1.5868: real time      1.5960
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.8068: real time     34.0697
 BZINTS: Fermi energy:   -5.597914;  120.000000 electrons
         Band energy:-0.158097E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9817: real time      3.0026
    MIXING:  cpu time      0.2132: real time      0.2144
    --------------------------------------------
      LOOP:  cpu time     38.5959: real time     38.8902

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.7778408E-02  (-0.1431832E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5221042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.210139     -0.677797 electrons x Angstroem
 Tr[quadrupol]     -1489.912494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145071 eV
 added-field ion interaction         15.766249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64097E-01    rms(broyden)= 0.64097E-01
  rms(prec ) = 0.80082E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2837
  9.8440  3.7839  3.0237  3.0237  2.2124  2.2124  1.9773  1.9773  2.0223  1.5441
  1.5441  1.5076  1.1980  1.1980  1.3432  0.8420  0.8420  0.3768  0.3768  0.9310
  0.9310  1.0625  1.0625  0.1881  0.8844  0.8844  0.3078  0.3078  0.0091  0.0005
  0.0127  0.0888  0.5300  0.5300  0.2501  0.2501  0.5834  0.5834  0.6072  0.4920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.96092042
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.17003735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08503449
  PAW double counting   =     10799.56538538   -10824.44427152
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.97356049
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14743912 eV

  energy without entropy =     -237.14743912  energy(sigma->0) =     -237.14743912


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time      1.5852: real time      1.5937
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     37.4092: real time     37.7138
 BZINTS: Fermi energy:   -5.586470;  120.000000 electrons
         Band energy:-0.158070E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9805: real time      2.9992
    MIXING:  cpu time      0.2038: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time     42.1864: real time     42.5195

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1710108E-02  (-0.1602796E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5218184 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.206870     -0.675966 electrons x Angstroem
 Tr[quadrupol]     -1489.679871

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144289 eV
 added-field ion interaction         15.723665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64189E-01    rms(broyden)= 0.64189E-01
  rms(prec ) = 0.80171E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2931
 10.2402  3.7388  3.0516  3.0516  2.2146  2.2146  2.1121  1.8803  1.8803  1.5745
  1.5745  1.1352  1.1352  1.5068  1.3070  1.0758  1.0758  0.9301  0.9301  0.4472
  0.4472  0.3402  0.3402  1.1131  1.1131  0.8741  0.8741  0.3426  0.3426  0.0014
  0.0854  0.0230  0.0163  0.5169  0.5169  0.6536  0.6536  0.2235  0.3291  0.6458
  0.4890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.91911884
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.40856047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08597564
  PAW double counting   =     10799.16078831   -10824.03886187
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.69669962
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14914923 eV

  energy without entropy =     -237.14914923  energy(sigma->0) =     -237.14914923


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time      1.5848: real time      1.5931
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.1476: real time     35.4271
 BZINTS: Fermi energy:   -5.588216;  120.000000 electrons
         Band energy:-0.158028E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      2.9853: real time      3.0039
    MIXING:  cpu time      0.2116: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time     39.9370: real time     40.2447

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1539151E-02  (-0.5143560E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5217734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.199383     -0.671772 electrons x Angstroem
 Tr[quadrupol]     -1489.284869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142504 eV
 added-field ion interaction         15.626119 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64295E-01    rms(broyden)= 0.64295E-01
  rms(prec ) = 0.80217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3369
 10.4436  3.6872  3.6872  3.7056  2.5930  2.3558  1.9445  1.9445  1.9326  1.9326
  1.6889  1.6889  1.3364  1.3364  0.9000  0.9000  0.3620  0.3620  1.0038  1.0038
  1.1820  1.1820  0.2722  0.2722  0.0082  0.0111  0.0111  0.1079  0.2845  0.2845
  0.1824  0.9282  0.9282  0.7255  0.7255  0.4914  0.4914  0.8150  0.8150  0.6038
  0.5273  0.4909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.82335727
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.73773166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08789585
  PAW double counting   =     10798.73356394   -10823.61071586
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.27614787
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15068838 eV

  energy without entropy =     -237.15068838  energy(sigma->0) =     -237.15068838


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time      1.5858: real time      1.5953
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.9223: real time     35.2174
 BZINTS: Fermi energy:   -5.575930;  120.000000 electrons
         Band energy:-0.157991E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9738: real time      2.9913
    MIXING:  cpu time      0.2200: real time      0.2212
    --------------------------------------------
      LOOP:  cpu time     39.7095: real time     40.0328

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2896131E-02  (-0.2974160E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5218532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.200102     -0.672175 electrons x Angstroem
 Tr[quadrupol]     -1489.699567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142675 eV
 added-field ion interaction         15.635489 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64546E-01    rms(broyden)= 0.64546E-01
  rms(prec ) = 0.80516E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3552
 11.0188  3.7173  3.5744  3.5744  2.6203  1.9865  1.9865  2.3439  2.0965  2.0965
  1.8413  1.8413  1.3249  1.3249  1.2513  0.8091  0.8091  0.9816  0.9816  0.3691
  0.3691  1.1061  1.0035  1.0035  0.1424  0.1424  0.2854  0.2854  0.0001  0.0077
  0.7872  0.7872  0.8360  0.8360  0.7434  0.7434  0.1136  0.4819  0.4819  0.3479
  0.3479  0.4617  0.4104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.83255684
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.11299630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08745374
  PAW double counting   =     10798.26645585   -10823.14307712
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.91306747
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15358451 eV

  energy without entropy =     -237.15358451  energy(sigma->0) =     -237.15358451


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time      1.5851: real time      1.5941
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     36.0389: real time     36.3405
 BZINTS: Fermi energy:   -5.606145;  120.000000 electrons
         Band energy:-0.157974E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9872: real time      3.0065
    MIXING:  cpu time      0.2307: real time      0.2319
    --------------------------------------------
      LOOP:  cpu time     40.8499: real time     41.1811

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4557620E-03  (-0.1299003E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5218564 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.202808     -0.673691 electrons x Angstroem
 Tr[quadrupol]     -1489.867420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143319 eV
 added-field ion interaction         15.670742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64621E-01    rms(broyden)= 0.64621E-01
  rms(prec ) = 0.80624E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3542
 11.1757  3.7270  3.4133  3.4133  2.2965  2.2965  2.4524  2.2703  2.2703  2.0832
  1.8666  1.8666  0.3987  0.7896  0.7896  0.4152  0.4152  1.2770  1.2770  0.9966
  0.9966  1.3254  0.0619  0.9922  0.9922  1.0891  0.0004  0.0072  0.1050  0.2785
  0.2785  0.2815  0.2815  0.4862  0.4862  0.7377  0.7377  0.8866  0.8866  0.6272
  0.6272  0.7211  0.7211  0.4872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.86716583
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.32490760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08734673
  PAW double counting   =     10798.17997094   -10823.05653551
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.73617061
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15404027 eV

  energy without entropy =     -237.15404027  energy(sigma->0) =     -237.15404027


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time      1.5857: real time      1.5943
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     36.0850: real time     36.3669
 BZINTS: Fermi energy:   -5.574441;  120.000000 electrons
         Band energy:-0.157964E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9706: real time      2.9890
    MIXING:  cpu time      0.2106: real time      0.2118
    --------------------------------------------
      LOOP:  cpu time     40.8598: real time     41.1699

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7728423E-03  (-0.3895086E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5218932 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.203189     -0.673904 electrons x Angstroem
 Tr[quadrupol]     -1489.951288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143410 eV
 added-field ion interaction         15.675710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64682E-01    rms(broyden)= 0.64682E-01
  rms(prec ) = 0.80703E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4116
 10.7105  4.2061  4.2061  4.4550  2.4506  2.3838  2.3838  1.8173  1.8173  1.5768
  1.5768  1.7402  1.7402  1.1591  1.1591  0.3629  0.3629  1.1376  1.1376  0.4881
  0.4881  0.0689  0.0689  0.0051  0.0051  0.9648  0.9648  0.8460  0.8460  0.6217
  0.6217  0.4881  0.4881  0.7395  0.5969  0.5969  0.4910  0.1026  0.3122  0.2767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.87204295
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.42216538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08722146
  PAW double counting   =     10798.10826773   -10822.98481586
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.64445397
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15481312 eV

  energy without entropy =     -237.15481312  energy(sigma->0) =     -237.15481312


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time      1.5903: real time      1.5987
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.7984: real time     34.0821
 BZINTS: Fermi energy:   -5.602047;  120.000000 electrons
         Band energy:-0.157930E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9814: real time      3.0039
    MIXING:  cpu time      0.2037: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time     38.5809: real time     38.8968

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3560094E-02  (-0.6036925E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5220876 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.204206     -0.674474 electrons x Angstroem
 Tr[quadrupol]     -1490.383081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143653 eV
 added-field ion interaction         15.688962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64693E-01    rms(broyden)= 0.64693E-01
  rms(prec ) = 0.80836E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4443
 10.7663  4.9640  4.4831  4.4831  2.5831  2.5052  2.5052  1.9987  1.9987  1.8292
  1.8292  1.4991  1.4991  0.3779  0.3779  1.1379  1.1379  1.1559  1.1559  0.4748
  0.4748  0.0587  0.0587  0.0001  0.0026  0.8224  0.8224  0.9580  0.9580  0.0991
  0.4565  0.4565  0.6113  0.6113  0.7205  0.7205  0.7017  0.7017  0.5995  0.3012
  0.3203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.88505203
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.77745472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08630662
  PAW double counting   =     10797.85265135   -10822.72944228
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.30457615
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15837321 eV

  energy without entropy =     -237.15837321  energy(sigma->0) =     -237.15837321


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time      1.5928: real time      1.6030
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     35.6180: real time     35.8985
 BZINTS: Fermi energy:   -5.588049;  120.000000 electrons
         Band energy:-0.157906E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9744: real time      2.9930
    MIXING:  cpu time      0.2115: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time     40.4046: real time     40.7152

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1246942E-02  (-0.3298274E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5220924 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.209048     -0.677186 electrons x Angstroem
 Tr[quadrupol]     -1490.738579

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144810 eV
 added-field ion interaction         15.752047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64921E-01    rms(broyden)= 0.64921E-01
  rms(prec ) = 0.81123E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4229
 10.7531  4.8803  4.5054  4.5054  2.7677  2.5290  2.5290  2.1912  2.0129  2.0129
  1.5503  1.5503  1.6544  0.4980  0.4980  1.0914  1.0914  1.1865  1.1865  0.7963
  0.7963  0.1150  0.1150  0.4565  0.4565  0.2402  0.2402  0.0021  0.0265  0.0265
  0.1606  0.9010  0.9010  0.3071  0.6234  0.6234  0.7258  0.7258  0.7000  0.7000
  0.5642  0.5642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.94697954
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.08870929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08583903
  PAW double counting   =     10797.44976192   -10822.32610931
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.05647199
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15962015 eV

  energy without entropy =     -237.15962015  energy(sigma->0) =     -237.15962015


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time      1.5927: real time      1.6032
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     32.5099: real time     32.7807
 BZINTS: Fermi energy:   -5.596799;  120.000000 electrons
         Band energy:-0.157907E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9821: real time      3.0020
    MIXING:  cpu time      0.2193: real time      0.2235
    --------------------------------------------
      LOOP:  cpu time     37.3119: real time     37.6173

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.8547814E-04  (-0.3876733E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5220830 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.208993     -0.677155 electrons x Angstroem
 Tr[quadrupol]     -1490.725109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144797 eV
 added-field ion interaction         15.751323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64932E-01    rms(broyden)= 0.64932E-01
  rms(prec ) = 0.81129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3952
 10.8569  5.0927  3.9485  3.9485  2.8562  2.8562  2.6852  2.1675  2.0166  2.0166
  1.7616  1.5491  1.5491  0.5926  0.5926  1.0963  1.0963  1.1277  1.1277  0.7875
  0.7875  0.9478  0.9478  0.5430  0.5430  0.1047  0.1047  0.2410  0.2410  0.0020
  0.0227  0.0227  0.1372  0.1533  0.3287  0.6382  0.6382  0.7072  0.7072  0.7091
  0.5883  0.5883  0.5627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.94626860
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.07866369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08584830
  PAW double counting   =     10797.46334021   -10822.33969683
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.06572122
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15953467 eV

  energy without entropy =     -237.15953467  energy(sigma->0) =     -237.15953467


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time      1.5938: real time      1.6027
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     28.4931: real time     28.7153
 BZINTS: Fermi energy:   -5.607600;  120.000000 electrons
         Band energy:-0.157911E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9671: real time      2.9868
    MIXING:  cpu time      0.2243: real time      0.2255
    --------------------------------------------
      LOOP:  cpu time     33.2869: real time     33.5389

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.1058169E-02  (-0.2163673E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5220474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.208998     -0.677158 electrons x Angstroem
 Tr[quadrupol]     -1490.613894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144798 eV
 added-field ion interaction         15.751385 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64887E-01    rms(broyden)= 0.64887E-01
  rms(prec ) = 0.81061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4065
 10.8599  5.0561  3.9360  3.9360  3.1101  3.1101  2.7995  2.0555  1.9258  1.9258
  1.8296  1.6089  1.6089  0.7863  0.7863  1.1016  1.1016  1.1350  1.1350  0.1779
  0.8131  0.8131  0.5558  0.5558  0.9579  0.9579  0.0477  0.0015  0.0215  0.0215
  0.1512  0.2702  0.2702  0.7437  0.7437  0.2970  0.2970  0.5537  0.5537  0.7121
  0.7121  0.6413  0.6413  0.5663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.94632997
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.03561415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08600255
  PAW double counting   =     10797.45214977   -10822.32844878
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.10798581
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15847651 eV

  energy without entropy =     -237.15847651  energy(sigma->0) =     -237.15847651


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time      1.5975: real time      1.6057
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     30.2759: real time     30.5312
 BZINTS: Fermi energy:   -5.620095;  120.000000 electrons
         Band energy:-0.157903E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9749: real time      2.9921
    MIXING:  cpu time      0.2191: real time      0.2207
    --------------------------------------------
      LOOP:  cpu time     35.0749: real time     35.3574

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.4046757E-03  (-0.4554222E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5220540 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.210070     -0.677758 electrons x Angstroem
 Tr[quadrupol]     -1490.676338

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145055 eV
 added-field ion interaction         15.765359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64830E-01    rms(broyden)= 0.64830E-01
  rms(prec ) = 0.81008E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3653
  9.2008  5.4095  3.1892  3.1892  3.0330  3.0330  2.2998  2.2998  1.0564  1.0564
  1.8216  1.5210  1.5210  0.9495  0.9495  0.2046  1.1900  1.1900  0.8752  0.8752
  0.6147  0.6147  0.8753  0.8541  0.8541  0.7785  0.7785  0.6964  0.6964  0.0126
  0.0028  0.0236  0.2186  0.2186  0.1936  0.3856  0.3856  0.4499  0.5706  0.5238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.96004646
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.12598551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08574776
  PAW double counting   =     10797.26201485   -10822.13844432
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.03054102
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15807183 eV

  energy without entropy =     -237.15807183  energy(sigma->0) =     -237.15807183


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time      1.6025: real time      1.6104
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     31.3138: real time     31.5736
 BZINTS: Fermi energy:   -5.561826;  120.000000 electrons
         Band energy:-0.157888E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      2.9703: real time      2.9923
    MIXING:  cpu time      0.2008: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time     36.0951: real time     36.3889

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.4149629E-03  (-0.4731480E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5220383 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.207795     -0.676484 electrons x Angstroem
 Tr[quadrupol]     -1490.456345

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144510 eV
 added-field ion interaction         15.735714 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64816E-01    rms(broyden)= 0.64816E-01
  rms(prec ) = 0.80957E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3659
  9.1126  5.7520  3.2105  3.2105  3.0572  3.0572  2.3986  2.3986  2.0265  0.9688
  0.9688  1.3962  1.3962  1.4335  0.9921  0.9921  1.2308  1.2308  0.9601  0.9601
  0.1570  0.8913  0.8913  0.8893  0.0316  0.0316  0.0027  0.1851  0.1851  0.1969
  0.2494  0.5320  0.5320  0.4297  0.4297  0.5594  0.5594  0.6687  0.6687  0.6093
  0.5490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.93094676
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.24570516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08655636
  PAW double counting   =     10797.19054281   -10822.06711900
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.88196859
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15765687 eV

  energy without entropy =     -237.15765687  energy(sigma->0) =     -237.15765687


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time      1.5967: real time      1.6081
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.1074: real time     33.3761
 BZINTS: Fermi energy:   -5.572545;  120.000000 electrons
         Band energy:-0.157904E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      2.9880: real time      3.0069
    MIXING:  cpu time      0.2123: real time      0.2134
    --------------------------------------------
      LOOP:  cpu time     37.9124: real time     38.2126

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.5398184E-03  (-0.4465115E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5219677 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.206771     -0.675910 electrons x Angstroem
 Tr[quadrupol]     -1490.256801

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144265 eV
 added-field ion interaction         15.722372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64755E-01    rms(broyden)= 0.64755E-01
  rms(prec ) = 0.80878E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3844
  8.9595  5.6917  3.4830  3.4830  3.2325  3.2325  2.4027  2.4027  0.9873  0.9873
  1.8316  1.8316  1.4570  0.9113  0.9113  1.0004  1.0004  1.2821  1.2821  0.1358
  1.1100  0.9060  0.9060  0.9906  0.9906  0.0153  0.0019  0.0019  0.8652  0.2134
  0.2134  0.1961  0.5478  0.5478  0.5631  0.5631  0.3905  0.3905  0.3600  0.6080
  0.6080  0.6485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.91784926
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.07925003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08653806
  PAW double counting   =     10797.27808081   -10822.15438144
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.03504366
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15711705 eV

  energy without entropy =     -237.15711705  energy(sigma->0) =     -237.15711705


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time      1.6001: real time      1.6090
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     26.6619: real time     26.8670
 BZINTS: Fermi energy:   -5.583748;  120.000000 electrons
         Band energy:-0.157901E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9827: real time      3.0047
    MIXING:  cpu time      0.2157: real time      0.2169
    --------------------------------------------
      LOOP:  cpu time     31.4685: real time     31.7059

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.4702340E-03  (-0.1361777E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5219635 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.207455     -0.676294 electrons x Angstroem
 Tr[quadrupol]     -1490.255171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144429 eV
 added-field ion interaction         15.731290 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64727E-01    rms(broyden)= 0.64727E-01
  rms(prec ) = 0.80845E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3674
  9.1496  5.7208  3.4050  3.4050  3.2757  3.2757  2.3313  2.3313  1.8585  1.8585
  1.2592  1.2592  0.9153  0.9153  1.4465  0.9523  0.9523  1.2582  1.2582  1.0950
  0.9988  0.9988  0.8978  0.8978  0.0878  0.8879  0.0352  0.0027  0.0863  0.0863
  0.2455  0.2455  0.5371  0.5371  0.5723  0.5723  0.6808  0.1933  0.6031  0.5384
  0.3901  0.3901  0.3893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.92660435
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.11278605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08663844
  PAW double counting   =     10797.22182772   -10822.09809956
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.00992166
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15664682 eV

  energy without entropy =     -237.15664682  energy(sigma->0) =     -237.15664682


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time      1.6037: real time      1.6126
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     28.4425: real time     28.6622
 BZINTS: Fermi energy:   -5.583834;  120.000000 electrons
         Band energy:-0.157904E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9887: real time      3.0065
    MIXING:  cpu time      0.2256: real time      0.2267
    --------------------------------------------
      LOOP:  cpu time     33.2676: real time     33.5152

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.8523202E-03  (-0.2059509E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5219279 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.207341     -0.676230 electrons x Angstroem
 Tr[quadrupol]     -1490.148576

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144402 eV
 added-field ion interaction         15.729806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64678E-01    rms(broyden)= 0.64678E-01
  rms(prec ) = 0.80775E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4373
 10.5994  5.7290  4.0249  3.3898  3.3898  3.2583  2.3480  2.3480  1.8715  1.8715
  0.9322  0.9322  1.7821  1.7821  1.6194  1.0335  1.0335  0.2301  1.2941  1.2941
  0.0185  0.0185  0.0028  0.3962  0.3962  0.8856  0.8856  0.9472  0.9472  0.9513
  0.2170  0.2170  0.1822  0.5584  0.5584  0.8681  0.2903  0.5694  0.5694  0.6170
  0.6170  0.5358  0.6153  0.6153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.92514712
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.07872394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08690692
  PAW double counting   =     10797.29173402   -10822.16804953
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.04189903
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15579449 eV

  energy without entropy =     -237.15579449  energy(sigma->0) =     -237.15579449


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time      1.5993: real time      1.6088
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.5214: real time     33.8002
 BZINTS: Fermi energy:   -5.588868;  120.000000 electrons
         Band energy:-0.157888E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9634: real time      2.9812
    MIXING:  cpu time      0.2100: real time      0.2111
    --------------------------------------------
      LOOP:  cpu time     38.3019: real time     38.6092

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4039469E-02  (-0.4692192E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5221050 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.209210     -0.677277 electrons x Angstroem
 Tr[quadrupol]     -1490.722123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144849 eV
 added-field ion interaction         15.754155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64868E-01    rms(broyden)= 0.64868E-01
  rms(prec ) = 0.81073E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5160
 11.6820  5.9279  4.0633  3.7413  1.7992  1.7992  2.5213  2.5213  2.5328  1.9528
  1.9528  1.3567  1.3567  1.5512  1.5512  0.7892  0.7892  1.1283  1.1283  0.9825
  0.9825  0.0005  0.0450  0.0450  0.0776  0.0776  0.4236  0.4236  0.2297  0.7900
  0.7900  0.7447  0.7447  0.3620  0.5036  0.5036  0.8298  0.7725  0.6616  0.5053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.94904925
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.26929595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08527637
  PAW double counting   =     10796.96119959   -10821.83751089
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.87764228
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15983396 eV

  energy without entropy =     -237.15983396  energy(sigma->0) =     -237.15983396


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time      1.6048: real time      1.6131
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.2964: real time     33.5829
 BZINTS: Fermi energy:   -5.568470;  120.000000 electrons
         Band energy:-0.157848E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9751: real time      3.0023
    MIXING:  cpu time      0.2057: real time      0.2069
    --------------------------------------------
      LOOP:  cpu time     38.0893: real time     38.4127

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.8267686E-03  (-0.2132531E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5220564 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.203821     -0.674258 electrons x Angstroem
 Tr[quadrupol]     -1490.390465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143561 eV
 added-field ion interaction         15.683946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64926E-01    rms(broyden)= 0.64926E-01
  rms(prec ) = 0.81100E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5088
 11.4951  5.8728  4.2301  3.7225  1.6706  1.6706  2.6191  2.4859  2.4859  2.2793
  2.2793  1.5506  1.5506  1.5345  1.5345  0.7946  0.7946  1.1489  1.1489  0.3249
  0.3249  0.0004  0.0105  0.0564  0.0564  0.8790  0.8790  0.2283  0.5255  0.5255
  0.7672  0.7672  0.7880  0.7880  0.7830  0.7830  0.3217  0.4630  0.4630  0.6665
  0.5898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.88012808
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.60233045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08753006
  PAW double counting   =     10796.77420874   -10821.65059061
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.47869650
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.16066073 eV

  energy without entropy =     -237.16066073  energy(sigma->0) =     -237.16066073


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time      1.6120: real time      1.6213
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.5359: real time     33.8130
 BZINTS: Fermi energy:   -5.577116;  120.000000 electrons
         Band energy:-0.157845E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9603: real time      2.9777
    MIXING:  cpu time      0.2098: real time      0.2109
    --------------------------------------------
      LOOP:  cpu time     38.3258: real time     38.6306

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.2735762E-02  (-0.1455295E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5220120 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.211615     -0.678624 electrons x Angstroem
 Tr[quadrupol]     -1490.646555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145426 eV
 added-field ion interaction         15.785487 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64811E-01    rms(broyden)= 0.64811E-01
  rms(prec ) = 0.81005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5329
 11.5717  5.9498  4.2888  3.7817  2.5308  2.5308  1.6987  1.6987  2.6152  2.2677
  2.2677  1.9456  1.9456  1.4359  1.4359  1.2881  1.2881  0.7112  0.7112  1.1227
  0.4208  0.4208  0.9006  0.9006  0.9056  0.9056  0.7960  0.7960  0.0004  0.0163
  0.0431  0.1251  0.1388  0.2472  0.5640  0.5640  0.7586  0.6151  0.6151  0.4709
  0.4709  0.6205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.97980417
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.72911495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08746384
  PAW double counting   =     10796.43690927   -10821.31300206
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.44907519
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15792497 eV

  energy without entropy =     -237.15792497  energy(sigma->0) =     -237.15792497


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time      1.6185: real time      1.6267
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.1023: real time     35.3777
 BZINTS: Fermi energy:   -5.597274;  120.000000 electrons
         Band energy:-0.157855E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      2.9860: real time      3.0058
    MIXING:  cpu time      0.2198: real time      0.2211
    --------------------------------------------
      LOOP:  cpu time     39.9339: real time     40.2388

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9140759E-03  (-0.1451941E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5221814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.217323     -0.681821 electrons x Angstroem
 Tr[quadrupol]     -1491.127913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146799 eV
 added-field ion interaction         15.859854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64814E-01    rms(broyden)= 0.64814E-01
  rms(prec ) = 0.81099E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5610
 12.1266  5.8784  4.2247  3.7750  2.8680  2.8680  1.8652  1.8652  2.6148  2.3260
  2.3260  2.0831  2.0831  0.8236  0.8236  1.4700  1.4700  1.1954  1.1954  1.2210
  0.5390  0.5390  0.0004  0.0078  0.0399  0.1661  0.1661  0.9415  0.9415  0.8337
  0.8337  0.8163  0.8163  0.2330  0.8251  0.5141  0.5141  0.5293  0.5293  0.4767
  0.4767  0.6392  0.6392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.05279804
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.70262700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08543434
  PAW double counting   =     10795.98859923   -10820.86485765
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.54727595
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15883905 eV

  energy without entropy =     -237.15883905  energy(sigma->0) =     -237.15883905


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time      1.6191: real time      1.6279
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.6595: real time     34.9236
 BZINTS: Fermi energy:   -5.605661;  120.000000 electrons
         Band energy:-0.157868E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9644: real time      2.9815
    MIXING:  cpu time      0.2268: real time      0.2280
    --------------------------------------------
      LOOP:  cpu time     39.4777: real time     39.7687

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.2639060E-03  (-0.1816788E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5222482 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.219681     -0.683141 electrons x Angstroem
 Tr[quadrupol]     -1491.268343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147368 eV
 added-field ion interaction         15.890569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65029E-01    rms(broyden)= 0.65029E-01
  rms(prec ) = 0.81298E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5184
 12.5277  5.5232  4.2414  3.2224  3.2224  3.3369  1.5468  1.5468  2.5646  2.3177
  2.3177  2.0977  2.0977  1.4738  1.4738  0.8111  0.8111  0.1705  0.1705  1.2297
  1.2297  0.3735  0.3735  0.0022  0.0143  0.0143  0.1678  1.1038  0.9957  0.9957
  0.2345  0.8194  0.8194  0.6437  0.6437  0.7417  0.7417  0.8077  0.4719  0.4719
  0.5822  0.5822  0.6377  0.6377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.08294311
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.59460962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08438112
  PAW double counting   =     10795.94499089   -10820.82168554
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.68368504
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15857514 eV

  energy without entropy =     -237.15857514  energy(sigma->0) =     -237.15857514


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time      1.6225: real time      1.6313
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     33.0886: real time     33.4204
 BZINTS: Fermi energy:   -5.606073;  120.000000 electrons
         Band energy:-0.157880E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9840: real time      3.0028
    MIXING:  cpu time      0.2095: real time      0.2106
    --------------------------------------------
      LOOP:  cpu time     37.9124: real time     38.2729

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.8793666E-03  (-0.2830361E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5222415 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.219685     -0.683143 electrons x Angstroem
 Tr[quadrupol]     -1491.172488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147369 eV
 added-field ion interaction         15.890623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65048E-01    rms(broyden)= 0.65048E-01
  rms(prec ) = 0.81288E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5376
 12.7991  3.9675  3.9675  2.3653  2.3653  2.9195  2.9195  1.1437  1.1437  2.3437
  2.3437  2.0867  1.8865  1.8865  1.6661  1.2722  1.2722  1.2430  0.1196  0.1196
  0.0010  0.0175  0.0559  1.0051  1.0051  0.5171  0.5171  0.2418  0.8339  0.8339
  0.7379  0.7379  0.8158  0.8158  0.5413  0.5413  0.6345  0.6345  0.6680  0.5194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.08299651
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.47732875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08426665
  PAW double counting   =     10796.09020372   -10820.96706101
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.79986284
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15769577 eV

  energy without entropy =     -237.15769577  energy(sigma->0) =     -237.15769577


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time      1.6166: real time      1.6249
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     33.9947: real time     34.2748
 BZINTS: Fermi energy:   -5.565570;  120.000000 electrons
         Band energy:-0.157893E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      2.9677: real time      2.9885
    MIXING:  cpu time      0.2022: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time     38.7890: real time     39.0997

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.5971735E-02  (-0.6593625E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5221000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.226623     -0.687030 electrons x Angstroem
 Tr[quadrupol]     -1491.285004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149051 eV
 added-field ion interaction         15.981022 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64998E-01    rms(broyden)= 0.64998E-01
  rms(prec ) = 0.81135E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5024
 12.6010  3.9773  3.9773  2.2975  2.2975  2.8655  2.8655  1.1841  1.1841  2.2750
  2.2750  2.0035  2.0035  1.8703  1.6972  1.5076  1.0256  1.0256  0.0014  0.0248
  0.0248  0.1450  0.1450  1.1497  0.7488  0.7488  0.3611  0.3611  0.5361  0.5361
  0.4893  0.4893  1.0055  0.8746  0.8746  0.7670  0.7670  0.5634  0.6370  0.7081
  0.7081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.17171395
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.42830019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08395138
  PAW double counting   =     10795.97607079   -10820.85361778
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.93063214
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15172404 eV

  energy without entropy =     -237.15172404  energy(sigma->0) =     -237.15172404


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time      1.6151: real time      1.6253
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.6534: real time     34.9462
 BZINTS: Fermi energy:   -5.565783;  120.000000 electrons
         Band energy:-0.157893E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9853: real time      3.0033
    MIXING:  cpu time      0.2110: real time      0.2121
    --------------------------------------------
      LOOP:  cpu time     39.4719: real time     39.7941

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.7396604E-04  (-0.1869451E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5221561 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.226674     -0.687058 electrons x Angstroem
 Tr[quadrupol]     -1491.281387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149063 eV
 added-field ion interaction         15.981683 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64962E-01    rms(broyden)= 0.64962E-01
  rms(prec ) = 0.81094E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4932
 12.5278  3.9679  3.9679  2.7770  2.7770  2.8850  2.8850  2.2162  2.2162  1.1481
  1.1481  2.1539  2.1539  1.9028  1.9028  1.6013  1.2589  0.9904  0.9904  0.8573
  0.8573  0.0197  0.0011  0.0096  0.0583  0.1295  0.1295  0.5351  0.5351  0.3628
  0.3628  0.5233  0.5233  0.7197  0.7197  0.7599  0.7599  0.7950  0.7950  0.6465
  0.5718  0.5718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.17236302
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.43037138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08397888
  PAW double counting   =     10795.96783147   -10820.84538161
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.92916039
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15165007 eV

  energy without entropy =     -237.15165007  energy(sigma->0) =     -237.15165007


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time      1.6177: real time      1.6264
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.5234: real time     33.8070
 BZINTS: Fermi energy:   -5.551549;  120.000000 electrons
         Band energy:-0.157888E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9777: real time      2.9950
    MIXING:  cpu time      0.2168: real time      0.2180
    --------------------------------------------
      LOOP:  cpu time     38.3435: real time     38.6544

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2684601E-02  (-0.1357825E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5222463 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.223242     -0.685136 electrons x Angstroem
 Tr[quadrupol]     -1491.350654

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148230 eV
 added-field ion interaction         15.936963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65138E-01    rms(broyden)= 0.65138E-01
  rms(prec ) = 0.81283E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5099
 12.5012  2.9468  2.9468  4.0189  4.0189  2.9564  2.9564  2.2916  2.2916  2.2604
  1.9802  1.9626  1.9626  1.1221  1.1221  1.5844  1.1416  1.1416  1.2648  0.7862
  0.7862  0.9133  0.9133  0.1074  0.0011  0.0208  0.0208  0.2409  0.2409  0.2099
  0.4884  0.4884  0.3999  0.3999  0.6409  0.6409  0.8062  0.8062  0.8010  0.8010
  0.6859  0.6859  0.5704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.12847529
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.43641017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08367723
  PAW double counting   =     10795.97628634   -10820.85409001
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.88136331
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15433467 eV

  energy without entropy =     -237.15433467  energy(sigma->0) =     -237.15433467


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time      1.6175: real time      1.6251
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     31.3435: real time     31.5853
 BZINTS: Fermi energy:   -5.554290;  120.000000 electrons
         Band energy:-0.157888E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9887: real time      3.0073
    MIXING:  cpu time      0.2267: real time      0.2278
    --------------------------------------------
      LOOP:  cpu time     36.1840: real time     36.4534

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) : 0.3320395E-03  (-0.3350603E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5222117 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.223921     -0.685516 electrons x Angstroem
 Tr[quadrupol]     -1491.363764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148395 eV
 added-field ion interaction         15.945817 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65161E-01    rms(broyden)= 0.65161E-01
  rms(prec ) = 0.81303E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4813
 12.5542  4.1221  3.9414  2.9303  2.9303  3.0149  3.0149  2.1927  2.1927  2.2852
  1.9803  1.9803  1.9764  1.1649  1.1649  1.5275  0.8041  0.8041  1.1426  1.1426
  1.2839  0.0855  0.0855  0.0013  0.0225  0.0225  0.2004  0.2004  0.9208  0.9208
  0.4972  0.4972  0.2770  0.4058  0.4058  0.8383  0.8383  0.6543  0.6543  0.7928
  0.7928  0.6717  0.6717  0.5719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.13716456
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.44382669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08364942
  PAW double counting   =     10795.95027608   -10820.82802610
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.88232985
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15400263 eV

  energy without entropy =     -237.15400263  energy(sigma->0) =     -237.15400263


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time      1.6177: real time      1.6259
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     25.1304: real time     25.3322
 BZINTS: Fermi energy:   -5.553014;  120.000000 electrons
         Band energy:-0.157890E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9699: real time      2.9881
    MIXING:  cpu time      0.2086: real time      0.2098
    --------------------------------------------
      LOOP:  cpu time     29.9344: real time     30.1639

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.1133084E-03  (-0.3031340E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5222118 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.223628     -0.685352 electrons x Angstroem
 Tr[quadrupol]     -1491.323038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148324 eV
 added-field ion interaction         15.941999 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65178E-01    rms(broyden)= 0.65178E-01
  rms(prec ) = 0.81317E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3370
  7.6640  3.4343  2.5047  2.5047  2.7120  2.7120  2.5480  2.3759  2.3759  2.3803
  2.1572  1.0950  1.0950  1.3488  1.3488  1.3740  1.3740  1.2649  0.1301  0.3115
  0.3115  0.0035  0.0463  0.0463  1.1122  0.1918  0.6595  0.6595  0.4690  0.4690
  0.8647  0.8647  0.7820  0.7820  0.4125  0.6070  0.6070  0.6768  0.6768  0.5279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.13341770
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.42143064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08367660
  PAW double counting   =     10796.02386004   -10820.90170316
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.90102643
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15411594 eV

  energy without entropy =     -237.15411594  energy(sigma->0) =     -237.15411594


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time      1.5794: real time      1.5881
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     35.3260: real time     35.6112
 BZINTS: Fermi energy:   -5.458108;  120.000000 electrons
         Band energy:-0.157957E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9837: real time      3.0022
    MIXING:  cpu time      0.2032: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time     40.0999: real time     40.4134

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.3977245E-01  (-0.9927309E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5196233 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.244720     -0.697166 electrons x Angstroem
 Tr[quadrupol]     -1487.410055

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153481 eV
 added-field ion interaction         16.216796 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67399E-01    rms(broyden)= 0.67399E-01
  rms(prec ) = 0.82034E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3621
  8.9286  3.2856  2.3438  2.3438  2.6500  2.6500  2.5345  2.5345  2.5121  2.4796
  2.1603  1.9392  1.1257  1.1257  1.3463  1.3463  1.3926  1.3926  0.1460  0.7133
  0.7133  0.0011  0.0764  0.0764  0.1717  0.4028  0.4028  0.5677  0.5677  0.3993
  0.3993  0.3734  0.7162  0.7162  0.9210  0.8033  0.8033  0.7527  0.7527  0.6389
  0.6389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.40305746
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.00634765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10020857
  PAW double counting   =     10797.58175109   -10822.45494259
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.56716032
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11434349 eV

  energy without entropy =     -237.11434349  energy(sigma->0) =     -237.11434349


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time      1.5814: real time      1.5893
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     35.1228: real time     35.4033
 BZINTS: Fermi energy:   -5.454984;  120.000000 electrons
         Band energy:-0.157949E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9699: real time      2.9917
    MIXING:  cpu time      0.2087: real time      0.2099
    --------------------------------------------
      LOOP:  cpu time     39.8905: real time     40.2020

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3239279E-02  (-0.2800635E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5202480 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.240615     -0.694867 electrons x Angstroem
 Tr[quadrupol]     -1487.428022

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152471 eV
 added-field ion interaction         16.163315 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67189E-01    rms(broyden)= 0.67189E-01
  rms(prec ) = 0.81828E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3367
  9.0134  3.3119  2.6481  2.6481  1.9556  1.9556  2.5258  2.5258  2.5628  1.7103
  1.7103  2.4262  2.1388  2.1388  0.8697  0.8697  1.3684  1.3684  0.9612  0.9612
  0.0499  0.0499  0.0010  0.0840  0.1601  0.4256  0.4256  0.5485  0.5485  0.2492
  0.3900  0.3900  0.3499  0.9318  0.7052  0.7052  0.7965  0.7965  0.8139  0.8139
  0.6182  0.6182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.35058745
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.03784833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10038677
  PAW double counting   =     10797.72748415   -10822.60088307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.48639968
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11758277 eV

  energy without entropy =     -237.11758277  energy(sigma->0) =     -237.11758277


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time      1.5802: real time      1.5886
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     39.0898: real time     39.4578
 BZINTS: Fermi energy:   -5.458656;  120.000000 electrons
         Band energy:-0.157964E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9842: real time      3.0060
    MIXING:  cpu time      0.2203: real time      0.2216
    --------------------------------------------
      LOOP:  cpu time     43.8824: real time     44.2818

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.2759857E-02  (-0.1798253E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5199078 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.241662     -0.695453 electrons x Angstroem
 Tr[quadrupol]     -1487.106670

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152728 eV
 added-field ion interaction         16.176954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66709E-01    rms(broyden)= 0.66709E-01
  rms(prec ) = 0.81322E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3265
  8.6979  3.3065  2.7165  2.7165  2.5921  2.5921  2.5164  2.5164  2.5161  2.3737
  2.1076  2.1076  1.5915  1.5915  0.8430  0.8430  1.3664  1.3664  0.9329  0.9329
  0.0990  0.0990  0.0012  0.0636  0.4332  0.4332  0.2417  0.2417  0.1788  0.5371
  0.5371  0.3172  0.4256  0.4256  0.9251  0.7825  0.7825  0.6835  0.6835  0.8136
  0.8136  0.6474  0.6474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.36396900
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.89556259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10055688
  PAW double counting   =     10797.75301540   -10822.62640099
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.63949056
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11482291 eV

  energy without entropy =     -237.11482291  energy(sigma->0) =     -237.11482291


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time      1.5775: real time      1.5862
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.4758: real time     34.7372
 BZINTS: Fermi energy:   -5.502177;  120.000000 electrons
         Band energy:-0.157981E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      2.9611: real time      2.9780
    MIXING:  cpu time      0.2290: real time      0.2302
    --------------------------------------------
      LOOP:  cpu time     39.2514: real time     39.5396

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.7329298E-03  (-0.1108613E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5199651 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.234803     -0.691611 electrons x Angstroem
 Tr[quadrupol]     -1486.704353

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151045 eV
 added-field ion interaction         16.087592 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66572E-01    rms(broyden)= 0.66572E-01
  rms(prec ) = 0.81162E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3381
  8.6968  2.8250  2.8250  3.3103  2.6691  2.6691  2.4934  2.4934  2.4321  2.4321
  2.1073  2.0824  1.7457  1.7457  0.9074  0.9074  1.4166  1.4166  1.0444  1.0444
  0.0397  0.0028  0.0028  0.0721  0.4583  0.4583  0.1503  0.3827  0.3827  0.5733
  0.5733  0.4813  0.4813  0.3000  0.9683  0.7954  0.7954  0.6859  0.6859  0.7952
  0.7952  0.4502  0.6415  0.6415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.27628910
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.64042808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10083715
  PAW double counting   =     10798.07741645   -10822.95111631
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.80764409
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11555584 eV

  energy without entropy =     -237.11555584  energy(sigma->0) =     -237.11555584


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time      1.5752: real time      1.5837
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     33.3443: real time     33.6166
 BZINTS: Fermi energy:   -5.490686;  120.000000 electrons
         Band energy:-0.158000E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9795: real time      3.0022
    MIXING:  cpu time      0.2096: real time      0.2108
    --------------------------------------------
      LOOP:  cpu time     38.1155: real time     38.4201

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1480493E-02  (-0.9979819E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5199238 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.231664     -0.689853 electrons x Angstroem
 Tr[quadrupol]     -1486.287081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150278 eV
 added-field ion interaction         16.046686 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66378E-01    rms(broyden)= 0.66378E-01
  rms(prec ) = 0.80925E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3020
  5.4383  3.1993  3.1993  2.8248  2.8248  2.4849  2.4849  2.3515  2.3515  2.2242
  0.8857  0.8857  1.9092  1.7466  1.7466  1.1021  1.1021  1.3036  1.3036  0.0727
  0.0727  0.0003  1.0176  0.5501  0.5501  0.8748  0.8748  0.6801  0.6801  0.1763
  0.2655  0.2655  0.3289  0.4477  0.4477  0.7799  0.6615  0.6615  0.6510  0.6510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.23615116
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.40789090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10113691
  PAW double counting   =     10798.29262134   -10823.16637691
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.99880689
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11407535 eV

  energy without entropy =     -237.11407535  energy(sigma->0) =     -237.11407535


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time      1.5683: real time      1.5767
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.1044: real time     35.4070
 BZINTS: Fermi energy:   -5.284631;  120.000000 electrons
         Band energy:-0.162309E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9643: real time      2.9852
    MIXING:  cpu time      0.2055: real time      0.2069
    --------------------------------------------
      LOOP:  cpu time     39.8509: real time     40.1843

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9810186E+01  (-0.8550835E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4067021 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.854109     -0.478385 electrons x Angstroem
 Tr[quadrupol]     -1418.479689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072267 eV
 added-field ion interaction         11.127726 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30434E+01    rms(broyden)= 0.30434E+01
  rms(prec ) = 0.37287E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2710
  5.3642  3.2419  3.2419  2.9495  2.7158  2.4818  2.4818  2.3344  2.3344  2.2320
  1.9192  1.7504  1.7504  0.8920  0.8920  1.3631  1.3631  1.1110  1.1110  0.0734
  0.0734  0.0019  0.0019  0.5249  0.5249  0.8995  0.8995  0.8146  0.8146  0.7024
  0.7024  0.1652  0.2680  0.3051  0.3051  0.4419  0.4419  0.6402  0.6402  0.6708
  0.6708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.39520205
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90293.34659597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21526923
  PAW double counting   =     10843.06157042   -10867.98544781
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1623.09334890
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -246.92426104 eV

  energy without entropy =     -246.92426104  energy(sigma->0) =     -246.92426104


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time      1.5690: real time      1.5803
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.3529: real time     35.6329
 BZINTS: Fermi energy:   -5.344065;  120.000000 electrons
         Band energy:-0.161630E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      2.9839: real time      3.0021
    MIXING:  cpu time      0.2107: real time      0.2118
    --------------------------------------------
      LOOP:  cpu time     40.1247: real time     40.4353

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2468198E+01  (-0.1393936E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4193965 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866853     -0.485523 electrons x Angstroem
 Tr[quadrupol]     -1424.828489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074439 eV
 added-field ion interaction         11.293770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27051E+01    rms(broyden)= 0.27051E+01
  rms(prec ) = 0.33022E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2369
  5.3479  3.2044  3.2044  2.8860  2.7430  2.4926  2.4926  2.3359  2.3359  2.2283
  1.9206  1.7505  1.7505  0.8959  0.8959  1.3589  1.3589  1.0962  1.0962  0.0755
  0.0755  0.0036  0.0036  0.0015  0.5175  0.5175  0.8928  0.8928  0.8045  0.8045
  0.7238  0.7238  0.1661  0.2951  0.2951  0.2905  0.4153  0.4153  0.6735  0.6735
  0.6478  0.6478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.55907379
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90297.83791917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21333662
  PAW double counting   =     10839.62335784   -10864.54731783
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1616.29568425
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -244.45606305 eV

  energy without entropy =     -244.45606305  energy(sigma->0) =     -244.45606305


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time      1.5703: real time      1.5782
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     38.7580: real time     39.0593
 BZINTS: Fermi energy:   -5.328668;  120.000000 electrons
         Band energy:-0.161389E+04;  BLOECHL correction:   -0.002361
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      3.0049: real time      3.0226
    MIXING:  cpu time      0.2200: real time      0.2212
    --------------------------------------------
      LOOP:  cpu time     43.5675: real time     43.8956

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.8028276E+00  (-0.1441813E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4147047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.891750     -0.499468 electrons x Angstroem
 Tr[quadrupol]     -1427.593847

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078777 eV
 added-field ion interaction         11.618136 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26608E+01    rms(broyden)= 0.26608E+01
  rms(prec ) = 0.32510E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2073
  5.3627  3.1923  3.1923  2.7662  2.7662  2.6449  2.4306  2.3306  2.3306  2.2145
  0.9100  0.9100  1.8552  1.8552  1.7083  1.3452  1.3452  1.0937  1.0937  0.0742
  0.0742  0.0241  0.0037  0.0037  0.0095  0.5151  0.5151  0.8891  0.8891  0.8044
  0.8044  0.7198  0.7198  0.1634  0.2873  0.2873  0.4103  0.4103  0.3168  0.6607
  0.6607  0.6610  0.6610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.87910167
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90299.75444705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21204370
  PAW double counting   =     10839.00852067   -10863.93295630
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1613.89458810
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -243.65323546 eV

  energy without entropy =     -243.65323546  energy(sigma->0) =     -243.65323546


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time      1.5701: real time      1.5782
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.2305: real time     36.5232
 BZINTS: Fermi energy:   -5.356744;  120.000000 electrons
         Band energy:-0.161131E+04;  BLOECHL correction:   -0.011109
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0123: real time      3.0311
    MIXING:  cpu time      0.2259: real time      0.2271
    --------------------------------------------
      LOOP:  cpu time     41.0518: real time     41.3725

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1051369E+01  ( 0.1703648E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3968483 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.889428     -0.498167 electrons x Angstroem
 Tr[quadrupol]     -1429.887594

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078367 eV
 added-field ion interaction         11.587885 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24431E+01    rms(broyden)= 0.24431E+01
  rms(prec ) = 0.29687E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1789
  5.3669  3.2320  3.2320  2.7954  2.7087  2.6134  2.3121  2.3121  2.3843  2.2693
  1.8651  1.8651  1.6898  0.9419  0.9419  1.3453  1.3453  1.0706  1.0706  0.9504
  0.8156  0.8156  0.5183  0.5183  0.8221  0.7023  0.7023  0.6742  0.6742  0.6286
  0.6286  0.3981  0.3981  0.3299  0.2822  0.2822  0.1638  0.0718  0.0718  0.0235
  0.0235  0.0069  0.0069  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.84926066
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90301.24922476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20480861
  PAW double counting   =     10836.66963451   -10861.59189023
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1611.31354486
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -242.60186612 eV

  energy without entropy =     -242.60186612  energy(sigma->0) =     -242.60186612


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




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time      1.5702: real time      1.5786
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     36.4449: real time     36.8184
 BZINTS: Fermi energy:   -5.355737;  120.000000 electrons
         Band energy:-0.161134E+04;  BLOECHL correction:   -0.011010
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0048: real time      3.0265
    MIXING:  cpu time      0.2100: real time      0.2113
    --------------------------------------------
      LOOP:  cpu time     41.2430: real time     41.6480

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.4821737E-01  (-0.1735764E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3965905 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.892154     -0.499694 electrons x Angstroem
 Tr[quadrupol]     -1429.926937

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.078848 eV
 added-field ion interaction         11.623396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24529E+01    rms(broyden)= 0.24529E+01
  rms(prec ) = 0.29820E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1568
  3.6376  3.6376  3.7853  3.0028  2.7872  2.5915  2.3426  2.3426  2.2612  2.1315
  1.7545  1.7545  1.1225  1.1225  1.1693  1.1693  0.6369  0.6369  0.9050  0.9050
  0.8952  0.5082  0.5082  0.6677  0.6677  0.6179  0.5218  0.5218  0.3638  0.3638
  0.2764  0.2764  0.1480  0.1480  0.0267  0.0267  0.0266  0.0013  0.0043  0.0043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.88429103
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90301.30203757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20416846
  PAW double counting   =     10836.43294021   -10861.35491139
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1611.34362417
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -242.65008349 eV

  energy without entropy =     -242.65008349  energy(sigma->0) =     -242.65008349


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




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time      1.5717: real time      1.5814
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     36.5104: real time     36.8142
 BZINTS: Fermi energy:   -5.324454;  120.000000 electrons
         Band energy:-0.160643E+04;  BLOECHL correction:   -0.020084
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0322: real time      3.0502
    MIXING:  cpu time      0.2043: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time     41.3332: real time     41.6659

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1391534E+01  (-0.5694010E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4025836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.005731     -0.563308 electrons x Angstroem
 Tr[quadrupol]     -1436.042345

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100202 eV
 added-field ion interaction         13.103127 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22894E+01    rms(broyden)= 0.22894E+01
  rms(prec ) = 0.27345E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1332
  3.6394  3.6394  3.9628  3.0113  2.8233  2.4904  2.3370  2.3370  2.1790  2.1790
  1.7577  1.7577  1.1935  1.1935  1.1155  1.1155  0.7074  0.7074  0.8439  0.8439
  0.8619  0.6325  0.6508  0.6508  0.6004  0.6004  0.4665  0.4665  0.3645  0.3645
  0.1617  0.1617  0.2654  0.2654  0.0315  0.0265  0.0265  0.0152  0.0060  0.0060
  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.34266858
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90306.28148559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17429847
  PAW double counting   =     10821.47163278   -10846.36713288
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1606.42762053
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.25854921 eV

  energy without entropy =     -241.25854921  energy(sigma->0) =     -241.25854921


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




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time      1.5710: real time      1.5804
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     35.8203: real time     36.1065
 BZINTS: Fermi energy:   -5.257413;  120.000000 electrons
         Band energy:-0.160328E+04;  BLOECHL correction:   -0.010529
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0076: real time      3.0258
    MIXING:  cpu time      0.2108: real time      0.2120
    --------------------------------------------
      LOOP:  cpu time     40.6229: real time     40.9378

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.6070047E+00  (-0.9333203E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4056482 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.988319     -0.553556 electrons x Angstroem
 Tr[quadrupol]     -1437.284525

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096762 eV
 added-field ion interaction         12.876275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22768E+01    rms(broyden)= 0.22768E+01
  rms(prec ) = 0.27081E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1227
  4.4555  3.6906  3.6906  3.0678  2.8115  2.4458  2.3665  2.2958  2.2088  2.2088
  1.7581  1.7581  1.2295  1.2295  1.1356  1.1356  0.6552  0.6552  0.8894  0.7218
  0.7218  0.6994  0.6994  0.6522  0.5939  0.5939  0.4642  0.4642  0.3709  0.3709
  0.2255  0.2255  0.2763  0.2207  0.0392  0.0392  0.0280  0.0178  0.0178  0.0104
  0.0021  0.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.11925584
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90308.60999181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18045675
  PAW double counting   =     10818.35298682   -10843.24743101
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1603.27591108
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.65154455 eV

  energy without entropy =     -240.65154455  energy(sigma->0) =     -240.65154455


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




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time      1.5736: real time      1.5826
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.0931: real time     35.3803
 BZINTS: Fermi energy:   -5.326998;  120.000000 electrons
         Band energy:-0.160455E+04;  BLOECHL correction:   -0.015742
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      3.0247: real time      3.0419
    MIXING:  cpu time      0.2184: real time      0.2202
    --------------------------------------------
      LOOP:  cpu time     39.9231: real time     40.2383

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1121492E+01  (-0.3097457E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3941918 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.081745     -0.605884 electrons x Angstroem
 Tr[quadrupol]     -1437.644200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.115921 eV
 added-field ion interaction         14.093478 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23323E+01    rms(broyden)= 0.23323E+01
  rms(prec ) = 0.27866E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0949
  4.3728  3.7025  3.7025  3.1092  2.5529  2.5529  2.3390  2.2229  2.0680  2.0680
  1.8280  1.8280  1.1756  1.1756  1.1800  1.1800  0.6966  0.6966  0.8511  0.8511
  0.7185  0.7185  0.6460  0.6460  0.6508  0.6508  0.4784  0.4784  0.3582  0.3582
  0.2061  0.2061  0.2900  0.1463  0.1463  0.0662  0.0662  0.0411  0.0164  0.0018
  0.0110  0.0110  0.0147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.31729970
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90309.66842277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18163567
  PAW double counting   =     10813.18265008   -10838.06985974
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1604.54542938
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.77303649 eV

  energy without entropy =     -241.77303649  energy(sigma->0) =     -241.77303649


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




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time      1.5752: real time      1.5832
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     35.9985: real time     36.2763
 BZINTS: Fermi energy:   -5.296768;  120.000000 electrons
         Band energy:-0.160345E+04;  BLOECHL correction:   -0.007695
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      3.0017: real time      3.0209
    MIXING:  cpu time      0.2279: real time      0.2291
    --------------------------------------------
      LOOP:  cpu time     40.8164: real time     41.1228

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7287460E+00  (-0.8983319E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3920081 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.128492     -0.632066 electrons x Angstroem
 Tr[quadrupol]     -1442.233867

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126156 eV
 added-field ion interaction         14.702519 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22443E+01    rms(broyden)= 0.22443E+01
  rms(prec ) = 0.26825E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0811
  4.4760  3.8010  3.8010  3.0273  2.6635  2.6635  2.3386  2.1565  2.1565  1.9108
  1.8817  1.8817  1.1762  1.1762  1.1469  1.1469  0.6263  0.6263  0.9630  0.7918
  0.7918  0.6780  0.6510  0.6510  0.6328  0.6328  0.5040  0.5040  0.2396  0.2396
  0.3724  0.3724  0.1293  0.2637  0.1491  0.1491  0.0467  0.0467  0.0474  0.0205
  0.0187  0.0063  0.0063  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.91610590
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90310.61526991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16459822
  PAW double counting   =     10813.02503333   -10837.91003279
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1603.45381514
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.04429045 eV

  energy without entropy =     -241.04429045  energy(sigma->0) =     -241.04429045


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




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time      1.5737: real time      1.5821
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.3258: real time     35.5965
 BZINTS: Fermi energy:   -5.261657;  120.000000 electrons
         Band energy:-0.160505E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9794: real time      2.9976
    MIXING:  cpu time      0.2088: real time      0.2100
    --------------------------------------------
      LOOP:  cpu time     40.0958: real time     40.3944

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.7603428E+00  (-0.9371939E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3962798 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.082169     -0.606121 electrons x Angstroem
 Tr[quadrupol]     -1442.260402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116012 eV
 added-field ion interaction         14.099002 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22592E+01    rms(broyden)= 0.22592E+01
  rms(prec ) = 0.26910E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0229
  3.3051  3.3051  3.5243  2.6746  2.5243  2.5243  2.4101  2.1576  1.9845  1.9845
  1.8540  1.1975  1.1975  0.9305  0.9125  0.9125  0.8391  0.8391  0.4810  0.4810
  0.5891  0.5891  0.6826  0.5992  0.2786  0.2786  0.5128  0.4370  0.3349  0.1031
  0.1031  0.0847  0.0726  0.0568  0.0486  0.0486  0.0228  0.0228  0.0104  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.32273301
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90307.65072417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15114758
  PAW double counting   =     10815.87905416   -10840.76810742
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1605.04714078
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.28394767 eV

  energy without entropy =     -240.28394767  energy(sigma->0) =     -240.28394767


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




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time      1.6018: real time      1.6102
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     37.7869: real time     38.0760
 BZINTS: Fermi energy:   -5.402432;  120.000000 electrons
         Band energy:-0.160705E+04;  BLOECHL correction:   -0.019984
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0598: real time      3.0780
    MIXING:  cpu time      0.2033: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time     42.6649: real time     42.9821

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.5362069E+01  (-0.2993814E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.1416880 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.627895     -0.911781 electrons x Angstroem
 Tr[quadrupol]     -1463.584109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.262521 eV
 added-field ion interaction         21.208969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29881E+01    rms(broyden)= 0.29881E+01
  rms(prec ) = 0.37428E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0336
  4.4084  3.6257  3.6257  2.7696  2.4408  2.4408  2.3810  2.2510  1.9925  1.9925
  1.8019  1.2133  1.2133  0.9333  0.8712  0.8712  0.7942  0.7942  0.4890  0.4890
  0.7460  0.6057  0.6057  0.6044  0.5105  0.2816  0.2816  0.4453  0.3262  0.0717
  0.0811  0.0811  0.0853  0.0853  0.0425  0.0425  0.0286  0.0286  0.0196  0.0036
  0.0036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.28619086
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90317.97557682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13272339
  PAW double counting   =     10798.80391565   -10823.66764281
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1607.05471670
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -245.64601650 eV

  energy without entropy =     -245.64601650  energy(sigma->0) =     -245.64601650


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




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time      1.5822: real time      1.5914
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     37.6576: real time     37.9784
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.302487;  119.963058 electrons
         Band energy:-0.160957E+04;  BLOECHL correction:   -0.006631
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      3.0422: real time      3.0647
    MIXING:  cpu time      0.2098: real time      0.2112
    --------------------------------------------
      LOOP:  cpu time     42.5029: real time     42.8568

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2501894E+01  (-0.2243946E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3887360 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.267269     -0.709795 electrons x Angstroem
 Tr[quadrupol]     -1445.430886

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159092 eV
 added-field ion interaction         16.510569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25513E+01    rms(broyden)= 0.25513E+01
  rms(prec ) = 0.31210E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0007
  3.7400  3.7400  3.8364  2.8100  2.4838  2.3441  2.2458  2.2458  2.1207  1.9917
  1.4266  1.2515  1.2515  0.9401  0.8817  0.8817  0.7547  0.7547  0.7362  0.7362
  0.7062  0.4481  0.4481  0.5633  0.5633  0.4257  0.2724  0.2724  0.3261  0.2077
  0.1314  0.1026  0.1026  0.0600  0.0600  0.0600  0.0326  0.0233  0.0233  0.0175
  0.0039  0.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.69121957
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90308.17368692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14770766
  PAW double counting   =     10810.28888035   -10835.16470929
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1609.76262431
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -243.14412299 eV

  energy without entropy =     -243.14412299  energy(sigma->0) =     -243.14412299


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




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time      1.6056: real time      1.6152
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.4289: real time     34.7008
 BZINTS: Fermi energy:   -5.394837;  120.000000 electrons
         Band energy:-0.162344E+04;  BLOECHL correction:   -0.009602
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      3.0174: real time      3.0352
    MIXING:  cpu time      0.2181: real time      0.2199
    --------------------------------------------
      LOOP:  cpu time     39.2827: real time     39.5839

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2309966E+00  (-0.1879798E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3050658 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.475625     -0.826495 electrons x Angstroem
 Tr[quadrupol]     -1467.042665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.215707 eV
 added-field ion interaction         19.225124 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28768E+01    rms(broyden)= 0.28768E+01
  rms(prec ) = 0.35323E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9802
  3.7753  3.7753  3.8442  2.7495  2.4463  2.4463  2.0717  2.0717  2.0941  2.0941
  1.3548  1.2119  1.2119  1.0198  0.8505  0.8505  0.6895  0.6895  0.8683  0.7687
  0.7687  0.4384  0.4384  0.3109  0.5600  0.5600  0.4396  0.2695  0.2695  0.3188
  0.1823  0.1823  0.1994  0.0699  0.0699  0.0485  0.0485  0.0222  0.0179  0.0179
  0.0041  0.0041  0.0226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.34916031
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90297.27283011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02941725
  PAW double counting   =     10820.96561217   -10845.83573861
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1623.43983055
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -243.37511960 eV

  energy without entropy =     -243.37511960  energy(sigma->0) =     -243.37511960


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




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time      1.5904: real time      1.5987
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     37.7811: real time     38.0763
 BZINTS: Fermi energy:   -5.403773;  120.000000 electrons
         Band energy:-0.162475E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      2.9827: real time      3.0013
    MIXING:  cpu time      0.2287: real time      0.2307
    --------------------------------------------
      LOOP:  cpu time     42.5910: real time     42.9150

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.9608521E+00  (-0.2479477E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3757901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.393058     -0.780250 electrons x Angstroem
 Tr[quadrupol]     -1462.564743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192243 eV
 added-field ion interaction         18.149411 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25788E+01    rms(broyden)= 0.25788E+01
  rms(prec ) = 0.31647E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9572
  3.7392  3.7392  3.8761  2.7291  2.4292  2.4292  2.0688  2.0688  2.0979  2.0979
  1.2726  1.2726  1.2930  0.3979  0.9939  0.8531  0.8531  0.6870  0.6870  0.8372
  0.8372  0.4378  0.4378  0.7150  0.5751  0.5751  0.4251  0.2723  0.2723  0.3151
  0.2071  0.1342  0.1342  0.0804  0.0804  0.0582  0.0208  0.0335  0.0246  0.0246
  0.0189  0.0072  0.0072  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.29691080
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90293.94451547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03427601
  PAW double counting   =     10827.40178085   -10852.27867839
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1624.75313123
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -242.41426749 eV

  energy without entropy =     -242.41426749  energy(sigma->0) =     -242.41426749


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




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time      1.6125: real time      1.6209
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.7519: real time     36.0381
 BZINTS: Fermi energy:   -5.418716;  120.000000 electrons
         Band energy:-0.163124E+04;  BLOECHL correction:   -0.029964
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      3.0412: real time      3.0601
    MIXING:  cpu time      0.2100: real time      0.2111
    --------------------------------------------
      LOOP:  cpu time     40.6292: real time     40.9439

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4962899E+01  (-0.8881196E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.2357275 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.549358     -0.867793 electrons x Angstroem
 Tr[quadrupol]     -1463.433371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237802 eV
 added-field ion interaction         20.185757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33019E+01    rms(broyden)= 0.33019E+01
  rms(prec ) = 0.41010E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8944
  3.8938  3.8938  2.5322  2.4028  2.4028  2.2707  2.2707  1.8721  1.8721  1.6347
  1.3164  1.3164  0.9977  0.9977  0.4799  0.4799  0.6359  0.6359  0.5423  0.5423
  0.3051  0.3051  0.4327  0.4327  0.2921  0.1867  0.1867  0.0979  0.0979  0.0917
  0.0917  0.0448  0.0448  0.0432  0.0432  0.0475  0.0201  0.0141  0.0042  0.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.28769832
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90294.42588276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03646493
  PAW double counting   =     10821.14845107   -10846.01650497
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1631.23648335
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -247.37716683 eV

  energy without entropy =     -247.37716683  energy(sigma->0) =     -247.37716683


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




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time      1.6015: real time      1.6106
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     33.7763: real time     34.0406
 BZINTS: Fermi energy:   -5.401223;  120.000000 electrons
         Band energy:-0.161134E+04;  BLOECHL correction:   -0.027703
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0878: real time      3.1068
    MIXING:  cpu time      0.2029: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time     38.6815: real time     38.9748

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.5335104E+01  (-0.1429411E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.2394418 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.622809     -0.908932 electrons x Angstroem
 Tr[quadrupol]     -1494.374117

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260883 eV
 added-field ion interaction         21.142710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21188E+01    rms(broyden)= 0.21188E+01
  rms(prec ) = 0.25833E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8815
  3.8799  3.8799  2.5515  2.3473  2.3473  2.2548  2.2548  2.2238  1.6488  1.6488
  1.3207  1.3207  1.0391  1.0391  0.4970  0.4970  0.3997  0.3997  0.6325  0.6325
  0.5455  0.5455  0.4318  0.4318  0.2901  0.1893  0.1893  0.1157  0.1023  0.1023
  0.0804  0.0475  0.0475  0.0482  0.0482  0.0485  0.0242  0.0206  0.0154  0.0012
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.22156930
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90309.92583538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.01938065
  PAW double counting   =     10799.02041124   -10823.87029329
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1611.33638555
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -242.04206309 eV

  energy without entropy =     -242.04206309  energy(sigma->0) =     -242.04206309


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




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time      1.5927: real time      1.6013
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.4034: real time     34.6967
 BZINTS: Fermi energy:   -5.400388;  120.000000 electrons
         Band energy:-0.161196E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      2.9635: real time      2.9815
    MIXING:  cpu time      0.2102: real time      0.2114
    --------------------------------------------
      LOOP:  cpu time     39.1786: real time     39.4997

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.7672713E+00  (-0.5053222E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3127051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.482020     -0.830077 electrons x Angstroem
 Tr[quadrupol]     -1480.242655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217581 eV
 added-field ion interaction         19.308452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25569E+01    rms(broyden)= 0.25569E+01
  rms(prec ) = 0.31250E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8698
  3.9108  3.9108  2.5106  2.2687  2.2687  2.2495  2.2495  2.2237  1.6736  1.6736
  1.3400  1.3400  1.0404  1.0404  0.4776  0.4776  0.5082  0.5082  0.6320  0.6320
  0.5613  0.5613  0.4294  0.4294  0.2924  0.1593  0.1817  0.1817  0.1506  0.1506
  0.1394  0.0885  0.0435  0.0435  0.0557  0.0372  0.0372  0.0201  0.0207  0.0046
  0.0046  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.43061458
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90308.30688792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05871214
  PAW double counting   =     10803.24788724   -10828.10598878
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1611.96276156
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -242.80933435 eV

  energy without entropy =     -242.80933435  energy(sigma->0) =     -242.80933435


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




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time      1.5874: real time      1.5963
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     37.9624: real time     38.2918
 BZINTS: Fermi energy:   -5.351216;  120.000000 electrons
         Band energy:-0.161149E+04;  BLOECHL correction:   -0.011324
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0338: real time      3.0555
    MIXING:  cpu time      0.2183: real time      0.2194
    --------------------------------------------
      LOOP:  cpu time     42.8147: real time     43.1760

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.2126464E+01  (-0.2436791E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3819902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.378103     -0.771873 electrons x Angstroem
 Tr[quadrupol]     -1479.068725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188137 eV
 added-field ion interaction         17.954574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22373E+01    rms(broyden)= 0.22373E+01
  rms(prec ) = 0.26900E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8678
  3.6200  3.6200  3.1738  2.3610  2.3610  2.2887  2.2887  2.1394  1.7232  1.7232
  1.3247  1.3247  0.9514  0.9514  0.8308  0.5881  0.5881  0.4696  0.4696  0.3028
  0.5567  0.5567  0.5404  0.4736  0.4736  0.2828  0.2032  0.2032  0.1277  0.1543
  0.1298  0.1298  0.1039  0.0611  0.0424  0.0424  0.0374  0.0374  0.0204  0.0207
  0.0131  0.0022  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.10617963
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90305.31288887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.04932243
  PAW double counting   =     10807.88462392   -10832.75025722
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1611.48894065
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -240.68287082 eV

  energy without entropy =     -240.68287082  energy(sigma->0) =     -240.68287082


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




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time      1.6012: real time      1.6094
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     33.5529: real time     33.8107
 BZINTS: Fermi energy:   -5.591993;  120.000000 electrons
         Band energy:-0.161786E+04;  BLOECHL correction:   -0.089483
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      3.0607: real time      3.0783
    MIXING:  cpu time      0.2281: real time      0.2294
    --------------------------------------------
      LOOP:  cpu time     38.4555: real time     38.7405

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.1162803E+02  (-0.2042317E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.0595190 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.742681     -0.976072 electrons x Angstroem
 Tr[quadrupol]     -1482.065753

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.300848 eV
 added-field ion interaction         22.704456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34316E+01    rms(broyden)= 0.34316E+01
  rms(prec ) = 0.43426E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8565
  3.6766  3.6766  3.4232  2.3061  2.3061  2.3325  2.3325  2.1010  1.7226  1.7226
  1.3079  1.3079  0.9425  0.9425  0.8282  0.5946  0.5946  0.4599  0.4599  0.3677
  0.5614  0.5614  0.5009  0.5009  0.4936  0.2974  0.1857  0.1857  0.1393  0.1207
  0.1207  0.1287  0.0980  0.0980  0.0599  0.0599  0.0441  0.0441  0.0338  0.0047
  0.0010  0.0097  0.0167  0.0155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.74335099
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90315.25937480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08021581
  PAW double counting   =     10786.37870681   -10811.22229144
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1617.86059623
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -252.31089890 eV

  energy without entropy =     -252.31089890  energy(sigma->0) =     -252.31089890


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




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time      1.5960: real time      1.6041
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     38.0249: real time     38.3262
 BZINTS: Fermi energy:   -5.622166;  120.000000 electrons
         Band energy:-0.161553E+04;  BLOECHL correction:   -0.086661
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0840: real time      3.1034
    MIXING:  cpu time      0.2090: real time      0.2102
    --------------------------------------------
      LOOP:  cpu time     42.9267: real time     43.2570

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.9437712E+00  (-0.4252905E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.0410069 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.757067     -0.984130 electrons x Angstroem
 Tr[quadrupol]     -1482.829089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.305836 eV
 added-field ion interaction         22.891892 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34165E+01    rms(broyden)= 0.34165E+01
  rms(prec ) = 0.43355E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  3.5098  2.9367  2.9367  2.4258  2.4258  2.4335  2.2166  1.6553  1.6553  1.2338
  1.2338  0.5078  0.5078  0.3915  0.3915  0.7125  0.7125  0.5303  0.5303  0.5606
  0.5606  0.4938  0.2259  0.1980  0.1980  0.1197  0.1197  0.0986  0.0986  0.0365
  0.0466  0.0415  0.0415  0.0241  0.0170  0.0170  0.0177  0.0138  0.0029  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.92579845
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90318.73323122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09257854
  PAW double counting   =     10778.43032243   -10803.26566051
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1615.53356777
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -253.25467014 eV

  energy without entropy =     -253.25467014  energy(sigma->0) =     -253.25467014


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




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time      1.5993: real time      1.6079
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.2151: real time     34.4858
 BZINTS: Fermi energy:   -5.365251;  120.000000 electrons
         Band energy:-0.160970E+04;  BLOECHL correction:   -0.001280
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      2.9954: real time      3.0125
    MIXING:  cpu time      0.2037: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time     39.0270: real time     39.3244

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.9505392E+01  (-0.1423586E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3019531 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.512820     -0.847328 electrons x Angstroem
 Tr[quadrupol]     -1481.153108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226718 eV
 added-field ion interaction         19.709728 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26279E+01    rms(broyden)= 0.26279E+01
  rms(prec ) = 0.32135E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  3.2390  3.2390  2.7011  2.5121  2.5121  2.4007  2.1030  1.6750  1.6750  1.2505
  1.2505  0.5914  0.5914  0.5009  0.5009  0.7073  0.7073  0.5262  0.5262  0.5731
  0.5731  0.4894  0.2485  0.1808  0.1808  0.1858  0.1858  0.1044  0.1044  0.0667
  0.0535  0.0474  0.0474  0.0399  0.0399  0.0177  0.0186  0.0076  0.0076  0.0077
  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.82275231
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90311.92447332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07744480
  PAW double counting   =     10800.11031622   -10824.96844190
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1609.69596654
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -243.74927849 eV

  energy without entropy =     -243.74927849  energy(sigma->0) =     -243.74927849


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




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time      1.5990: real time      1.6076
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.5513: real time     35.8431
 BZINTS: Fermi energy:   -5.769049;  120.000000 electrons
         Band energy:-0.162857E+04;  BLOECHL correction:   -0.069667
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      3.0706: real time      3.0929
    MIXING:  cpu time      0.2109: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time     40.4439: real time     40.7683

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1187899E+02  (-0.2136560E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.0373410 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.866077     -1.045186 electrons x Angstroem
 Tr[quadrupol]     -1492.666933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.344961 eV
 added-field ion interaction         24.312116 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34180E+01    rms(broyden)= 0.34180E+01
  rms(prec ) = 0.43432E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  3.1737  3.1737  2.6997  2.5380  2.5380  2.3781  2.1062  1.6735  1.6735  1.2599
  1.2599  0.6293  0.6293  0.5038  0.5038  0.7021  0.7021  0.5934  0.5934  0.5108
  0.5108  0.4989  0.3281  0.1673  0.1814  0.1814  0.1753  0.1753  0.1277  0.1277
  0.0681  0.0681  0.0481  0.0481  0.0306  0.0306  0.0207  0.0190  0.0082  0.0082
  0.0054  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        54.30689731
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90309.41524089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.04900858
  PAW double counting   =     10788.48508990   -10813.31307858
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1628.57003897
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -255.62827269 eV

  energy without entropy =     -255.62827269  energy(sigma->0) =     -255.62827269


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




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time      1.5974: real time      1.6090
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     40.4546: real time     40.7913
 BZINTS: Fermi energy:   -5.791221;  120.000000 electrons
         Band energy:-0.162913E+04;  BLOECHL correction:   -0.066907
       DOS:  cpu time      0.0076: real time      0.0077
    CHARGE:  cpu time      3.0660: real time      3.0834
    MIXING:  cpu time      0.2197: real time      0.2208
    --------------------------------------------
      LOOP:  cpu time     45.3503: real time     45.7171

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.3934914E+00  (-0.6087785E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.0321295 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.877575     -1.051627 electrons x Angstroem
 Tr[quadrupol]     -1493.257062

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.349226 eV
 added-field ion interaction         24.461921 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34113E+01    rms(broyden)= 0.34113E+01
  rms(prec ) = 0.43379E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7638
  3.1769  3.1769  2.6844  2.5379  2.5379  2.3891  2.0738  1.6892  1.6892  1.2535
  1.2535  0.6437  0.6437  0.5088  0.5088  0.7042  0.7042  0.6035  0.6035  0.4929
  0.4929  0.4989  0.3535  0.2158  0.2158  0.1689  0.1682  0.1682  0.1283  0.1283
  0.0830  0.0668  0.0636  0.0636  0.0323  0.0323  0.0142  0.0198  0.0198  0.0037
  0.0037  0.0162  0.0106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        54.45243764
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90309.39923561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.04846305
  PAW double counting   =     10787.93448600   -10812.76127419
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1629.12573097
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -256.02176413 eV

  energy without entropy =     -256.02176413  energy(sigma->0) =     -256.02176413


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




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time      1.5908: real time      1.6103
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     35.3286: real time     35.6350
 BZINTS: Fermi energy:   -5.757669;  120.000000 electrons
         Band energy:-0.162823E+04;  BLOECHL correction:   -0.074718
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      3.0815: real time      3.1017
    MIXING:  cpu time      0.2260: real time      0.2272
    --------------------------------------------
      LOOP:  cpu time     40.2394: real time     40.5869

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.7346059E+00  (-0.1677053E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.0392109 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.854425     -1.038660 electrons x Angstroem
 Tr[quadrupol]     -1491.332661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.340667 eV
 added-field ion interaction         24.160312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34258E+01    rms(broyden)= 0.34258E+01
  rms(prec ) = 0.43536E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7500
  3.2180  3.2180  2.6417  2.5383  2.5383  2.3825  2.0528  1.6982  1.6982  1.2623
  1.2623  0.6419  0.6419  0.5073  0.5073  0.7018  0.7018  0.6066  0.6066  0.4951
  0.4951  0.4995  0.3500  0.2265  0.2265  0.1756  0.1662  0.1662  0.1378  0.1378
  0.0751  0.0689  0.0662  0.0608  0.0608  0.0364  0.0364  0.0194  0.0187  0.0187
  0.0148  0.0148  0.0024  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        54.15938786
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90309.27403302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05492485
  PAW double counting   =     10789.79318424   -10814.62348059
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1628.22623150
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -255.28715822 eV

  energy without entropy =     -255.28715822  energy(sigma->0) =     -255.28715822


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




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time      1.5956: real time      1.6051
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.4970: real time     36.7734
 BZINTS: Fermi energy:   -5.768881;  120.000000 electrons
         Band energy:-0.162861E+04;  BLOECHL correction:   -0.070664
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      3.0653: real time      3.0831
    MIXING:  cpu time      0.2131: real time      0.2142
    --------------------------------------------
      LOOP:  cpu time     41.3845: real time     41.6895

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2601432E+00  (-0.5924475E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.0392608 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.861011     -1.042349 electrons x Angstroem
 Tr[quadrupol]     -1491.596113

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.343091 eV
 added-field ion interaction         24.246113 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34193E+01    rms(broyden)= 0.34193E+01
  rms(prec ) = 0.43443E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6562
  2.8913  2.8913  2.2336  2.2336  2.2560  2.2560  1.9599  1.6228  0.9898  0.5026
  0.5026  0.6507  0.6507  0.5385  0.5385  0.5548  0.4471  0.3911  0.3911  0.2276
  0.1877  0.1877  0.1793  0.1793  0.1065  0.1065  0.1200  0.1200  0.0850  0.0401
  0.0407  0.0407  0.0310  0.0310  0.0129  0.0086  0.0086  0.0176  0.0122  0.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        54.24276441
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90309.23104808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05366592
  PAW double counting   =     10789.70496254   -10814.53497184
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1628.61176427
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -255.54730138 eV

  energy without entropy =     -255.54730138  energy(sigma->0) =     -255.54730138


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




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time      1.6001: real time      1.6099
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.4646: real time     34.7356
 BZINTS: Fermi energy:   -5.695871;  120.000000 electrons
         Band energy:-0.162060E+04;  BLOECHL correction:   -0.065627
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      3.0767: real time      3.0997
    MIXING:  cpu time      0.2029: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time     39.3572: real time     39.6627

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2611490E+01  (-0.1647583E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        2.9634648 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.868265     -1.046412 electrons x Angstroem
 Tr[quadrupol]     -1491.460491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.345771 eV
 added-field ion interaction         24.340630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33488E+01    rms(broyden)= 0.33488E+01
  rms(prec ) = 0.43160E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6455
  2.9084  2.9084  2.2468  2.2468  2.2306  2.2306  1.9600  1.6503  0.9862  0.5267
  0.5267  0.6514  0.6514  0.5102  0.5102  0.5619  0.4560  0.3895  0.3895  0.2184
  0.2247  0.2247  0.2160  0.1179  0.1179  0.1401  0.1200  0.1200  0.0855  0.0855
  0.0397  0.0397  0.0483  0.0304  0.0304  0.0195  0.0070  0.0070  0.0012  0.0180
  0.0139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        54.33460178
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90314.70332152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05956103
  PAW double counting   =     10800.15050413   -10825.00161303
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1620.60463330
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -252.93581096 eV

  energy without entropy =     -252.93581096  energy(sigma->0) =     -252.93581096


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




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time      1.5979: real time      1.6082
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     36.4396: real time     36.7604
 BZINTS: Fermi energy:   -5.614376;  120.000000 electrons
         Band energy:-0.161750E+04;  BLOECHL correction:   -0.037840
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0578: real time      3.0769
    MIXING:  cpu time      0.2102: real time      0.2119
    --------------------------------------------
      LOOP:  cpu time     41.3187: real time     41.6705

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2112619E+01  (-0.3896432E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.0049198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.815307     -1.016750 electrons x Angstroem
 Tr[quadrupol]     -1489.542826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.326446 eV
 added-field ion interaction         23.650662 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33729E+01    rms(broyden)= 0.33729E+01
  rms(prec ) = 0.43149E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  2.9093  2.9093  2.2470  2.2470  2.2495  2.2495  1.8730  1.6703  0.9860  0.5147
  0.5147  0.6471  0.6471  0.4954  0.4954  0.5676  0.4134  0.3420  0.3420  0.2371
  0.2631  0.2631  0.2740  0.2740  0.1382  0.1382  0.1513  0.1177  0.0910  0.0880
  0.0880  0.0483  0.0483  0.0307  0.0307  0.0275  0.0157  0.0139  0.0139  0.0199
  0.0064  0.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        53.66395858
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90315.02409575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06475388
  PAW double counting   =     10802.95655453   -10827.81386230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1617.49959062
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -250.82319173 eV

  energy without entropy =     -250.82319173  energy(sigma->0) =     -250.82319173


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




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time      1.6020: real time      1.6108
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     37.5942: real time     37.8954
 BZINTS: Fermi energy:   -5.596006;  120.000000 electrons
         Band energy:-0.161729E+04;  BLOECHL correction:   -0.038741
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0753: real time      3.0947
    MIXING:  cpu time      0.2180: real time      0.2191
    --------------------------------------------
      LOOP:  cpu time     42.5026: real time     42.8331

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.2508093E+00  (-0.2023442E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.0075793 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.807150     -1.012181 electrons x Angstroem
 Tr[quadrupol]     -1489.433579

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.323519 eV
 added-field ion interaction         23.544387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33739E+01    rms(broyden)= 0.33739E+01
  rms(prec ) = 0.43139E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6279
  2.9899  2.8474  2.2652  2.2652  2.2256  2.2256  1.8822  1.6771  0.9917  0.5416
  0.5416  0.6466  0.6466  0.4866  0.4866  0.5672  0.4126  0.3666  0.3666  0.2886
  0.2886  0.2252  0.2252  0.2832  0.2832  0.1439  0.0809  0.0809  0.0834  0.0834
  0.0802  0.0802  0.0858  0.0858  0.0318  0.0321  0.0321  0.0291  0.0092  0.0069
  0.0069  0.0102  0.0102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        53.56061041
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90314.87534029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06482836
  PAW double counting   =     10803.11186250   -10827.96944544
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1617.29398794
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -250.57238246 eV

  energy without entropy =     -250.57238246  energy(sigma->0) =     -250.57238246


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




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time      1.6001: real time      1.6088
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.1336: real time     33.3929
 BZINTS: Fermi energy:   -5.583585;  120.000000 electrons
         Band energy:-0.161684E+04;  BLOECHL correction:   -0.036137
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0645: real time      3.0821
    MIXING:  cpu time      0.2281: real time      0.2300
    --------------------------------------------
      LOOP:  cpu time     38.0394: real time     38.3269

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.4192078E+00  (-0.8443340E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.0086529 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.803596     -1.010191 electrons x Angstroem
 Tr[quadrupol]     -1490.165150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.322248 eV
 added-field ion interaction         23.498090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33714E+01    rms(broyden)= 0.33714E+01
  rms(prec ) = 0.43099E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6198
  2.9194  2.9194  2.2666  2.2666  2.2351  2.2351  1.8405  1.6626  1.0070  0.6445
  0.6445  0.4769  0.4769  0.5627  0.4889  0.4889  0.3752  0.3752  0.4127  0.3700
  0.3700  0.2706  0.2706  0.2357  0.2357  0.1592  0.1229  0.1229  0.1227  0.1227
  0.1041  0.1185  0.0624  0.0624  0.0304  0.0467  0.0467  0.0303  0.0303  0.0168
  0.0093  0.0052  0.0052  0.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        53.51558440
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90314.86011369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06355270
  PAW double counting   =     10803.13500978   -10827.99268125
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1616.84361655
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -250.15317468 eV

  energy without entropy =     -250.15317468  energy(sigma->0) =     -250.15317468


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




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time      1.5961: real time      1.6103
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.0260: real time     34.2869
 BZINTS: Fermi energy:   -5.599923;  120.000000 electrons
         Band energy:-0.161737E+04;  BLOECHL correction:   -0.035963
       DOS:  cpu time      0.0076: real time      0.0077
    CHARGE:  cpu time      3.0553: real time      3.0824
    MIXING:  cpu time      0.2083: real time      0.2094
    --------------------------------------------
      LOOP:  cpu time     38.8982: real time     39.2014

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3007441E+00  (-0.8027078E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.0072221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.812212     -1.015017 electrons x Angstroem
 Tr[quadrupol]     -1490.576689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.325334 eV
 added-field ion interaction         23.610347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33718E+01    rms(broyden)= 0.33718E+01
  rms(prec ) = 0.43117E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5332
  3.1299  2.1146  2.1146  1.9816  1.9816  1.4733  0.8149  0.8706  0.6696  0.6696
  0.6058  0.6058  0.4543  0.4543  0.3822  0.3082  0.2842  0.2842  0.2204  0.2204
  0.2077  0.2077  0.1804  0.1804  0.1585  0.1112  0.1112  0.1065  0.0805  0.0875
  0.0727  0.0727  0.0266  0.0266  0.0173  0.0173  0.0070  0.0051  0.0051  0.0072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        53.62475509
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90314.74507283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06331820
  PAW double counting   =     10803.03129692   -10827.88869570
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1617.36861043
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -250.45391880 eV

  energy without entropy =     -250.45391880  energy(sigma->0) =     -250.45391880


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




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time      1.5924: real time      1.6007
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     36.9267: real time     37.2160
 BZINTS: Fermi energy:   -5.277483;  120.000000 electrons
         Band energy:-0.159161E+04;  BLOECHL correction:   -0.011446
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0200: real time      3.0370
    MIXING:  cpu time      0.2031: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time     41.7548: real time     42.0706

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1117672E+02  (-0.3477509E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3017399 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.476121     -0.826773 electrons x Angstroem
 Tr[quadrupol]     -1493.379002

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.215852 eV
 added-field ion interaction         19.231588 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17791E+01    rms(broyden)= 0.17791E+01
  rms(prec ) = 0.21282E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5289
  3.1288  2.1169  2.1169  2.0025  2.0025  1.3232  0.8650  1.0122  0.6808  0.6808
  0.6071  0.6071  0.4089  0.4089  0.3504  0.3504  0.3608  0.2207  0.2207  0.2638
  0.2638  0.1839  0.1839  0.2028  0.2028  0.1550  0.1221  0.1221  0.1068  0.0937
  0.0816  0.0816  0.0556  0.0268  0.0268  0.0161  0.0161  0.0042  0.0042  0.0000
  0.0086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.35547887
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.07889068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09559512
  PAW double counting   =     10798.60587029   -10823.47680810
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.60753856
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -239.27720311 eV

  energy without entropy =     -239.27720311  energy(sigma->0) =     -239.27720311


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




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time      1.5779: real time      1.5871
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     37.5867: real time     37.9316
 BZINTS: Fermi energy:   -5.224385;  120.000000 electrons
         Band energy:-0.158694E+04;  BLOECHL correction:   -0.019177
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      3.0365: real time      3.0559
    MIXING:  cpu time      0.2118: real time      0.2129
    --------------------------------------------
      LOOP:  cpu time     42.4266: real time     42.8014

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1182809E+01  (-0.7947147E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4175646 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.289542     -0.722270 electrons x Angstroem
 Tr[quadrupol]     -1489.201648

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164734 eV
 added-field ion interaction         16.800755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10553E+01    rms(broyden)= 0.10552E+01
  rms(prec ) = 0.12487E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5231
  3.1252  2.0665  2.0665  2.1270  1.9122  1.5205  0.8653  0.7509  0.7509  0.8149
  0.5842  0.5842  0.4422  0.4422  0.4587  0.4587  0.3886  0.2604  0.2604  0.2344
  0.2344  0.1607  0.1607  0.1624  0.1624  0.1579  0.1157  0.1157  0.1057  0.0932
  0.0883  0.0883  0.0703  0.0351  0.0351  0.0225  0.0102  0.0094  0.0094  0.0073
  0.0073  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.97576405
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.18915254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12138332
  PAW double counting   =     10799.23704420   -10824.12397859
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.94454456
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.09439417 eV

  energy without entropy =     -238.09439417  energy(sigma->0) =     -238.09439417


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




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time      1.5789: real time      1.5874
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     35.3656: real time     35.6349
 BZINTS: Fermi energy:   -5.222184;  120.000000 electrons
         Band energy:-0.158633E+04;  BLOECHL correction:   -0.015661
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      3.0228: real time      3.0413
    MIXING:  cpu time      0.2186: real time      0.2198
    --------------------------------------------
      LOOP:  cpu time     40.1996: real time     40.4971

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1425801E-01  (-0.7139792E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4184080 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290760     -0.722953 electrons x Angstroem
 Tr[quadrupol]     -1486.895815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165045 eV
 added-field ion interaction         16.816628 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99889E+00    rms(broyden)= 0.99889E+00
  rms(prec ) = 0.11958E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5187
  3.1313  2.1174  2.1174  1.9852  1.8925  1.1024  1.1373  1.1373  0.8532  0.6754
  0.5239  0.5239  0.5080  0.5080  0.4605  0.3821  0.3821  0.3322  0.3322  0.2343
  0.2343  0.1730  0.1730  0.1398  0.1398  0.1572  0.1138  0.1138  0.1060  0.0885
  0.0718  0.0718  0.0927  0.0927  0.0543  0.0494  0.0494  0.0202  0.0104  0.0101
  0.0036  0.0036  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.99132528
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.84579075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12912656
  PAW double counting   =     10798.02388625   -10822.90185876
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.33443071
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.10865218 eV

  energy without entropy =     -238.10865218  energy(sigma->0) =     -238.10865218


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




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time      1.5975: real time      1.6115
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.8966: real time     35.1684
 BZINTS: Fermi energy:   -5.412403;  120.000000 electrons
         Band energy:-0.158004E+04;  BLOECHL correction:   -0.026829
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      3.0617: real time      3.0807
    MIXING:  cpu time      0.2323: real time      0.2337
    --------------------------------------------
      LOOP:  cpu time     39.8014: real time     40.1078

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7611795E+00  (-0.1428698E+01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.3438806 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.603389     -0.898055 electrons x Angstroem
 Tr[quadrupol]     -1526.035852

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.254677 eV
 added-field ion interaction         20.889697 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79952E+00    rms(broyden)= 0.79952E+00
  rms(prec ) = 0.10047E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5034
  3.1281  2.1396  2.1396  2.1322  1.7293  1.0381  1.0381  0.7573  0.6702  0.6146
  0.6146  0.5308  0.5308  0.4685  0.4685  0.4256  0.3739  0.3739  0.2759  0.2759
  0.3218  0.1978  0.1912  0.1912  0.1674  0.1674  0.1747  0.1747  0.1365  0.1203
  0.1203  0.1066  0.0814  0.0681  0.0681  0.0334  0.0289  0.0289  0.0161  0.0105
  0.0065  0.0065  0.0023  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.97476321
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90337.77179100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.00258200
  PAW double counting   =     10783.00546306   -10807.87132475
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.03861414
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.86983168 eV

  energy without entropy =     -238.86983168  energy(sigma->0) =     -238.86983168


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




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time      1.5922: real time      1.6009
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.7771: real time     34.0609
 BZINTS: Fermi energy:   -5.388018;  120.000000 electrons
         Band energy:-0.158055E+04;  BLOECHL correction:   -0.005467
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      3.0186: real time      3.0384
    MIXING:  cpu time      0.2093: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time     38.6097: real time     38.9235

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4760508E+00  (-0.5563832E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3104768 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.512751     -0.847289 electrons x Angstroem
 Tr[quadrupol]     -1500.792357

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226697 eV
 added-field ion interaction         19.708822 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10257E+01    rms(broyden)= 0.10256E+01
  rms(prec ) = 0.12914E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4377
  2.2124  2.0621  2.0621  1.4364  1.4364  1.0910  0.7045  0.7045  0.5380  0.5099
  0.4841  0.4841  0.3564  0.3564  0.3307  0.2616  0.2616  0.2781  0.2781  0.1943
  0.1463  0.1463  0.1445  0.1445  0.1251  0.1251  0.1179  0.1129  0.0906  0.0840
  0.0535  0.0535  0.0333  0.0333  0.0238  0.0093  0.0093  0.0063  0.0036  0.0036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        49.82186750
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.70383285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05744028
  PAW double counting   =     10795.12334098   -10819.97478121
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.54690556
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.39378090 eV

  energy without entropy =     -238.39378090  energy(sigma->0) =     -238.39378090


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




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time      1.5689: real time      1.5776
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.3568: real time     35.6418
 BZINTS: Fermi energy:   -5.385921;  120.000000 electrons
         Band energy:-0.157987E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9819: real time      3.0009
    MIXING:  cpu time      0.2042: real time      0.2057
    --------------------------------------------
      LOOP:  cpu time     40.1200: real time     40.4342

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1291086E+01  (-0.6224853E+00)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4957784 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253457     -0.702059 electrons x Angstroem
 Tr[quadrupol]     -1491.699796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155643 eV
 added-field ion interaction         16.330624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11602E+00    rms(broyden)= 0.11599E+00
  rms(prec ) = 0.12873E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4372
  2.2056  1.8342  1.8342  1.5230  1.5230  0.9194  0.6876  0.6876  0.6355  0.6355
  0.5534  0.5534  0.4982  0.4582  0.4582  0.3131  0.2783  0.2783  0.2868  0.1963
  0.1392  0.1392  0.1524  0.1524  0.1195  0.1442  0.0876  0.0876  0.1018  0.1018
  0.0719  0.0719  0.0737  0.0257  0.0257  0.0287  0.0158  0.0158  0.0016  0.0042
  0.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.51472384
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.77661105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07572835
  PAW double counting   =     10805.80590648   -10830.68147474
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.87005771
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10269488 eV

  energy without entropy =     -237.10269488  energy(sigma->0) =     -237.10269488


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




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time      1.5762: real time      1.5851
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     36.4453: real time     36.7285
 BZINTS: Fermi energy:   -5.357617;  120.000000 electrons
         Band energy:-0.158249E+04;  BLOECHL correction:   -0.004839
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      3.0171: real time      3.0385
    MIXING:  cpu time      0.2094: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time     41.2616: real time     41.5764

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.7844700E-01  (-0.5042283E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4553557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.279616     -0.716711 electrons x Angstroem
 Tr[quadrupol]     -1492.418207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162208 eV
 added-field ion interaction         16.671435 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48348E+00    rms(broyden)= 0.48348E+00
  rms(prec ) = 0.57991E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4524
  2.1840  1.9589  1.7689  1.4447  1.4447  0.9381  0.8731  0.8731  0.8851  0.6589
  0.6589  0.6074  0.6074  0.4981  0.3479  0.3479  0.3845  0.2804  0.1968  0.1968
  0.2188  0.2188  0.1770  0.1342  0.1342  0.1159  0.1159  0.1168  0.0904  0.0904
  0.0734  0.0734  0.0732  0.0732  0.0404  0.0404  0.0219  0.0144  0.0144  0.0007
  0.0035  0.0035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.84897032
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.57393465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07646929
  PAW double counting   =     10807.59061083   -10832.45917478
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.49317285
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.18114188 eV

  energy without entropy =     -237.18114188  energy(sigma->0) =     -237.18114188


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




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time      1.5909: real time      1.5995
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     36.0197: real time     36.2935
 BZINTS: Fermi energy:   -5.581204;  120.000000 electrons
         Band energy:-0.157930E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9819: real time      3.0080
    MIXING:  cpu time      0.2213: real time      0.2226
    --------------------------------------------
      LOOP:  cpu time     40.8214: real time     41.1313

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3316188E-01  (-0.6147574E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5257379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313845     -0.735882 electrons x Angstroem
 Tr[quadrupol]     -1508.551303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171001 eV
 added-field ion interaction         17.117381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78984E-01    rms(broyden)= 0.78969E-01
  rms(prec ) = 0.94149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4893
  1.9431  1.9431  2.2074  1.9921  1.5660  1.2456  1.2456  1.0102  0.7525  0.7525
  0.7920  0.7920  0.4977  0.3972  0.3972  0.3682  0.3193  0.3193  0.2503  0.2503
  0.2239  0.1795  0.1795  0.1451  0.1271  0.1271  0.1239  0.1239  0.1295  0.1295
  0.0949  0.1171  0.0485  0.0760  0.0451  0.0451  0.0351  0.0234  0.0099  0.0042
  0.0042  0.0031  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.28612201
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.12717435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03171856
  PAW double counting   =     10800.10985330   -10824.98072515
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.29686432
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14798000 eV

  energy without entropy =     -237.14798000  energy(sigma->0) =     -237.14798000


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




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time      1.5858: real time      1.5946
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     38.0009: real time     38.3064
 BZINTS: Fermi energy:   -5.715059;  120.000000 electrons
         Band energy:-0.157704E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9707: real time      2.9882
    MIXING:  cpu time      0.2262: real time      0.2278
    --------------------------------------------
      LOOP:  cpu time     42.7911: real time     43.1246

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.8605024E-01  (-0.4203175E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5296412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.264109     -0.708025 electrons x Angstroem
 Tr[quadrupol]     -1514.520307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158300 eV
 added-field ion interaction         16.469400 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99529E-01    rms(broyden)= 0.99529E-01
  rms(prec ) = 0.11399E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4904
  2.2413  1.8696  1.8696  1.9581  1.5651  1.2428  1.2428  1.1398  0.7010  0.6353
  0.6353  0.6150  0.6150  0.5240  0.5240  0.5090  0.3508  0.3508  0.3114  0.3114
  0.2753  0.2753  0.2091  0.2091  0.1478  0.1478  0.1317  0.1317  0.1073  0.1073
  0.1207  0.1011  0.1011  0.0683  0.0683  0.0381  0.0381  0.0337  0.0337  0.0106
  0.0044  0.0044  0.0018  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.65084287
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.80645093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.01286754
  PAW double counting   =     10797.86867792   -10822.74896862
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1577.04008896
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.23403024 eV

  energy without entropy =     -237.23403024  energy(sigma->0) =     -237.23403024


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




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time      1.5829: real time      1.5911
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.4432: real time     36.7452
 BZINTS: Fermi energy:   -5.686859;  120.000000 electrons
         Band energy:-0.157592E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      2.9778: real time      3.0040
    MIXING:  cpu time      0.2089: real time      0.2106
    --------------------------------------------
      LOOP:  cpu time     41.2210: real time     41.5591

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1331729E-01  (-0.8067834E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5290297 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.247023     -0.698456 electrons x Angstroem
 Tr[quadrupol]     -1515.057057

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154050 eV
 added-field ion interaction         16.246803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10592E+00    rms(broyden)= 0.10592E+00
  rms(prec ) = 0.11982E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4640
  2.0654  2.0654  1.7617  1.4042  1.4042  1.1865  0.7578  0.7578  0.8503  0.8503
  0.5965  0.5965  0.4654  0.4654  0.4786  0.4786  0.2542  0.2337  0.2337  0.1880
  0.1880  0.1720  0.1720  0.1632  0.1475  0.1232  0.0901  0.0901  0.0656  0.0615
  0.0615  0.0201  0.0224  0.0224  0.0182  0.0182  0.0116  0.0116  0.0035  0.0035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.43249597
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.72426622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.01426598
  PAW double counting   =     10797.63597471   -10822.51921995
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1575.91568796
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.24734753 eV

  energy without entropy =     -237.24734753  energy(sigma->0) =     -237.24734753


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




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time      1.5749: real time      1.5852
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     37.1203: real time     37.4072
 BZINTS: Fermi energy:   -5.802342;  120.000000 electrons
         Band energy:-0.157339E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      3.0809: real time      3.0994
    MIXING:  cpu time      0.2822: real time      0.2835
    --------------------------------------------
      LOOP:  cpu time     42.0661: real time     42.3831

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6791211E-01  (-0.6509741E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5311152 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.172412     -0.656666 electrons x Angstroem
 Tr[quadrupol]     -1517.341319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136167 eV
 added-field ion interaction         15.274726 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11397E+00    rms(broyden)= 0.11397E+00
  rms(prec ) = 0.12785E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5054
  2.1163  2.1163  2.0713  2.0713  2.0286  0.9101  0.9101  0.8369  0.7124  0.7124
  0.6677  0.6677  0.5811  0.5811  0.4879  0.4879  0.2720  0.3134  0.3134  0.2336
  0.1513  0.1513  0.1741  0.1741  0.1584  0.1584  0.1148  0.0854  0.0598  0.0494
  0.0494  0.0563  0.0563  0.0784  0.0656  0.0121  0.0121  0.0048  0.0048  0.0059
  0.0059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.47830178
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90337.35929406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.01642515
  PAW double counting   =     10795.68081200   -10820.56916611
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1573.39142834
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.31525964 eV

  energy without entropy =     -237.31525964  energy(sigma->0) =     -237.31525964


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




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time      1.8862: real time      1.9141
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     37.5251: real time     37.8911
 BZINTS: Fermi energy:   -5.935022;  120.000000 electrons
         Band energy:-0.157024E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9814: real time      3.0045
    MIXING:  cpu time      0.2101: real time      0.2119
    --------------------------------------------
      LOOP:  cpu time     42.6126: real time     43.0314

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.7391202E-01  (-0.1077433E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5327006 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.090615     -0.610851 electrons x Angstroem
 Tr[quadrupol]     -1519.011908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117830 eV
 added-field ion interaction         14.209037 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12491E+00    rms(broyden)= 0.12491E+00
  rms(prec ) = 0.13869E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5279
  2.3765  2.3765  2.0840  2.0840  2.0454  0.9658  0.9658  0.7699  0.7699  0.8497
  0.7025  0.7025  0.5354  0.5354  0.5636  0.5636  0.4930  0.3583  0.3583  0.2860
  0.2113  0.1510  0.1510  0.1611  0.1611  0.1550  0.1550  0.1148  0.0844  0.0620
  0.0612  0.0612  0.0460  0.0460  0.0664  0.0476  0.0152  0.0152  0.0051  0.0051
  0.0059  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.43095037
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90339.54121976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02322592
  PAW double counting   =     10795.31306514   -10820.20897019
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1570.23531308
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38917165 eV

  energy without entropy =     -237.38917165  energy(sigma->0) =     -237.38917165


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




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time      1.5592: real time      1.5691
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     36.6831: real time     36.9795
 BZINTS: Fermi energy:   -5.925953;  120.000000 electrons
         Band energy:-0.156940E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      2.9615: real time      2.9786
    MIXING:  cpu time      0.2185: real time      0.2197
    --------------------------------------------
      LOOP:  cpu time     41.4300: real time     41.7545

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1016536E-01  (-0.2639840E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5320911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.068858     -0.598665 electrons x Angstroem
 Tr[quadrupol]     -1518.609681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113175 eV
 added-field ion interaction         13.925574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12487E+00    rms(broyden)= 0.12487E+00
  rms(prec ) = 0.13874E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5540
  2.7809  2.7809  2.0494  2.0494  1.9129  1.1094  1.1094  0.9137  0.9137  0.7933
  0.7933  0.7673  0.6027  0.6027  0.5230  0.5230  0.4250  0.4250  0.3485  0.3485
  0.2842  0.2090  0.1475  0.1475  0.1703  0.1703  0.1225  0.1103  0.1103  0.0905
  0.0905  0.0824  0.0677  0.0648  0.0361  0.0361  0.0402  0.0402  0.0106  0.0106
  0.0031  0.0031  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.15214116
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90340.11546181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02852300
  PAW double counting   =     10795.60886625   -10820.50590722
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1569.39658835
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39933701 eV

  energy without entropy =     -237.39933701  energy(sigma->0) =     -237.39933701


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




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time      1.5602: real time      1.5688
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     37.7598: real time     38.0718
 BZINTS: Fermi energy:   -5.996445;  120.000000 electrons
         Band energy:-0.156789E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      2.9910: real time      3.0092
    MIXING:  cpu time      0.2263: real time      0.2293
    --------------------------------------------
      LOOP:  cpu time     42.5452: real time     42.8870

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1797435E-01  (-0.6729015E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5324274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.043755     -0.584605 electrons x Angstroem
 Tr[quadrupol]     -1518.712196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107922 eV
 added-field ion interaction         13.598526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12340E+00    rms(broyden)= 0.12340E+00
  rms(prec ) = 0.13756E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5732
  3.1445  3.1445  2.0956  2.0956  1.6424  1.3183  1.3183  0.7865  0.7865  0.8740
  0.7605  0.7605  0.6142  0.6142  0.5684  0.5684  0.4970  0.3713  0.3713  0.3616
  0.3616  0.2896  0.1863  0.1863  0.1830  0.1830  0.1704  0.1704  0.1128  0.1128
  0.1085  0.0926  0.0926  0.0640  0.0480  0.0480  0.0285  0.0285  0.0237  0.0121
  0.0086  0.0086  0.0025  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83034707
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90341.33099312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03651440
  PAW double counting   =     10794.72254442   -10819.61957282
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1567.88524125
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41731136 eV

  energy without entropy =     -237.41731136  energy(sigma->0) =     -237.41731136


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




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time      1.5662: real time      1.5748
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     35.7569: real time     36.0594
 BZINTS: Fermi energy:   -6.056877;  120.000000 electrons
         Band energy:-0.156273E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9692: real time      2.9872
    MIXING:  cpu time      0.2098: real time      0.2110
    --------------------------------------------
      LOOP:  cpu time     40.5102: real time     40.8403

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4128673E-01  (-0.4676718E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5320947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.967694     -0.542004 electrons x Angstroem
 Tr[quadrupol]     -1517.432231

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.092766 eV
 added-field ion interaction         12.607566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11790E+00    rms(broyden)= 0.11790E+00
  rms(prec ) = 0.13278E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5283
  2.3775  2.3775  2.1758  2.0426  1.2251  1.2251  1.0873  1.0873  0.6632  0.6632
  0.6462  0.6462  0.4135  0.4872  0.4872  0.4792  0.4474  0.4474  0.3621  0.2336
  0.2336  0.1809  0.1809  0.1869  0.1341  0.1049  0.1049  0.0852  0.0627  0.0627
  0.0472  0.0472  0.0362  0.0362  0.0110  0.0110  0.0138  0.0138  0.0018  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.85454283
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90345.58549446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07262167
  PAW double counting   =     10793.83370671   -10818.73303876
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.73002604
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45859809 eV

  energy without entropy =     -237.45859809  energy(sigma->0) =     -237.45859809


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




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time      1.5777: real time      1.5895
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.1860: real time     34.4895
 BZINTS: Fermi energy:   -5.961548;  120.000000 electrons
         Band energy:-0.155806E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      2.9894: real time      3.0078
    MIXING:  cpu time      0.2030: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time     38.9641: real time     39.2989

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.6448773E-01  (-0.2939458E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5262042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.961269     -0.538405 electrons x Angstroem
 Tr[quadrupol]     -1508.153540

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.091538 eV
 added-field ion interaction         12.523857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91600E-01    rms(broyden)= 0.91600E-01
  rms(prec ) = 0.10818E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5485
  2.2727  2.2727  2.2408  2.2408  1.3676  1.3676  1.0869  1.0869  1.1066  0.6228
  0.6228  0.5567  0.5567  0.5309  0.5309  0.4311  0.4311  0.4701  0.4309  0.2861
  0.2861  0.2760  0.2259  0.2259  0.1198  0.1198  0.1333  0.1043  0.1043  0.1012
  0.0501  0.0501  0.0493  0.0493  0.0277  0.0157  0.0157  0.0081  0.0081  0.0025
  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.77206217
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90350.19004861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15068706
  PAW double counting   =     10798.26929029   -10823.16541586
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1558.05977536
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39411036 eV

  energy without entropy =     -237.39411036  energy(sigma->0) =     -237.39411036


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




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time      1.5730: real time      1.5816
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     36.2563: real time     36.5289
 BZINTS: Fermi energy:   -5.950881;  120.000000 electrons
         Band energy:-0.155546E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9788: real time      2.9966
    MIXING:  cpu time      0.2117: real time      0.2133
    --------------------------------------------
      LOOP:  cpu time     41.0265: real time     41.3272

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2077701E-01  (-0.1617095E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5231200 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.990265     -0.554646 electrons x Angstroem
 Tr[quadrupol]     -1504.313549

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097144 eV
 added-field ion interaction         12.901640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88465E-01    rms(broyden)= 0.88465E-01
  rms(prec ) = 0.10487E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5498
  2.7937  2.3798  1.5014  1.5014  1.5728  1.5728  1.1597  1.1597  0.9219  0.9219
  0.4822  0.6050  0.6050  0.5439  0.5439  0.6108  0.6108  0.4899  0.4899  0.4735
  0.3768  0.2542  0.2542  0.1886  0.1472  0.1472  0.1037  0.1037  0.0971  0.0971
  0.0993  0.0544  0.0544  0.0457  0.0384  0.0384  0.0153  0.0153  0.0072  0.0072
  0.0026  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.14423922
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90353.18648688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19469040
  PAW double counting   =     10799.78610030   -10824.68152911
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1555.45943723
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37333335 eV

  energy without entropy =     -237.37333335  energy(sigma->0) =     -237.37333335


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




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time      1.5766: real time      1.5855
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.9044: real time     35.1694
 BZINTS: Fermi energy:   -5.881397;  120.000000 electrons
         Band energy:-0.155608E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9843: real time      3.0057
    MIXING:  cpu time      0.2197: real time      0.2222
    --------------------------------------------
      LOOP:  cpu time     39.6929: real time     39.9907

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.3558635E-01  (-0.2365294E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5227185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.037813     -0.581277 electrons x Angstroem
 Tr[quadrupol]     -1503.491421

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.106696 eV
 added-field ion interaction         13.521106 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86976E-01    rms(broyden)= 0.86976E-01
  rms(prec ) = 0.10313E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5716
  2.7962  2.5432  1.7388  1.6590  1.6590  1.3367  1.3367  1.1609  0.7329  0.7329
  0.8098  0.8098  0.7420  0.7420  0.6707  0.6312  0.6312  0.4644  0.4221  0.4221
  0.3820  0.2644  0.2644  0.2319  0.2349  0.2349  0.1244  0.1244  0.1210  0.1019
  0.1019  0.0736  0.0503  0.0503  0.0485  0.0485  0.0257  0.0114  0.0114  0.0141
  0.0141  0.0011  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75415278
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90353.14651422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19766746
  PAW double counting   =     10799.34107395   -10824.23295388
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1556.08026304
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.33774700 eV

  energy without entropy =     -237.33774700  energy(sigma->0) =     -237.33774700


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




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time      1.5752: real time      1.5832
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.0960: real time     35.4274
 BZINTS: Fermi energy:   -5.774147;  120.000000 electrons
         Band energy:-0.155716E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9634: real time      2.9850
    MIXING:  cpu time      0.2260: real time      0.2279
    --------------------------------------------
      LOOP:  cpu time     39.8680: real time     40.2309

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.5292494E-01  (-0.5128063E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5213987 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.089488     -0.610220 electrons x Angstroem
 Tr[quadrupol]     -1500.964046

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117586 eV
 added-field ion interaction         14.194360 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84349E-01    rms(broyden)= 0.84349E-01
  rms(prec ) = 0.99925E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6124
  2.8984  2.7878  1.7555  1.7555  1.5953  1.5953  1.3982  1.3982  1.1605  1.1605
  0.8848  0.8848  0.6928  0.6928  0.6531  0.6088  0.6088  0.5014  0.5014  0.4805
  0.4525  0.3511  0.3131  0.3131  0.2395  0.1649  0.1649  0.1393  0.1027  0.1027
  0.1135  0.1135  0.0985  0.0481  0.0481  0.0444  0.0444  0.0272  0.0146  0.0146
  0.0133  0.0048  0.0025  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.41651633
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90352.69676118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21139285
  PAW double counting   =     10800.38900043   -10825.27759871
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1557.15646174
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.28482206 eV

  energy without entropy =     -237.28482206  energy(sigma->0) =     -237.28482206


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




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time      1.5733: real time      1.5830
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     36.2468: real time     36.5272
 BZINTS: Fermi energy:   -5.697135;  120.000000 electrons
         Band energy:-0.155780E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9870: real time      3.0060
    MIXING:  cpu time      0.2091: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time     41.0238: real time     41.3344

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3055847E-01  (-0.4183038E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5202173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.103379     -0.618001 electrons x Angstroem
 Tr[quadrupol]     -1497.760760

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120604 eV
 added-field ion interaction         14.375340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81802E-01    rms(broyden)= 0.81802E-01
  rms(prec ) = 0.96864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5864
  2.6866  2.2015  2.2015  1.9054  1.5229  1.5229  1.1380  1.1380  1.0033  1.0033
  0.9785  0.7172  0.6798  0.5190  0.5190  0.5363  0.5363  0.3149  0.3892  0.3892
  0.2383  0.2406  0.2406  0.1230  0.1036  0.1023  0.1023  0.0731  0.0557  0.0557
  0.0520  0.0520  0.0313  0.0154  0.0154  0.0172  0.0172  0.0134  0.0005  0.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.59447865
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90352.22401043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.23193873
  PAW double counting   =     10802.70644614   -10827.59524864
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1557.79695800
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.25426359 eV

  energy without entropy =     -237.25426359  energy(sigma->0) =     -237.25426359


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




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time      1.5723: real time      1.5811
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.8114: real time     34.0841
 BZINTS: Fermi energy:   -5.743364;  120.000000 electrons
         Band energy:-0.155818E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9745: real time      2.9942
    MIXING:  cpu time      0.2022: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time     38.5673: real time     38.8697

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1473132E-01  (-0.1795579E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5213327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.095292     -0.613471 electrons x Angstroem
 Tr[quadrupol]     -1499.790721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118842 eV
 added-field ion interaction         14.269969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83421E-01    rms(broyden)= 0.83421E-01
  rms(prec ) = 0.98570E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6210
  3.0726  2.6450  2.6450  1.8775  1.2780  1.2780  1.3173  1.1080  1.1080  0.5402
  0.9504  0.9504  0.5457  0.5457  0.7116  0.7116  0.5924  0.5924  0.4517  0.4517
  0.4316  0.2916  0.2916  0.2156  0.1285  0.1053  0.0937  0.1044  0.1044  0.0566
  0.0566  0.0512  0.0512  0.0385  0.0160  0.0160  0.0175  0.0092  0.0026  0.0029
  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.49086918
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90351.73610732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21789007
  PAW double counting   =     10801.94774008   -10826.83856969
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1558.17990718
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.26899492 eV

  energy without entropy =     -237.26899492  energy(sigma->0) =     -237.26899492


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




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time      1.5723: real time      1.5810
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     36.6904: real time     36.9789
 BZINTS: Fermi energy:   -5.757156;  120.000000 electrons
         Band energy:-0.155823E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9921: real time      3.0123
    MIXING:  cpu time      0.2116: real time      0.2129
    --------------------------------------------
      LOOP:  cpu time     41.4738: real time     41.7925

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3878818E-03  (-0.3485576E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5211622 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.096019     -0.613878 electrons x Angstroem
 Tr[quadrupol]     -1499.824735

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119000 eV
 added-field ion interaction         14.279442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83421E-01    rms(broyden)= 0.83421E-01
  rms(prec ) = 0.98584E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6082
  3.1012  2.5807  2.5807  1.8961  1.4728  1.2252  1.2252  1.1347  1.1347  0.7147
  0.9415  0.7648  0.7648  0.7013  0.5903  0.5903  0.4803  0.4803  0.4668  0.4668
  0.4378  0.2898  0.2898  0.2139  0.1286  0.1068  0.1068  0.0951  0.0951  0.1068
  0.0984  0.0598  0.0598  0.0326  0.0326  0.0170  0.0170  0.0115  0.0124  0.0124
  0.0012  0.0062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.50018489
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90351.69351958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21758618
  PAW double counting   =     10801.98541501   -10826.87625393
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1558.23110955
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.26860703 eV

  energy without entropy =     -237.26860703  energy(sigma->0) =     -237.26860703


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




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time      1.5754: real time      1.5838
    SETDIJ:  cpu time      0.0045: real time      0.0047
     EDDAV:  cpu time     35.7768: real time     36.0818
 BZINTS: Fermi energy:   -5.759986;  120.000000 electrons
         Band energy:-0.155789E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9759: real time      2.9945
    MIXING:  cpu time      0.2184: real time      0.2201
    --------------------------------------------
      LOOP:  cpu time     40.5540: real time     40.8879

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1808837E-02  (-0.1903395E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5212074 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.093196     -0.612297 electrons x Angstroem
 Tr[quadrupol]     -1499.732221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118388 eV
 added-field ion interaction         14.242671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83709E-01    rms(broyden)= 0.83709E-01
  rms(prec ) = 0.98851E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6331
  3.2531  2.5942  2.5942  1.8323  1.6104  1.2902  1.2902  1.2392  1.2392  0.8686
  0.8686  0.9582  0.6348  0.6348  0.4700  0.7334  0.6901  0.6901  0.5986  0.4932
  0.4932  0.4478  0.2357  0.2292  0.2292  0.1876  0.1182  0.1050  0.1092  0.1092
  0.0844  0.0448  0.0448  0.0405  0.0405  0.0280  0.0232  0.0232  0.0180  0.0180
  0.0079  0.0020  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.46402609
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90352.00127270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21960221
  PAW double counting   =     10801.95513367   -10826.84639604
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1557.89059906
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.27041587 eV

  energy without entropy =     -237.27041587  energy(sigma->0) =     -237.27041587


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




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time      1.5732: real time      1.5819
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     35.3187: real time     35.6429
 BZINTS: Fermi energy:   -5.739599;  120.000000 electrons
         Band energy:-0.155945E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9864: real time      3.0051
    MIXING:  cpu time      0.2269: real time      0.2282
    --------------------------------------------
      LOOP:  cpu time     40.1130: real time     40.4660

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.9128734E-02  (-0.2433006E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5210773 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.103206     -0.617904 electrons x Angstroem
 Tr[quadrupol]     -1499.885566

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120566 eV
 added-field ion interaction         14.373075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82132E-01    rms(broyden)= 0.82132E-01
  rms(prec ) = 0.97373E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  3.3427  2.3839  2.3839  2.0465  2.0465  1.4004  1.4004  1.2054  1.2054  1.1584
  1.1584  0.7789  0.7789  0.8144  0.8144  0.7007  0.7007  0.5583  0.5583  0.5054
  0.5054  0.4405  0.2835  0.2487  0.2833  0.2258  0.2258  0.1410  0.1347  0.1042
  0.1049  0.0978  0.0557  0.0557  0.0478  0.0478  0.0220  0.0220  0.0195  0.0195
  0.0088  0.0088  0.0000  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.59225225
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90350.56040980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21221868
  PAW double counting   =     10801.56608785   -10826.45481723
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1559.44570883
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.26128714 eV

  energy without entropy =     -237.26128714  energy(sigma->0) =     -237.26128714


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




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time      1.5718: real time      1.5803
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     34.0478: real time     34.3064
 BZINTS: Fermi energy:   -5.698516;  120.000000 electrons
         Band energy:-0.156128E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9709: real time      2.9884
    MIXING:  cpu time      0.2098: real time      0.2111
    --------------------------------------------
      LOOP:  cpu time     38.8071: real time     39.0930

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.1403202E-01  (-0.8300240E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5207377 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.112616     -0.623174 electrons x Angstroem
 Tr[quadrupol]     -1499.470388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.122632 eV
 added-field ion interaction         14.495680 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79533E-01    rms(broyden)= 0.79533E-01
  rms(prec ) = 0.94855E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6885
  3.4594  2.8131  2.8131  2.2781  2.1011  1.3654  1.3654  1.0343  1.0343  0.5959
  0.5959  0.8839  0.8839  0.6722  0.6722  0.5314  0.5314  0.5857  0.5857  0.5536
  0.4134  0.2807  0.2807  0.1683  0.1683  0.1447  0.1447  0.1247  0.1003  0.0691
  0.0603  0.0348  0.0372  0.0372  0.0376  0.0376  0.0066  0.0002  0.0184  0.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.71279142
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90348.82793158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20537839
  PAW double counting   =     10800.88192482   -10825.76755351
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1561.28095461
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.24725512 eV

  energy without entropy =     -237.24725512  energy(sigma->0) =     -237.24725512


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




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time      1.5617: real time      1.5710
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.8343: real time     34.0951
 BZINTS: Fermi energy:   -5.481114;  120.000000 electrons
         Band energy:-0.157445E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9790: real time      2.9999
    MIXING:  cpu time      0.2030: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time     38.5858: real time     38.8782

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1282068E+00  (-0.3773762E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5170116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.217673     -0.682017 electrons x Angstroem
 Tr[quadrupol]     -1492.445419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146884 eV
 added-field ion interaction         15.864415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76196E-01    rms(broyden)= 0.76196E-01
  rms(prec ) = 0.89628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7130
  3.6356  2.6830  2.6830  2.6025  2.2077  1.7217  1.2297  1.0048  1.0048  1.1133
  0.9985  0.9985  0.6077  0.6077  0.6779  0.6779  0.6456  0.4824  0.4824  0.4868
  0.4868  0.3365  0.3365  0.3517  0.1913  0.1448  0.1448  0.1110  0.1110  0.1330
  0.0539  0.0539  0.0575  0.0453  0.0453  0.0206  0.0206  0.0166  0.0166  0.0040
  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.05727455
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90336.84566156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15269111
  PAW double counting   =     10800.18528852   -10825.05038190
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1574.44734898
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11904831 eV

  energy without entropy =     -237.11904831  energy(sigma->0) =     -237.11904831


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




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time      1.5462: real time      1.5561
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.3412: real time     35.6421
 BZINTS: Fermi energy:   -5.447859;  120.000000 electrons
         Band energy:-0.157555E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9778: real time      2.9954
    MIXING:  cpu time      0.2108: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time     40.0834: real time     40.4134

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.5028998E-02  (-0.1172309E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5190363 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.197479     -0.670706 electrons x Angstroem
 Tr[quadrupol]     -1489.913329

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142052 eV
 added-field ion interaction         15.601318 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71750E-01    rms(broyden)= 0.71750E-01
  rms(prec ) = 0.85231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7270
  3.6318  2.6987  2.6987  2.4925  2.4925  1.6733  1.6733  1.1178  1.1178  0.9873
  0.9873  0.5856  0.5856  0.8430  0.7493  0.7493  0.6692  0.6692  0.5279  0.5279
  0.5744  0.4581  0.3741  0.1878  0.2103  0.2103  0.1773  0.1773  0.1119  0.1119
  0.1202  0.0827  0.0427  0.0427  0.0330  0.0330  0.0345  0.0345  0.0065  0.0005
  0.0157  0.0157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.79900914
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.47368921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15277971
  PAW double counting   =     10801.53352070   -10826.39978082
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1575.55494877
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11401931 eV

  energy without entropy =     -237.11401931  energy(sigma->0) =     -237.11401931


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




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time      1.5530: real time      1.5612
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     36.3031: real time     36.5862
 BZINTS: Fermi energy:   -5.466297;  120.000000 electrons
         Band energy:-0.157463E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      2.9857: real time      3.0068
    MIXING:  cpu time      0.2190: real time      0.2213
    --------------------------------------------
      LOOP:  cpu time     41.0684: real time     41.3831

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3739237E-02  (-0.1542223E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5186887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.199278     -0.671714 electrons x Angstroem
 Tr[quadrupol]     -1488.708610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142479 eV
 added-field ion interaction         15.624758 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69498E-01    rms(broyden)= 0.69498E-01
  rms(prec ) = 0.83177E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7494
  3.6310  2.9892  2.9892  2.6573  2.3848  1.7841  1.7841  1.1619  1.1619  0.5975
  0.5975  0.9553  0.9553  0.8269  0.8269  0.8727  0.7726  0.6691  0.6691  0.4382
  0.4382  0.5325  0.4711  0.4369  0.1845  0.2173  0.2173  0.1472  0.1604  0.1048
  0.1196  0.1196  0.0748  0.0454  0.0454  0.0209  0.0502  0.0282  0.0282  0.0351
  0.0045  0.0004  0.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.82202124
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90336.42798134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16294144
  PAW double counting   =     10803.01626431   -10827.88578251
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1574.62683316
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11028008 eV

  energy without entropy =     -237.11028008  energy(sigma->0) =     -237.11028008


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




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time      1.5516: real time      1.5599
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     36.2661: real time     36.5535
 BZINTS: Fermi energy:   -5.397728;  120.000000 electrons
         Band energy:-0.157415E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9631: real time      2.9839
    MIXING:  cpu time      0.2275: real time      0.2291
    --------------------------------------------
      LOOP:  cpu time     41.0152: real time     41.3334

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8168734E-03  (-0.3149203E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5185514 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.196883     -0.670372 electrons x Angstroem
 Tr[quadrupol]     -1487.975570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.141911 eV
 added-field ion interaction         15.593547 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69432E-01    rms(broyden)= 0.69432E-01
  rms(prec ) = 0.83080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  3.5454  3.1988  3.1988  2.8034  2.1631  2.1631  1.6853  1.2302  1.2302  0.5715
  0.5715  0.9558  0.9558  0.8821  0.8821  0.7658  0.7658  0.7709  0.7709  0.6242
  0.6242  0.4945  0.4945  0.4674  0.3721  0.1774  0.1774  0.2877  0.2309  0.2309
  0.0973  0.0973  0.1067  0.1067  0.0365  0.0365  0.0602  0.0265  0.0366  0.0366
  0.0072  0.0006  0.0163  0.0163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.79137912
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90336.88377141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16955713
  PAW double counting   =     10802.93747552   -10827.80804847
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1574.14514503
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10946320 eV

  energy without entropy =     -237.10946320  energy(sigma->0) =     -237.10946320


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




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time      1.5420: real time      1.5521
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     36.4293: real time     36.7423
 BZINTS: Fermi energy:   -5.395349;  120.000000 electrons
         Band energy:-0.157368E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      2.9771: real time      2.9948
    MIXING:  cpu time      0.2090: real time      0.2101
    --------------------------------------------
      LOOP:  cpu time     41.1654: real time     41.5072

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7367664E-02  (-0.3717272E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5181071 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.203195     -0.673908 electrons x Angstroem
 Tr[quadrupol]     -1487.135979

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143411 eV
 added-field ion interaction         15.675789 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68869E-01    rms(broyden)= 0.68869E-01
  rms(prec ) = 0.82453E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8225
  3.4078  2.7908  2.7908  2.3061  2.3061  2.2620  2.2620  1.5299  1.2415  1.2415
  0.9521  0.9521  0.8714  0.8714  0.7989  0.7989  0.7480  0.7480  0.6791  0.4722
  0.4722  0.2792  0.2792  0.2359  0.2561  0.2561  0.3007  0.1467  0.1173  0.0920
  0.1247  0.1247  0.0683  0.0339  0.0339  0.0156  0.0156  0.0043  0.0020  0.0103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.87212074
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90337.43702922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18032090
  PAW double counting   =     10802.36622484   -10827.23736526
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1573.67545750
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10209554 eV

  energy without entropy =     -237.10209554  energy(sigma->0) =     -237.10209554


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




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time      1.5353: real time      1.5433
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.2288: real time     34.4996
 BZINTS: Fermi energy:   -5.413194;  120.000000 electrons
         Band energy:-0.157585E+04;  BLOECHL correction:   -0.002047
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0020: real time      3.0214
    MIXING:  cpu time      0.2022: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time     38.9815: real time     39.2809

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.4736944E-02  (-0.4243498E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5077348 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.197662     -0.670809 electrons x Angstroem
 Tr[quadrupol]     -1486.603120

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142096 eV
 added-field ion interaction         15.603702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41592E-01    rms(broyden)= 0.41591E-01
  rms(prec ) = 0.44505E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8097
  3.3747  2.8399  2.8399  2.4031  2.4031  2.2240  2.2240  1.5744  1.2732  1.2732
  0.8829  0.8829  0.8459  0.8459  0.8428  0.8428  0.7089  0.7089  0.7259  0.4559
  0.4559  0.3381  0.3381  0.2330  0.2330  0.2340  0.2340  0.2412  0.1003  0.1003
  0.1280  0.1280  0.0619  0.0868  0.0300  0.0300  0.0175  0.0175  0.0041  0.0034
  0.0096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.80134901
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.18715610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17181155
  PAW double counting   =     10800.25107718   -10825.11765971
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1575.84587047
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09735859 eV

  energy without entropy =     -237.09735859  energy(sigma->0) =     -237.09735859


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




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time      1.5346: real time      1.5431
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     35.3035: real time     35.6061
 BZINTS: Fermi energy:   -5.401222;  120.000000 electrons
         Band energy:-0.157538E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9797: real time      2.9974
    MIXING:  cpu time      0.2104: real time      0.2116
    --------------------------------------------
      LOOP:  cpu time     40.0364: real time     40.3665

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3349043E-03  (-0.1701143E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4963955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.198113     -0.671061 electrons x Angstroem
 Tr[quadrupol]     -1485.830404

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142202 eV
 added-field ion interaction         15.609574 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92624E-01    rms(broyden)= 0.92623E-01
  rms(prec ) = 0.10188E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8181
  3.5762  2.9358  2.9358  2.5678  2.5678  2.0699  2.0699  1.3267  1.3267  1.4263
  0.9931  0.9931  0.8266  0.8266  0.7915  0.7915  0.8747  0.7905  0.7273  0.5129
  0.5129  0.3302  0.3302  0.3472  0.3472  0.2139  0.2139  0.2055  0.1764  0.1201
  0.1604  0.0886  0.1263  0.0709  0.0709  0.0510  0.0172  0.0172  0.0115  0.0115
  0.0038  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.80711469
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.66015137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17841539
  PAW double counting   =     10800.37039932   -10825.23777588
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1575.38478561
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09769350 eV

  energy without entropy =     -237.09769350  energy(sigma->0) =     -237.09769350


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




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time      1.5370: real time      1.5498
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     35.0965: real time     35.3723
 BZINTS: Fermi energy:   -5.373751;  120.000000 electrons
         Band energy:-0.157663E+04;  BLOECHL correction:   -0.004419
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0164: real time      3.0344
    MIXING:  cpu time      0.2164: real time      0.2181
    --------------------------------------------
      LOOP:  cpu time     39.8786: real time     40.1869

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1752423E-01  (-0.3932857E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4940086 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.190920     -0.667032 electrons x Angstroem
 Tr[quadrupol]     -1484.724032

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140500 eV
 added-field ion interaction         15.515864 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97263E-01    rms(broyden)= 0.97263E-01
  rms(prec ) = 0.11071E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8333
  3.4290  3.1110  3.1110  2.9939  2.9939  2.1302  2.1302  1.4323  1.3139  1.3139
  0.9107  0.9107  0.8167  0.8167  0.8008  0.8008  0.8349  0.8349  0.7247  0.4073
  0.4073  0.5187  0.5187  0.3893  0.3893  0.2064  0.2382  0.2382  0.2555  0.1233
  0.1233  0.1329  0.1329  0.0875  0.0837  0.0449  0.0449  0.0306  0.0161  0.0161
  0.0036  0.0019  0.0103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.71510620
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.34177376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18000986
  PAW double counting   =     10800.42124336   -10825.28743681
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1576.63145652
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11521773 eV

  energy without entropy =     -237.11521773  energy(sigma->0) =     -237.11521773


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




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time      1.5389: real time      1.5472
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     34.6105: real time     34.9528
 BZINTS: Fermi energy:   -5.355704;  120.000000 electrons
         Band energy:-0.157890E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9807: real time      3.0015
    MIXING:  cpu time      0.2278: real time      0.2293
    --------------------------------------------
      LOOP:  cpu time     39.3659: real time     39.7388

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1866240E-01  (-0.4291091E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4911629 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.224486     -0.685833 electrons x Angstroem
 Tr[quadrupol]     -1487.077993

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148532 eV
 added-field ion interaction         15.953179 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13997E+00    rms(broyden)= 0.13997E+00
  rms(prec ) = 0.15416E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8413
  3.6031  3.1621  3.1621  3.0184  3.0184  2.0346  2.0346  1.5052  1.2721  1.2721
  1.2424  1.0474  0.7879  0.7879  0.7982  0.7982  0.7910  0.7910  0.7967  0.6525
  0.5198  0.4405  0.4405  0.3609  0.3609  0.2937  0.2937  0.3733  0.3733  0.2025
  0.1539  0.1539  0.0977  0.0853  0.0853  0.0841  0.0439  0.0206  0.0185  0.0185
  0.0094  0.0094  0.0020  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.14439035
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.49784994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15956597
  PAW double counting   =     10800.10117279   -10824.96722734
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.90302190
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13388013 eV

  energy without entropy =     -237.13388013  energy(sigma->0) =     -237.13388013


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




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time      1.5374: real time      1.5482
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     36.4193: real time     36.7229
 BZINTS: Fermi energy:   -5.355996;  120.000000 electrons
         Band energy:-0.157887E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9679: real time      2.9902
    MIXING:  cpu time      0.2101: real time      0.2127
    --------------------------------------------
      LOOP:  cpu time     41.1424: real time     41.4816

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4850536E-03  (-0.5395700E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4912241 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.224308     -0.685733 electrons x Angstroem
 Tr[quadrupol]     -1487.083818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148488 eV
 added-field ion interaction         15.950851 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14051E+00    rms(broyden)= 0.14051E+00
  rms(prec ) = 0.15467E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8804
  4.1164  3.0520  3.0520  2.7903  2.4819  1.9871  1.9871  1.6728  1.3584  1.2044
  1.2044  0.8052  0.8052  0.8666  0.8666  0.8731  0.7879  0.7879  0.7688  0.7023
  0.4038  0.4038  0.3906  0.3906  0.1759  0.2042  0.2042  0.0997  0.1598  0.1598
  0.1548  0.0467  0.0467  0.0709  0.0709  0.0232  0.0232  0.0132  0.0026  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.14210494
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.53034875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15960939
  PAW double counting   =     10800.10634542   -10824.97244227
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.86775374
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13339507 eV

  energy without entropy =     -237.13339507  energy(sigma->0) =     -237.13339507


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




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time      1.5368: real time      1.5460
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     34.1965: real time     34.4856
 BZINTS: Fermi energy:   -5.483660;  120.000000 electrons
         Band energy:-0.157537E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9740: real time      2.9943
    MIXING:  cpu time      0.2029: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time     38.9181: real time     39.2379

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4324854E-02  (-0.9314155E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5208443 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.122949     -0.628962 electrons x Angstroem
 Tr[quadrupol]     -1487.884391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124920 eV
 added-field ion interaction         14.630300 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66651E-01    rms(broyden)= 0.66644E-01
  rms(prec ) = 0.80914E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8790
  4.6423  2.9391  2.9391  2.7667  2.2802  2.2802  1.8449  1.6375  1.2545  1.2545
  1.2531  1.2531  0.5625  0.7908  0.7908  0.8438  0.7945  0.7208  0.7208  0.5426
  0.5426  0.6135  0.3593  0.3593  0.3996  0.3996  0.1698  0.1975  0.1700  0.1700
  0.1153  0.1049  0.0894  0.0894  0.0720  0.0248  0.0248  0.0094  0.0048  0.0048
  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.84512338
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.72698016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15625092
  PAW double counting   =     10800.56113997   -10825.43105441
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1575.37128958
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13771993 eV

  energy without entropy =     -237.13771993  energy(sigma->0) =     -237.13771993


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




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time      1.5440: real time      1.5525
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     37.9713: real time     38.2909
 BZINTS: Fermi energy:   -5.558007;  120.000000 electrons
         Band energy:-0.157380E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9671: real time      2.9850
    MIXING:  cpu time      0.2106: real time      0.2117
    --------------------------------------------
      LOOP:  cpu time     42.6996: real time     43.0467

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.3119004E-01  (-0.5332911E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5212816 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.067219     -0.597748 electrons x Angstroem
 Tr[quadrupol]     -1486.649021

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112828 eV
 added-field ion interaction         13.904227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68742E-01    rms(broyden)= 0.68741E-01
  rms(prec ) = 0.83194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8835
  4.7482  2.7712  2.7712  2.7726  2.2725  2.0833  2.0833  1.8072  0.5867  1.2491
  1.2491  1.2496  1.2496  0.9036  0.9036  0.6499  0.6499  0.7751  0.7751  0.7947
  0.7947  0.7228  0.3536  0.3536  0.4413  0.4413  0.3804  0.1752  0.1708  0.1708
  0.1698  0.1157  0.1064  0.1058  0.1058  0.0687  0.0190  0.0190  0.0269  0.0023
  0.0030  0.0142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.13114098
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.62717969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16727501
  PAW double counting   =     10801.83894497   -10826.71306409
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1573.79511709
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.16890997 eV

  energy without entropy =     -237.16890997  energy(sigma->0) =     -237.16890997


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




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time      1.5460: real time      1.5557
    SETDIJ:  cpu time      0.0098: real time      0.0098
     EDDAV:  cpu time     37.3225: real time     37.6372
 BZINTS: Fermi energy:   -5.563255;  120.000000 electrons
         Band energy:-0.157349E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      2.9787: real time      3.0011
    MIXING:  cpu time      0.2173: real time      0.2189
    --------------------------------------------
      LOOP:  cpu time     42.0776: real time     42.4260

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.1363075E-01  (-0.7920250E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5211160 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.038262     -0.581529 electrons x Angstroem
 Tr[quadrupol]     -1485.530465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.106789 eV
 added-field ion interaction         13.526962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69353E-01    rms(broyden)= 0.69352E-01
  rms(prec ) = 0.83780E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8845
  4.8529  2.8311  2.7664  2.7664  2.2718  2.0979  2.0979  1.7882  1.2919  1.2919
  1.2114  1.1287  1.1287  0.8789  0.8789  0.6896  0.6896  0.2815  0.2815  0.7851
  0.7851  0.7074  0.7074  0.5751  0.5751  0.3715  0.3715  0.4265  0.4265  0.1783
  0.2082  0.1633  0.1633  0.1004  0.0560  0.0560  0.0481  0.0481  0.0167  0.0167
  0.0169  0.0021  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75991557
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.57409158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17149979
  PAW double counting   =     10803.66569320   -10828.54245119
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1573.49219645
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.18254072 eV

  energy without entropy =     -237.18254072  energy(sigma->0) =     -237.18254072


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




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time      1.5462: real time      1.5548
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     36.2176: real time     36.4999
 BZINTS: Fermi energy:   -5.581472;  120.000000 electrons
         Band energy:-0.157300E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9682: real time      2.9867
    MIXING:  cpu time      0.2258: real time      0.2271
    --------------------------------------------
      LOOP:  cpu time     40.9655: real time     41.2763

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1070660E-01  (-0.2070435E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5210025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.018554     -0.570490 electrons x Angstroem
 Tr[quadrupol]     -1484.838426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.102773 eV
 added-field ion interaction         13.270198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69482E-01    rms(broyden)= 0.69482E-01
  rms(prec ) = 0.83967E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9044
  4.8730  2.9228  2.7778  2.7778  2.3446  2.0767  1.9865  1.9865  1.3865  1.3865
  1.2982  1.1622  1.1622  0.8419  0.8419  0.8771  0.8771  0.8338  0.8338  0.6818
  0.6818  0.7927  0.7145  0.4108  0.4108  0.4588  0.4588  0.3960  0.1988  0.1988
  0.1855  0.1944  0.1944  0.1373  0.1008  0.0697  0.0697  0.0815  0.0297  0.0297
  0.0324  0.0141  0.0018  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.50716739
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.82460590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17579124
  PAW double counting   =     10804.03055740   -10828.90895509
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1573.00229232
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.19324732 eV

  energy without entropy =     -237.19324732  energy(sigma->0) =     -237.19324732


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




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time      1.5469: real time      1.5553
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     36.1811: real time     36.4714
 BZINTS: Fermi energy:   -5.618044;  120.000000 electrons
         Band energy:-0.157281E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9855: real time      3.0036
    MIXING:  cpu time      0.2086: real time      0.2097
    --------------------------------------------
      LOOP:  cpu time     40.9305: real time     41.2484

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8833870E-02  (-0.1934040E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5207788 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.002471     -0.561482 electrons x Angstroem
 Tr[quadrupol]     -1483.961764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099553 eV
 added-field ion interaction         13.060660 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69531E-01    rms(broyden)= 0.69531E-01
  rms(prec ) = 0.84078E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9897
  3.2260  3.0213  2.7086  2.7086  2.5679  2.5679  2.4102  2.0905  1.4050  1.4050
  1.3170  1.1817  1.1817  1.0007  1.0007  0.9654  0.9654  0.8526  0.7601  0.7601
  0.7625  0.7008  0.7008  0.6461  0.3594  0.3594  0.4967  0.4967  0.1795  0.1705
  0.1705  0.1866  0.0973  0.0326  0.0326  0.0562  0.0274  0.0110  0.0027  0.0034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.30084973
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.82391418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17758360
  PAW double counting   =     10803.85824379   -10828.73733722
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1572.80659686
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.20208119 eV

  energy without entropy =     -237.20208119  energy(sigma->0) =     -237.20208119


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




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time      1.5405: real time      1.5490
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     35.0968: real time     35.4043
 BZINTS: Fermi energy:   -5.554354;  120.000000 electrons
         Band energy:-0.158258E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9632: real time      2.9843
    MIXING:  cpu time      0.2040: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time     39.8113: real time     40.1496

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1411401E-01  (-0.6225553E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5226447 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.052791     -0.589666 electrons x Angstroem
 Tr[quadrupol]     -1489.187704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109798 eV
 added-field ion interaction         13.716246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65690E-01    rms(broyden)= 0.65690E-01
  rms(prec ) = 0.81342E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0208
  3.3656  3.3656  3.2907  2.7443  2.5852  2.5852  2.1114  2.1114  1.4255  1.4255
  1.0061  1.0061  1.3602  1.3602  1.1391  1.1391  0.9467  0.9467  1.0070  0.7699
  0.7699  0.3903  0.3903  0.7842  0.6445  0.6445  0.6875  0.5027  0.5027  0.1549
  0.1470  0.1470  0.1617  0.0654  0.0654  0.0290  0.0290  0.0024  0.0034  0.0111
  0.0303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.94619072
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.60194136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09292364
  PAW double counting   =     10801.40137380   -10826.27147127
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.58413267
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.18796719 eV

  energy without entropy =     -237.18796719  energy(sigma->0) =     -237.18796719


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




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time      1.5405: real time      1.5493
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     33.7883: real time     34.0552
 BZINTS: Fermi energy:   -5.646469;  120.000000 electrons
         Band energy:-0.158158E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      2.9746: real time      3.0088
    MIXING:  cpu time      0.2123: real time      0.2135
    --------------------------------------------
      LOOP:  cpu time     38.5235: real time     38.8347

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3659370E-01  (-0.3051052E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5226374 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.995192     -0.557405 electrons x Angstroem
 Tr[quadrupol]     -1487.478248

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098113 eV
 added-field ion interaction         12.965828 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66822E-01    rms(broyden)= 0.66822E-01
  rms(prec ) = 0.82507E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0276
  3.3744  3.3744  3.3054  2.6766  2.5908  2.5908  2.2930  1.9132  1.9132  1.4475
  1.4475  1.0284  1.0284  1.3470  1.1492  1.1492  0.9501  0.9501  0.8967  0.8967
  0.7744  0.7744  0.6596  0.6596  0.4100  0.4100  0.6911  0.6510  0.1667  0.5209
  0.4159  0.1756  0.1526  0.1526  0.0503  0.0503  0.0344  0.0344  0.0021  0.0034
  0.0114  0.0378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20745815
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.90508410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09823613
  PAW double counting   =     10801.84264967   -10826.71796552
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.57894516
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.22456089 eV

  energy without entropy =     -237.22456089  energy(sigma->0) =     -237.22456089


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




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time      1.5434: real time      1.5520
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.8720: real time     35.1661
 BZINTS: Fermi energy:   -5.615367;  120.000000 electrons
         Band energy:-0.158150E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9594: real time      2.9869
    MIXING:  cpu time      0.2185: real time      0.2204
    --------------------------------------------
      LOOP:  cpu time     39.6008: real time     39.9330

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1186607E-01  (-0.1048600E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5215233 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.993275     -0.556332 electrons x Angstroem
 Tr[quadrupol]     -1485.413207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097735 eV
 added-field ion interaction         12.940853 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67300E-01    rms(broyden)= 0.67300E-01
  rms(prec ) = 0.82496E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0499
  3.4854  3.4854  3.1954  2.7518  2.6920  2.6920  2.4522  2.0477  2.0477  1.4334
  1.4334  1.3848  1.2652  1.2652  0.9894  0.9894  0.9433  0.9433  0.9088  0.9088
  0.4224  0.4224  0.8316  0.8316  0.7067  0.7067  0.6872  0.6872  0.6907  0.5135
  0.4550  0.1282  0.1402  0.1402  0.1717  0.1717  0.0477  0.0192  0.0192  0.0065
  0.0022  0.0113  0.0196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18286019
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.95693996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10710812
  PAW double counting   =     10800.99661322   -10825.87216462
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.49926171
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.21269481 eV

  energy without entropy =     -237.21269481  energy(sigma->0) =     -237.21269481


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




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time      1.5413: real time      1.5512
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     34.4371: real time     34.7191
 BZINTS: Fermi energy:   -5.603760;  120.000000 electrons
         Band energy:-0.158196E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9862: real time      3.0054
    MIXING:  cpu time      0.2260: real time      0.2273
    --------------------------------------------
      LOOP:  cpu time     39.1980: real time     39.5105

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.2095354E-01  (-0.9993099E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5210544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.015754     -0.568922 electrons x Angstroem
 Tr[quadrupol]     -1483.912685

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.102209 eV
 added-field ion interaction         13.233717 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66881E-01    rms(broyden)= 0.66881E-01
  rms(prec ) = 0.81703E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0855
  3.8288  3.8288  3.2448  3.2448  2.6342  2.5907  2.5907  2.1497  2.1497  1.6851
  1.3993  1.3993  1.0143  1.0143  1.2311  1.2311  1.0667  1.0667  0.9414  0.9414
  0.7801  0.7801  0.8401  0.8401  0.3914  0.3914  0.6603  0.6603  0.6847  0.6847
  0.4579  0.4579  0.1421  0.1397  0.1397  0.1701  0.1621  0.0423  0.0208  0.0208
  0.0201  0.0130  0.0023  0.0051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.47125077
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.76522848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10987638
  PAW double counting   =     10800.37478117   -10825.24873345
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.96277761
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.19174127 eV

  energy without entropy =     -237.19174127  energy(sigma->0) =     -237.19174127


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




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time      1.5447: real time      1.5534
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     36.6946: real time     36.9764
 BZINTS: Fermi energy:   -5.590574;  120.000000 electrons
         Band energy:-0.158178E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9714: real time      2.9892
    MIXING:  cpu time      0.2093: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time     41.4271: real time     41.7366

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1117559E-02  (-0.4122123E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5205842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.006114     -0.563523 electrons x Angstroem
 Tr[quadrupol]     -1482.224172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100278 eV
 added-field ion interaction         13.108127 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67403E-01    rms(broyden)= 0.67403E-01
  rms(prec ) = 0.81958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1512
  3.2596  3.2596  2.9021  2.9021  2.5693  2.5693  2.4977  2.1362  2.1362  1.7379
  1.5763  1.5763  0.8992  0.8992  1.2352  1.2352  0.1818  1.2560  0.0024  0.0167
  0.0167  0.1193  0.1193  0.0982  0.1785  0.1785  0.8595  0.8595  0.4263  0.4263
  0.8365  0.8365  0.6618  0.6618  0.8721  0.8721  0.9006  0.9006  0.6885  0.6885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.34759160
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.82484677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11577645
  PAW double counting   =     10800.71760322   -10825.59377797
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.78429530
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.19285883 eV

  energy without entropy =     -237.19285883  energy(sigma->0) =     -237.19285883


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




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time      1.5639: real time      1.5725
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.0155: real time     34.2786
 BZINTS: Fermi energy:   -5.586840;  120.000000 electrons
         Band energy:-0.158059E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9902: real time      3.0086
    MIXING:  cpu time      0.2029: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time     38.7799: real time     39.0712

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1350749E-01  (-0.1086238E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5172793 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.941087     -0.527101 electrons x Angstroem
 Tr[quadrupol]     -1472.757896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.087735 eV
 added-field ion interaction         12.260918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86418E-01    rms(broyden)= 0.86418E-01
  rms(prec ) = 0.97738E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1664
  3.2521  3.2521  2.9369  2.9369  2.6370  2.6370  2.4960  2.1471  2.1471  1.7660
  1.1382  1.1382  1.5017  1.5017  1.2330  1.2330  1.3450  1.3450  0.1727  0.0036
  0.0129  0.0129  0.1021  0.1021  0.0909  0.1614  0.1614  0.8371  0.8371  0.4878
  0.4878  0.6617  0.6617  0.7972  0.7972  0.8255  0.8255  0.8904  0.8904  0.6802
  0.6802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.51292621
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.23222528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15428577
  PAW double counting   =     10801.79706521   -10826.67618485
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.59132333
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.20636632 eV

  energy without entropy =     -237.20636632  energy(sigma->0) =     -237.20636632


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




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time      1.5595: real time      1.5691
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.6593: real time     34.9487
 BZINTS: Fermi energy:   -5.536291;  120.000000 electrons
         Band energy:-0.158106E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9734: real time      2.9905
    MIXING:  cpu time      0.2127: real time      0.2139
    --------------------------------------------
      LOOP:  cpu time     39.4123: real time     39.7295

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.4049926E-02  (-0.3642323E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5173137 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.940244     -0.526629 electrons x Angstroem
 Tr[quadrupol]     -1472.451769

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.087578 eV
 added-field ion interaction         12.249935 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86432E-01    rms(broyden)= 0.86432E-01
  rms(prec ) = 0.97649E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1606
  3.2698  3.2698  2.9718  2.9718  2.5870  2.5870  2.5007  2.1601  2.1601  1.9444
  1.6168  1.5123  1.5123  1.0480  1.0480  1.2090  1.2090  0.1662  1.2406  0.0023
  0.0122  0.0122  0.1113  0.1113  0.0928  0.1681  0.1681  0.8255  0.8255  0.3609
  0.9279  0.9279  0.8493  0.8493  0.7178  0.7178  0.6564  0.6564  0.7553  0.7553
  0.6285  0.6285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.50210026
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.74683972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15363835
  PAW double counting   =     10802.60629274   -10827.48657972
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.06001825
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.20231639 eV

  energy without entropy =     -237.20231639  energy(sigma->0) =     -237.20231639


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




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time      1.5594: real time      1.5680
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     33.7860: real time     34.0598
 BZINTS: Fermi energy:   -5.566021;  120.000000 electrons
         Band energy:-0.158230E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      3.2284: real time      3.2862
    MIXING:  cpu time      0.2267: real time      0.2322
    --------------------------------------------
      LOOP:  cpu time     38.8081: real time     39.1537

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1552966E-01  (-0.7044556E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5175122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.954936     -0.534858 electrons x Angstroem
 Tr[quadrupol]     -1471.953022

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.090336 eV
 added-field ion interaction         12.441350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82519E-01    rms(broyden)= 0.82519E-01
  rms(prec ) = 0.93942E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1893
  3.3464  3.3464  2.9550  2.9550  2.6056  2.6056  2.3502  2.3502  2.2759  2.2759
  1.1795  1.1795  1.6427  1.6427  1.6639  1.2183  1.2183  1.2438  0.0880  0.0025
  0.0137  0.0137  0.0794  0.1275  0.1275  0.2890  0.2890  0.8074  0.8074  0.3110
  0.6612  0.6612  0.7835  0.7835  0.8513  0.8513  0.9154  0.9154  0.8679  0.8679
  0.5861  0.6926  0.6926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.69075742
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.67512481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14700590
  PAW double counting   =     10803.97056136   -10828.85061486
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.29846169
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.18678673 eV

  energy without entropy =     -237.18678673  energy(sigma->0) =     -237.18678673


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




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time      1.5543: real time      1.5676
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.2371: real time     34.5411
 BZINTS: Fermi energy:   -5.466561;  120.000000 electrons
         Band energy:-0.158547E+04;  BLOECHL correction:   -0.002797
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      3.0132: real time      3.0308
    MIXING:  cpu time      0.2277: real time      0.2295
    --------------------------------------------
      LOOP:  cpu time     39.0444: real time     39.3813

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.6251839E-01  (-0.1291258E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5105129 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.027997     -0.575779 electrons x Angstroem
 Tr[quadrupol]     -1470.282310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.104688 eV
 added-field ion interaction         13.393219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80289E-01    rms(broyden)= 0.80288E-01
  rms(prec ) = 0.81989E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1759
  3.3366  3.3366  3.0390  3.0390  2.6430  2.6430  2.4192  2.4192  2.3015  2.3015
  1.8290  1.1575  1.1575  1.5308  1.5308  1.2158  1.2158  0.8638  0.8638  0.0860
  0.0025  0.0153  0.0153  0.2319  0.2319  0.0595  0.1681  0.1681  0.4779  0.4779
  0.5685  0.5685  0.7965  0.7965  0.9560  0.9307  0.9307  0.8923  0.8923  0.8243
  0.8243  0.5628  0.6742  0.7450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.62827467
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.37160884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13864791
  PAW double counting   =     10804.38260796   -10829.25763332
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.47364666
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12426834 eV

  energy without entropy =     -237.12426834  energy(sigma->0) =     -237.12426834


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




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time      1.5511: real time      1.5591
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     35.8025: real time     36.0908
 BZINTS: Fermi energy:   -5.477451;  120.000000 electrons
         Band energy:-0.158523E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      2.9870: real time      3.0057
    MIXING:  cpu time      0.2110: real time      0.2122
    --------------------------------------------
      LOOP:  cpu time     40.5610: real time     40.8772

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1124125E-01  (-0.1987765E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5186172 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.049912     -0.588054 electrons x Angstroem
 Tr[quadrupol]     -1472.331851

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109199 eV
 added-field ion interaction         13.678738 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64339E-01    rms(broyden)= 0.64339E-01
  rms(prec ) = 0.77082E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2222
  3.2480  3.2480  2.8057  2.8057  2.6448  2.5073  2.5073  2.4069  2.2375  2.2375
  1.9226  1.8204  0.9171  0.9171  1.3695  1.3695  0.4940  0.4940  0.0178  0.0178
  0.0043  0.1263  0.2208  0.2208  0.3730  0.3730  1.0188  1.0188  0.8679  0.8679
  0.7442  0.7442  0.9010  0.9010  0.8844  0.7668  0.7668  0.6716  0.6716  0.7576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.90928214
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.87195361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13202759
  PAW double counting   =     10804.57647016   -10829.45355936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.23438395
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11302709 eV

  energy without entropy =     -237.11302709  energy(sigma->0) =     -237.11302709


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




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time      1.5639: real time      1.5728
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.5678: real time     35.8708
 BZINTS: Fermi energy:   -5.395994;  120.000000 electrons
         Band energy:-0.158208E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9712: real time      2.9887
    MIXING:  cpu time      0.2001: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time     40.3110: real time     40.6430

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2683544E-01  (-0.9131973E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4924929 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.263235     -0.707536 electrons x Angstroem
 Tr[quadrupol]     -1484.372540

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158081 eV
 added-field ion interaction         16.458017 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13193E+00    rms(broyden)= 0.13192E+00
  rms(prec ) = 0.14515E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2213
  3.2735  3.2735  2.8826  2.6962  2.6962  2.6863  2.5819  2.4146  2.3089  2.3089
  1.9235  1.6257  0.8675  0.8675  1.3937  1.3937  0.5109  0.5109  0.0183  0.0183
  0.0042  0.1242  0.2187  0.2187  0.3621  0.3621  0.9061  0.9061  0.9825  0.9825
  1.0144  0.8976  0.8976  0.8934  0.7223  0.7223  0.7613  0.7613  0.7137  0.7137
  0.6576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63967902
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.77329263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12457534
  PAW double counting   =     10805.09436141   -10829.97645115
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.07782447
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13986253 eV

  energy without entropy =     -237.13986253  energy(sigma->0) =     -237.13986253


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




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time      1.5856: real time      1.5968
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.0677: real time     34.3269
 BZINTS: Fermi energy:   -5.436137;  120.000000 electrons
         Band energy:-0.157750E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9828: real time      3.0010
    MIXING:  cpu time      0.2112: real time      0.2124
    --------------------------------------------
      LOOP:  cpu time     38.8548: real time     39.1448

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4651810E-01  (-0.2723311E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5185341 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.263422     -0.707640 electrons x Angstroem
 Tr[quadrupol]     -1490.431173

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158128 eV
 added-field ion interaction         16.460450 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64788E-01    rms(broyden)= 0.64784E-01
  rms(prec ) = 0.79180E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2321
  3.2975  3.2975  2.9384  2.8063  2.6189  2.6189  2.6093  2.4345  2.4345  2.4022
  1.9489  1.7323  1.7323  0.9037  0.9037  1.3830  1.3830  0.5015  0.5015  0.0096
  0.0096  0.0032  0.1786  0.1786  0.1804  0.2682  0.8812  0.8812  0.9835  0.9835
  0.3812  0.9003  0.9003  0.7241  0.7241  0.7594  0.7594  0.9125  0.5485  0.6607
  0.6607  0.8136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.64206493
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.32712289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13254643
  PAW double counting   =     10799.65763123   -10824.52869466
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1577.49885942
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09334444 eV

  energy without entropy =     -237.09334444  energy(sigma->0) =     -237.09334444


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




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time      1.6011: real time      1.6098
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     35.8082: real time     36.0998
 BZINTS: Fermi energy:   -5.443885;  120.000000 electrons
         Band energy:-0.157589E+04;  BLOECHL correction:   -0.006393
       DOS:  cpu time      0.0076: real time      0.0077
    CHARGE:  cpu time      3.0131: real time      3.0326
    MIXING:  cpu time      0.2210: real time      0.2224
    --------------------------------------------
      LOOP:  cpu time     40.6551: real time     40.9764

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3612474E-01  (-0.2979132E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4992834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.350012     -0.756139 electrons x Angstroem
 Tr[quadrupol]     -1495.975504

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180546 eV
 added-field ion interaction         17.588582 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56168E-01    rms(broyden)= 0.56168E-01
  rms(prec ) = 0.74650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2082
  3.1727  3.1727  3.0921  3.0921  2.6127  2.6127  2.5506  2.5506  2.3676  2.3676
  0.9357  0.9357  1.6808  1.6808  1.6875  0.5238  0.5238  1.2483  1.2483  0.0017
  0.0074  0.0702  0.0702  0.2161  0.2161  0.2124  0.2854  0.9021  0.9021  1.0313
  1.0313  1.0670  0.4056  0.7698  0.7698  0.8571  0.8571  0.8298  0.7434  0.7434
  0.5901  0.6594  0.6594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.74777925
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90337.06369513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11769074
  PAW double counting   =     10799.77280122   -10824.64719120
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1575.88594399
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12946917 eV

  energy without entropy =     -237.12946917  energy(sigma->0) =     -237.12946917


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




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time      1.5834: real time      1.5922
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     34.0558: real time     34.3251
 BZINTS: Fermi energy:   -5.424143;  120.000000 electrons
         Band energy:-0.158015E+04;  BLOECHL correction:   -0.006805
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0133: real time      3.0323
    MIXING:  cpu time      0.2242: real time      0.2258
    --------------------------------------------
      LOOP:  cpu time     38.8898: real time     39.1885

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.2813562E-01  (-0.8175764E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4988356 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.259357     -0.705364 electrons x Angstroem
 Tr[quadrupol]     -1486.403295

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157112 eV
 added-field ion interaction         16.407491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12919E+00    rms(broyden)= 0.12919E+00
  rms(prec ) = 0.13856E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1826
  3.3467  3.3467  2.8111  2.8111  2.6754  2.6754  2.4212  2.4212  2.4100  2.4100
  0.7581  0.7581  1.8431  1.6283  1.6283  1.3377  1.3377  0.7545  0.7545  0.0492
  0.0492  0.0001  0.1025  0.1025  0.1047  0.2572  0.2572  1.0460  1.0460  1.0110
  0.8422  0.8422  0.9260  0.9260  0.3645  0.3645  0.6985  0.6985  0.7742  0.7742
  0.7887  0.6594  0.6594  0.5621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.59012140
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.61982384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11769970
  PAW double counting   =     10799.70183189   -10824.57083743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.14941521
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10133355 eV

  energy without entropy =     -237.10133355  energy(sigma->0) =     -237.10133355


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




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time      1.5797: real time      1.5883
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     34.6716: real time     34.9736
 BZINTS: Fermi energy:   -5.444281;  120.000000 electrons
         Band energy:-0.158203E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9817: real time      2.9997
    MIXING:  cpu time      0.2117: real time      0.2129
    --------------------------------------------
      LOOP:  cpu time     39.4520: real time     39.7818

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1357697E-01  (-0.6027101E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5201927 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.196440     -0.670124 electrons x Angstroem
 Tr[quadrupol]     -1486.818094

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.141806 eV
 added-field ion interaction         15.587774 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62473E-01    rms(broyden)= 0.62472E-01
  rms(prec ) = 0.77372E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1932
  3.2270  3.2270  3.0270  2.6960  2.6960  2.6219  2.1814  2.1814  2.2424  2.2424
  0.8050  0.8050  1.7570  1.6538  1.6538  1.2381  1.0115  1.0115  0.9001  0.9001
  0.0744  0.0744  0.0010  0.0344  0.0539  0.1465  0.2740  0.2740  0.4670  0.4670
  0.9881  0.9881  0.9802  0.5817  0.5817  0.7098  0.7098  0.7679  0.7679  0.7095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.78571085
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.91803916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09481731
  PAW double counting   =     10800.04092761   -10824.91428209
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.03313499
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11491052 eV

  energy without entropy =     -237.11491052  energy(sigma->0) =     -237.11491052


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




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time      1.5852: real time      1.5937
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     34.1883: real time     34.5132
 BZINTS: Fermi energy:   -5.426276;  120.000000 electrons
         Band energy:-0.158145E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      2.9832: real time      3.0006
    MIXING:  cpu time      0.2047: real time      0.2059
    --------------------------------------------
      LOOP:  cpu time     38.9690: real time     39.3211

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1274543E-01  (-0.1195579E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5201521 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.230374     -0.689130 electrons x Angstroem
 Tr[quadrupol]     -1487.661260

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149964 eV
 added-field ion interaction         16.029886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62001E-01    rms(broyden)= 0.62001E-01
  rms(prec ) = 0.77002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1982
  3.0292  3.0292  2.9876  2.7096  2.7096  2.7331  2.2630  2.2630  2.3579  2.3579
  1.8949  1.6815  1.6815  0.7547  0.7547  1.1427  1.1427  0.0803  0.0803  0.0008
  0.0181  0.1017  0.1557  0.3056  0.3056  0.8499  0.8499  0.7453  0.7453  1.1614
  1.0393  1.0393  0.3692  0.6694  0.6694  0.9389  0.6575  0.6575  0.7523  0.7523
  0.6882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.21966499
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.92073750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09349081
  PAW double counting   =     10800.62174087   -10825.49597991
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.44943429
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10216510 eV

  energy without entropy =     -237.10216510  energy(sigma->0) =     -237.10216510


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




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time      1.5956: real time      1.6048
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     36.4476: real time     36.7284
 BZINTS: Fermi energy:   -5.454165;  120.000000 electrons
         Band energy:-0.158074E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9717: real time      2.9898
    MIXING:  cpu time      0.2092: real time      0.2104
    --------------------------------------------
      LOOP:  cpu time     41.2314: real time     41.5407

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6437558E-02  (-0.6679868E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5205657 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.273824     -0.713467 electrons x Angstroem
 Tr[quadrupol]     -1489.702756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160742 eV
 added-field ion interaction         16.595970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63355E-01    rms(broyden)= 0.63355E-01
  rms(prec ) = 0.78380E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2002
  3.1942  2.8297  2.8297  2.7327  2.6579  2.6579  2.5124  2.2988  2.2988  2.2844
  2.2844  0.6449  0.6449  1.7231  1.7231  1.1912  1.1912  0.0888  0.0888  0.0015
  0.0150  0.0938  0.1760  0.2863  0.2863  0.7613  0.7613  0.9926  0.9926  1.1371
  1.1371  0.3500  0.6593  0.6593  0.9590  0.9590  0.7300  0.7300  0.7845  0.7845
  0.7080  0.5693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.77496996
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.17055013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08770628
  PAW double counting   =     10799.16643562   -10824.04074633
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.74263288
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09572754 eV

  energy without entropy =     -237.09572754  energy(sigma->0) =     -237.09572754


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




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time      1.6030: real time      1.6116
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     34.4473: real time     34.7108
 BZINTS: Fermi energy:   -5.450930;  120.000000 electrons
         Band energy:-0.158011E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9854: real time      3.0032
    MIXING:  cpu time      0.2177: real time      0.2197
    --------------------------------------------
      LOOP:  cpu time     39.2606: real time     39.5526

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1085249E-02  (-0.1027224E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5204999 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.288518     -0.721697 electrons x Angstroem
 Tr[quadrupol]     -1490.697744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164472 eV
 added-field ion interaction         16.787412 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63774E-01    rms(broyden)= 0.63774E-01
  rms(prec ) = 0.78892E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2151
  3.2358  2.8478  2.8478  2.9013  2.6493  2.6493  2.6393  2.3636  2.3636  2.3370
  2.1221  1.6160  1.6160  1.6862  1.6862  1.0166  1.0166  0.5222  0.5222  0.0009
  0.0169  0.1427  0.1427  0.1032  0.1032  0.4727  0.4727  0.2718  0.2718  0.7798
  0.7798  0.4668  0.4668  1.1079  1.0648  1.0648  0.9808  0.9808  0.9743  0.7229
  0.7229  0.7926  0.7070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.96268242
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.99020746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08536897
  PAW double counting   =     10798.66296245   -10823.53779707
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.10891205
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09681279 eV

  energy without entropy =     -237.09681279  energy(sigma->0) =     -237.09681279


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




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time      1.6061: real time      1.6153
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     36.6673: real time     36.9524
 BZINTS: Fermi energy:   -5.452534;  120.000000 electrons
         Band energy:-0.157959E+04;  BLOECHL correction:   -0.001513
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      2.9982: real time      3.0160
    MIXING:  cpu time      0.2262: real time      0.2275
    --------------------------------------------
      LOOP:  cpu time     41.5103: real time     41.8237

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4075868E-02  (-0.2743150E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5133920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.324116     -0.741635 electrons x Angstroem
 Tr[quadrupol]     -1492.138863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173685 eV
 added-field ion interaction         17.251196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50131E-01    rms(broyden)= 0.50131E-01
  rms(prec ) = 0.61781E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2229
  3.0756  3.0756  3.1072  2.3467  2.3467  2.8144  2.7165  2.7165  2.4537  2.4537
  2.2169  1.8628  1.8628  1.5584  1.5584  0.5642  0.5642  1.0188  1.0188  0.5695
  0.5695  0.0736  0.0736  0.0023  0.0159  0.0837  0.1427  0.2909  0.2909  0.7984
  0.7984  1.0584  1.0584  1.0771  1.0771  0.3970  0.7293  0.7293  0.6258  0.6258
  0.9004  0.9004  0.7944  0.7944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.41725292
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.95110343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08149672
  PAW double counting   =     10798.51548670   -10823.39000320
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.59495657
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09273692 eV

  energy without entropy =     -237.09273692  energy(sigma->0) =     -237.09273692


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




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time      1.6011: real time      1.6103
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.6695: real time     34.9373
 BZINTS: Fermi energy:   -5.450604;  120.000000 electrons
         Band energy:-0.158037E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9839: real time      3.0023
    MIXING:  cpu time      0.2097: real time      0.2108
    --------------------------------------------
      LOOP:  cpu time     39.4721: real time     39.7686

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.3258276E-02  (-0.6020328E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5205775 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.302849     -0.729723 electrons x Angstroem
 Tr[quadrupol]     -1490.951094

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168151 eV
 added-field ion interaction         16.974123 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63612E-01    rms(broyden)= 0.63612E-01
  rms(prec ) = 0.78688E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2660
  3.4412  3.4412  2.3712  2.3712  2.7521  2.7521  2.9426  2.6732  2.2003  2.2003
  2.2659  2.0695  1.7098  1.7098  0.5531  0.5531  1.1879  1.1879  1.0091  1.0091
  0.8244  0.8244  0.0903  0.0903  0.0001  0.0102  0.1074  0.1838  0.2788  0.2788
  0.9902  0.9902  1.0027  0.6696  0.6696  0.8421  0.5410  0.5410  0.6526  0.6526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.14571499
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.90626481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08090739
  PAW double counting   =     10798.27698664   -10823.15047416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.36543864
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08947864 eV

  energy without entropy =     -237.08947864  energy(sigma->0) =     -237.08947864


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




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time      1.6012: real time      1.6100
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.4603: real time     34.7357
 BZINTS: Fermi energy:   -5.448030;  120.000000 electrons
         Band energy:-0.157983E+04;  BLOECHL correction:   -0.002831
       DOS:  cpu time      0.0077: real time      0.0079
    CHARGE:  cpu time      3.0033: real time      3.0213
    MIXING:  cpu time      0.2012: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time     39.2782: real time     39.5817

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1988249E-02  (-0.6915846E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4926702 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.320456     -0.739585 electrons x Angstroem
 Tr[quadrupol]     -1490.960636

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172727 eV
 added-field ion interaction         17.203520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85895E-01    rms(broyden)= 0.85892E-01
  rms(prec ) = 0.96155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2747
  3.3786  3.3786  2.9004  2.9004  2.8965  2.3667  2.3667  2.6537  2.2600  2.2600
  2.1477  2.1477  1.3212  1.3212  1.6186  1.6186  1.4402  0.5811  0.5811  1.0197
  1.0197  0.0163  0.0001  0.0033  0.2589  0.2589  0.1010  0.1213  0.2044  1.0220
  1.0220  0.7450  0.7450  0.9323  0.9323  0.5775  0.5775  0.7156  0.7156  0.4725
  0.6639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.37053622
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.67565969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08359641
  PAW double counting   =     10798.11457795   -10822.98732415
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.82628359
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09146689 eV

  energy without entropy =     -237.09146689  energy(sigma->0) =     -237.09146689


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




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time      1.6047: real time      1.6130
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.5222: real time     33.7949
 BZINTS: Fermi energy:   -5.448987;  120.000000 electrons
         Band energy:-0.157970E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9749: real time      2.9963
    MIXING:  cpu time      0.2086: real time      0.2099
    --------------------------------------------
      LOOP:  cpu time     38.3177: real time     38.6214

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3041906E-02  (-0.2753807E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5198212 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.290430     -0.722768 electrons x Angstroem
 Tr[quadrupol]     -1490.094415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164961 eV
 added-field ion interaction         16.812322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64237E-01    rms(broyden)= 0.64235E-01
  rms(prec ) = 0.79146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2883
  3.3771  3.3771  3.2868  2.8493  2.8493  2.6627  2.4642  2.4642  2.4580  2.0957
  2.0957  2.1321  1.4677  1.4677  1.6741  1.6741  1.5199  0.5526  0.5526  1.0744
  1.0744  0.8612  0.8612  0.9980  0.9520  0.9520  0.8271  0.8271  0.3642  0.3642
  0.6103  0.6103  0.6575  0.6575  0.6478  0.3325  0.1788  0.0154  0.0001  0.0034
  0.1005  0.1169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.98710408
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.42437033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08868766
  PAW double counting   =     10798.11339021   -10822.98552037
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.70288998
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09450880 eV

  energy without entropy =     -237.09450880  energy(sigma->0) =     -237.09450880


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




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time      1.5994: real time      1.6097
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     35.0946: real time     35.3624
 BZINTS: Fermi energy:   -5.460174;  120.000000 electrons
         Band energy:-0.157938E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      3.1303: real time      3.2262
    MIXING:  cpu time      0.2313: real time      0.2328
    --------------------------------------------
      LOOP:  cpu time     40.0637: real time     40.4393

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.4965982E-02  (-0.3734691E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5195413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.306036     -0.731509 electrons x Angstroem
 Tr[quadrupol]     -1490.598983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168975 eV
 added-field ion interaction         17.015646 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64579E-01    rms(broyden)= 0.64579E-01
  rms(prec ) = 0.79381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2948
  3.5548  3.5548  3.3414  2.7843  2.7843  2.5884  2.5884  2.6476  2.3942  2.1221
  2.1221  2.1978  1.7866  1.7866  1.4920  1.4920  1.5855  0.5204  0.5204  0.7454
  0.7454  1.0621  1.0621  0.0007  0.0158  0.0033  0.1890  0.1890  0.1169  0.1169
  1.1273  0.9910  0.9910  0.2907  0.9048  0.9048  0.6709  0.6709  0.6938  0.6938
  0.5411  0.5411  0.5439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.18641403
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.94513203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08926882
  PAW double counting   =     10798.03069155   -10822.90165583
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.37821931
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08954282 eV

  energy without entropy =     -237.08954282  energy(sigma->0) =     -237.08954282


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




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time      1.6148: real time      1.6280
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     36.4602: real time     36.7464
 BZINTS: Fermi energy:   -5.449118;  120.000000 electrons
         Band energy:-0.157941E+04;  BLOECHL correction:   -0.007184
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      3.0200: real time      3.0393
    MIXING:  cpu time      0.2248: real time      0.2261
    --------------------------------------------
      LOOP:  cpu time     41.3348: real time     41.6550

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8905098E-02  (-0.7894211E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4985839 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.321503     -0.740172 electrons x Angstroem
 Tr[quadrupol]     -1490.949680

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173001 eV
 added-field ion interaction         17.217162 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11054E+00    rms(broyden)= 0.11054E+00
  rms(prec ) = 0.11709E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2867
  3.6274  3.6274  3.1790  3.1790  3.2486  2.6247  2.4835  2.4835  2.4686  1.7727
  1.7727  2.2082  1.7357  1.7357  1.8228  1.7205  1.7205  1.0854  1.0854  0.8030
  0.8030  0.6305  0.6305  1.1439  0.1386  0.1386  0.0010  0.0047  0.0128  0.0382
  0.0930  0.9659  0.9659  0.2604  0.3301  0.8849  0.6547  0.6547  0.8077  0.7193
  0.7193  0.5494  0.5494  0.5327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.38390421
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.11979821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08791504
  PAW double counting   =     10798.26506253   -10823.13514651
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.40947492
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09844792 eV

  energy without entropy =     -237.09844792  energy(sigma->0) =     -237.09844792


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




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time      1.6046: real time      1.6136
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     33.3672: real time     33.6185
 BZINTS: Fermi energy:   -5.453306;  120.000000 electrons
         Band energy:-0.157981E+04;  BLOECHL correction:   -0.004656
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0095: real time      3.0279
    MIXING:  cpu time      0.2099: real time      0.2110
    --------------------------------------------
      LOOP:  cpu time     38.2045: real time     38.4843

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.5357797E-02  (-0.6678589E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5058333 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.315750     -0.736949 electrons x Angstroem
 Tr[quadrupol]     -1490.963721

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171498 eV
 added-field ion interaction         17.142202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71411E-01    rms(broyden)= 0.71411E-01
  rms(prec ) = 0.73233E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2940
  3.6266  3.6266  3.3490  3.3490  1.9533  1.9533  2.7078  2.5400  2.2512  2.2512
  2.2180  2.2180  1.8463  1.8463  1.5481  1.2474  1.2474  0.8892  0.8892  0.9166
  0.9166  0.9728  0.9728  0.6034  0.6034  0.3873  0.3873  0.7508  0.7508  0.6404
  0.6404  0.5508  0.4428  0.3328  0.1648  0.0743  0.0743  0.0184  0.0001  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.31044743
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.64226116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08608663
  PAW double counting   =     10798.24487090   -10823.11495027
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.80637359
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09309012 eV

  energy without entropy =     -237.09309012  energy(sigma->0) =     -237.09309012


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




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time      1.6088: real time      1.6172
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     32.8581: real time     33.1307
 BZINTS: Fermi energy:   -5.440630;  120.000000 electrons
         Band energy:-0.157902E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.9849: real time      3.0030
    MIXING:  cpu time      0.2032: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time     37.6623: real time     37.9625

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1371532E-01  (-0.3607550E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5202398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.271195     -0.711994 electrons x Angstroem
 Tr[quadrupol]     -1490.086885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160080 eV
 added-field ion interaction         16.561721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64196E-01    rms(broyden)= 0.64195E-01
  rms(prec ) = 0.79337E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3037
  3.9036  3.9036  3.3067  3.3067  2.5605  2.5605  2.2934  2.2934  1.7852  1.7852
  2.1586  2.1586  1.8831  1.8831  1.3090  1.3090  1.4789  1.2244  1.2244  0.7012
  0.7012  0.6273  0.6273  1.0445  1.0445  0.3111  0.3111  0.0183  0.0021  0.0016
  0.0764  0.0764  0.1380  0.8542  0.8542  0.7476  0.7476  0.6686  0.6686  0.4985
  0.4045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.74138448
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.87172055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08747310
  PAW double counting   =     10799.24638245   -10824.12260096
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.01681390
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10680544 eV

  energy without entropy =     -237.10680544  energy(sigma->0) =     -237.10680544


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




--------------------------------------- Iteration      1( 393)  ---------------------------------------


    POTLOK:  cpu time      1.6139: real time      1.6226
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     35.0849: real time     35.3732
 BZINTS: Fermi energy:   -5.459467;  120.000000 electrons
         Band energy:-0.157858E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      2.9706: real time      2.9887
    MIXING:  cpu time      0.2102: real time      0.2113
    --------------------------------------------
      LOOP:  cpu time     39.8868: real time     40.2031

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.4114054E-02  (-0.3659157E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5200035 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282500     -0.718326 electrons x Angstroem
 Tr[quadrupol]     -1490.164458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162940 eV
 added-field ion interaction         16.709010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64562E-01    rms(broyden)= 0.64561E-01
  rms(prec ) = 0.79651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3131
  3.9490  3.9490  3.3001  3.3001  2.5522  2.5522  2.4927  2.4927  1.8179  1.8179
  2.1439  2.1439  1.9745  1.9745  1.4880  1.4880  0.7949  0.7949  1.2940  1.2940
  0.6512  0.6512  0.0023  0.0028  0.0188  0.0425  0.1190  0.1381  0.3764  0.3764
  1.0329  1.0329  1.0201  0.9467  0.9467  0.6216  0.6216  0.6818  0.6818  0.4610
  0.5464  0.5639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.88581359
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.45341566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08891930
  PAW double counting   =     10799.42554996   -10824.30194132
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.57670720
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10269139 eV

  energy without entropy =     -237.10269139  energy(sigma->0) =     -237.10269139


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




--------------------------------------- Iteration      1( 394)  ---------------------------------------


    POTLOK:  cpu time      1.6135: real time      1.6222
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.5325: real time     33.8105
 BZINTS: Fermi energy:   -5.466169;  120.000000 electrons
         Band energy:-0.157876E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      2.9941: real time      3.0133
    MIXING:  cpu time      0.2191: real time      0.2202
    --------------------------------------------
      LOOP:  cpu time     38.3666: real time     38.6736

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.7349895E-02  (-0.1319755E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5200100 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.298931     -0.727529 electrons x Angstroem
 Tr[quadrupol]     -1490.451903

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167141 eV
 added-field ion interaction         16.923078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64129E-01    rms(broyden)= 0.64129E-01
  rms(prec ) = 0.79244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3267
  3.9610  3.9610  3.2684  3.2684  2.6439  2.6439  2.5349  2.5349  2.4359  1.7324
  1.7324  2.0211  2.0211  1.8824  1.8824  1.6609  1.0590  1.0590  1.2761  1.2761
  0.6284  0.6284  1.0591  1.0292  1.0292  0.8613  0.8613  0.3626  0.3626  0.0023
  0.0027  0.0198  0.0418  0.1163  0.1392  0.6374  0.6374  0.6916  0.6916  0.4376
  0.5206  0.7776  0.6548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.09567971
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.47715742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08794231
  PAW double counting   =     10799.24103182   -10824.11656170
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.75536617
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09534149 eV

  energy without entropy =     -237.09534149  energy(sigma->0) =     -237.09534149


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




--------------------------------------- Iteration      1( 395)  ---------------------------------------


    POTLOK:  cpu time      1.6158: real time      1.6245
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     33.5776: real time     33.8318
 BZINTS: Fermi energy:   -5.461764;  120.000000 electrons
         Band energy:-0.157876E+04;  BLOECHL correction:   -0.001195
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      3.0040: real time      3.0211
    MIXING:  cpu time      0.2269: real time      0.2281
    --------------------------------------------
      LOOP:  cpu time     38.4368: real time     38.7180

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.5936108E-02  (-0.8592791E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5126782 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.316373     -0.737298 electrons x Angstroem
 Tr[quadrupol]     -1490.672552

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171660 eV
 added-field ion interaction         17.150321 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47659E-01    rms(broyden)= 0.47658E-01
  rms(prec ) = 0.59535E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3106
  4.0517  3.5492  3.2030  3.2030  2.7590  2.7590  1.9381  1.9381  2.5777  2.4255
  2.2733  2.0543  2.0543  1.8907  1.8907  1.6488  0.8967  0.8967  1.2698  1.2698
  0.7039  0.7039  0.3326  0.3326  0.0026  0.0040  0.0204  0.0726  0.0726  0.1653
  1.0052  1.0052  1.0275  1.0275  0.8737  0.8737  0.6446  0.6446  0.6553  0.6553
  0.4379  0.5148  0.6875  0.6524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.31840325
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.68824046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08867431
  PAW double counting   =     10798.97043485   -10823.84477417
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.76299310
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08940539 eV

  energy without entropy =     -237.08940539  energy(sigma->0) =     -237.08940539


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




--------------------------------------- Iteration      1( 396)  ---------------------------------------


    POTLOK:  cpu time      1.6059: real time      1.6148
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.0137: real time     34.2664
 BZINTS: Fermi energy:   -5.450495;  120.000000 electrons
         Band energy:-0.157914E+04;  BLOECHL correction:   -0.006424
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      3.0360: real time      3.0553
    MIXING:  cpu time      0.2110: real time      0.2127
    --------------------------------------------
      LOOP:  cpu time     38.8797: real time     39.1623

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.7481775E-02  (-0.7521910E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4936086 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.318382     -0.738424 electrons x Angstroem
 Tr[quadrupol]     -1489.890798

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172185 eV
 added-field ion interaction         17.176500 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63080E-01    rms(broyden)= 0.63079E-01
  rms(prec ) = 0.74778E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3131
  4.5716  3.2270  3.2270  3.0110  3.0110  2.6754  2.5325  2.5325  2.0910  2.0910
  2.1387  1.5388  1.5388  1.4206  1.4206  0.9641  0.9641  1.5512  1.4401  1.3173
  0.0025  0.0037  0.0986  0.0986  0.0395  0.0450  0.3470  0.3470  0.6914  0.6914
  0.9333  0.9333  0.7319  0.7319  0.5173  0.5173  0.7456  0.7456  0.4463  0.5933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.34405835
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.34958601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09147484
  PAW double counting   =     10799.08665860   -10823.95994063
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.13864227
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09688716 eV

  energy without entropy =     -237.09688716  energy(sigma->0) =     -237.09688716


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




--------------------------------------- Iteration      1( 397)  ---------------------------------------


    POTLOK:  cpu time      1.6049: real time      1.6129
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     35.1813: real time     35.9311
 BZINTS: Fermi energy:   -5.445171;  120.000000 electrons
         Band energy:-0.157909E+04;  BLOECHL correction:   -0.014221
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0351: real time      3.0576
    MIXING:  cpu time      0.2032: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time     40.0379: real time     40.8194

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2064571E-01  (-0.6493601E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4761665 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.330061     -0.744965 electrons x Angstroem
 Tr[quadrupol]     -1490.647009

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175249 eV
 added-field ion interaction         17.328655 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12732E+00    rms(broyden)= 0.12732E+00
  rms(prec ) = 0.16079E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2866
  3.6308  3.5712  3.4124  3.4124  2.6775  2.6775  2.3851  2.3851  2.4570  2.4570
  1.3067  1.3067  2.0852  1.6818  1.6818  1.1878  1.1878  1.4296  1.4296  1.1619
  0.2395  0.2395  0.0272  0.0008  0.0332  0.0332  0.0299  0.6867  0.6867  0.8641
  0.8641  0.8022  0.8022  0.8510  0.3729  0.3729  0.2687  0.3054  0.7118  0.5865
  0.4487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.49314948
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.56357920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08982459
  PAW double counting   =     10798.92464120   -10823.79723454
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.09342434
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11753287 eV

  energy without entropy =     -237.11753287  energy(sigma->0) =     -237.11753287


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




--------------------------------------- Iteration      1( 398)  ---------------------------------------


    POTLOK:  cpu time      1.6004: real time      1.6090
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.9377: real time     35.2033
 BZINTS: Fermi energy:   -5.437333;  120.000000 electrons
         Band energy:-0.157934E+04;  BLOECHL correction:   -0.013305
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      3.0475: real time      3.0664
    MIXING:  cpu time      0.2120: real time      0.2137
    --------------------------------------------
      LOOP:  cpu time     39.8106: real time     40.1054

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1182100E-01  (-0.8610893E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4752550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.335240     -0.747866 electrons x Angstroem
 Tr[quadrupol]     -1490.421483

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176616 eV
 added-field ion interaction         17.396131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12884E+00    rms(broyden)= 0.12884E+00
  rms(prec ) = 0.16321E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2830
  3.6525  3.6525  3.3763  3.3763  2.6925  2.6925  2.3948  2.3948  2.3213  2.3213
  1.3361  1.3361  0.7471  2.1006  1.6635  1.6635  1.1596  1.1596  1.4287  1.4287
  0.3629  0.3629  0.0040  0.0054  0.0310  0.0310  0.0281  0.0987  1.1516  0.7065
  0.7065  0.9293  0.9293  0.5100  0.5100  0.8738  0.7688  0.7688  0.6985  0.6129
  0.4337  0.4634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.55925738
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.39504533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09029569
  PAW double counting   =     10798.83256049   -10823.70485848
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.34065356
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12935387 eV

  energy without entropy =     -237.12935387  energy(sigma->0) =     -237.12935387


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




--------------------------------------- Iteration      1( 399)  ---------------------------------------


    POTLOK:  cpu time      1.6021: real time      1.6106
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     32.6855: real time     32.9531
 BZINTS: Fermi energy:   -5.443169;  120.000000 electrons
         Band energy:-0.157914E+04;  BLOECHL correction:   -0.014637
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      3.0350: real time      3.0544
    MIXING:  cpu time      0.2178: real time      0.2190
    --------------------------------------------
      LOOP:  cpu time     37.5548: real time     37.8516

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1512204E-01  ( 0.7898368E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4755853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.325533     -0.742429 electrons x Angstroem
 Tr[quadrupol]     -1490.213148

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174058 eV
 added-field ion interaction         17.269665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12698E+00    rms(broyden)= 0.12698E+00
  rms(prec ) = 0.16136E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2830
  3.3868  3.3868  3.5210  3.4186  1.8576  1.8576  2.8331  2.8331  2.4941  2.3550
  2.3550  2.2787  2.0520  1.6168  1.6168  0.3876  0.3876  1.4751  0.8790  0.8790
  1.3281  1.3281  0.1735  0.1735  0.0044  0.0001  0.0354  0.0562  0.2600  0.2600
  1.1090  1.1090  0.5826  0.5826  0.9165  0.9165  0.6586  0.6586  0.7759  0.7759
  0.7115  0.4165  0.4633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.43535039
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.45943545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09200632
  PAW double counting   =     10798.91223566   -10823.78471623
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.13876247
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11423182 eV

  energy without entropy =     -237.11423182  energy(sigma->0) =     -237.11423182


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




--------------------------------------- Iteration      1( 400)  ---------------------------------------


    POTLOK:  cpu time      1.6003: real time      1.6096
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     33.3787: real time     33.6356
 BZINTS: Fermi energy:   -5.451308;  120.000000 electrons
         Band energy:-0.157902E+04;  BLOECHL correction:   -0.006799
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      3.0379: real time      3.0574
    MIXING:  cpu time      0.2264: real time      0.2276
    --------------------------------------------
      LOOP:  cpu time     38.2565: real time     38.5436

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1863467E-01  (-0.7501252E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4960108 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.315169     -0.736624 electrons x Angstroem
 Tr[quadrupol]     -1490.044423

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171346 eV
 added-field ion interaction         17.134630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63768E-01    rms(broyden)= 0.63767E-01
  rms(prec ) = 0.74782E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2749
  3.3094  3.3094  3.4843  3.4843  3.5081  1.8177  1.8177  2.5895  2.5895  2.2309
  2.2309  2.2369  2.0427  1.7711  1.7711  1.3450  1.3450  1.3957  0.5033  0.5033
  1.1948  0.7737  0.7737  0.5684  0.5684  0.1150  0.1150  0.0009  0.0167  0.0167
  0.0658  0.1242  1.0626  0.5651  0.5651  0.8363  0.8363  0.8469  0.8469  0.4256
  0.4634  0.6600  0.6600  0.7091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.30302664
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.42975556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09297088
  PAW double counting   =     10799.06717946   -10823.94004399
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.01806453
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09559715 eV

  energy without entropy =     -237.09559715  energy(sigma->0) =     -237.09559715


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




--------------------------------------- Iteration      1( 401)  ---------------------------------------


    POTLOK:  cpu time      1.6100: real time      1.6184
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     33.5791: real time     33.8389
 BZINTS: Fermi energy:   -5.457048;  120.000000 electrons
         Band energy:-0.157903E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9761: real time      2.9933
    MIXING:  cpu time      0.2090: real time      0.2106
    --------------------------------------------
      LOOP:  cpu time     38.3829: real time     38.6698

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.8840119E-02  (-0.3226497E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5092540 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.307705     -0.732444 electrons x Angstroem
 Tr[quadrupol]     -1489.905019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169407 eV
 added-field ion interaction         17.037394 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30519E-01    rms(broyden)= 0.30518E-01
  rms(prec ) = 0.32517E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2461
  3.7009  3.1334  3.1334  2.9492  2.6043  2.6043  1.1274  1.1274  2.2944  2.2944
  0.5196  1.8549  1.8549  1.8626  1.8626  1.6090  1.1441  1.1441  1.4033  1.4033
  0.7380  0.7380  0.0228  0.0228  0.0024  0.0866  0.0997  0.3704  0.3704  0.5799
  0.5799  0.3823  0.8896  0.8896  0.9320  0.9320  0.5782  0.5782  0.7112  0.7112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.20773002
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.30946487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09082969
  PAW double counting   =     10799.47261052   -10824.34639238
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.03115996
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08675703 eV

  energy without entropy =     -237.08675703  energy(sigma->0) =     -237.08675703


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




--------------------------------------- Iteration      1( 402)  ---------------------------------------


    POTLOK:  cpu time      1.6099: real time      1.6180
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     36.9329: real time     37.2219
 BZINTS: Fermi energy:   -5.390745;  120.000000 electrons
         Band energy:-0.157807E+04;  BLOECHL correction:   -0.005327
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0178: real time      3.0375
    MIXING:  cpu time      0.2021: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time     41.7756: real time     42.0937

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1801545E+00  (-0.1773681E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4230772 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.390587     -0.778865 electrons x Angstroem
 Tr[quadrupol]     -1492.183386

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191561 eV
 added-field ion interaction         18.117214 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33819E+00    rms(broyden)= 0.33819E+00
  rms(prec ) = 0.44135E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2424
  3.7951  3.1540  3.1540  3.1539  1.2000  1.2000  2.5572  2.4922  2.4922  2.2553
  1.8442  1.8442  1.9889  1.9889  0.5314  1.6352  1.6352  1.1519  1.1519  1.2840
  0.6886  0.6886  0.0383  0.0011  0.0362  0.0362  0.0385  0.2750  0.2750  0.5792
  0.5792  0.3329  0.9313  0.9313  0.4786  0.6639  0.6639  0.8495  0.8495  0.7687
  0.7249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.26539533
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.50950199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08997982
  PAW double counting   =     10798.83155900   -10823.70324227
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.07019139
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.26691155 eV

  energy without entropy =     -237.26691155  energy(sigma->0) =     -237.26691155


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




--------------------------------------- Iteration      1( 403)  ---------------------------------------


    POTLOK:  cpu time      1.6076: real time      1.6161
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     36.2631: real time     36.5355
 BZINTS: Fermi energy:   -5.382790;  120.000000 electrons
         Band energy:-0.157848E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9759: real time      2.9938
    MIXING:  cpu time      0.2107: real time      0.2119
    --------------------------------------------
      LOOP:  cpu time     41.0653: real time     41.3652

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8238067E-01  (-0.4341680E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4077631 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.407053     -0.788088 electrons x Angstroem
 Tr[quadrupol]     -1492.062965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196125 eV
 added-field ion interaction         18.331737 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43914E+00    rms(broyden)= 0.43914E+00
  rms(prec ) = 0.55651E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2245
  3.7868  3.1510  3.0444  3.0444  2.5236  2.5236  2.5990  0.8618  1.1473  1.1473
  2.4107  2.0260  1.6894  1.6894  1.8685  1.6636  1.6636  1.0657  1.0657  0.9570
  0.9570  1.2751  0.0856  0.0041  0.0049  0.0307  0.0307  0.3020  0.3020  0.5844
  0.5844  0.2642  0.4271  0.4271  0.6640  0.6640  0.8641  0.8641  0.8488  0.8488
  0.7342  0.7342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.47535462
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.39163859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08859434
  PAW double counting   =     10798.99756796   -10823.86929007
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.47897042
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34929222 eV

  energy without entropy =     -237.34929222  energy(sigma->0) =     -237.34929222


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




--------------------------------------- Iteration      1( 404)  ---------------------------------------


    POTLOK:  cpu time      1.6059: real time      1.6154
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.3998: real time     35.6883
 BZINTS: Fermi energy:   -5.391991;  120.000000 electrons
         Band energy:-0.157942E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9913: real time      3.0104
    MIXING:  cpu time      0.2188: real time      0.2205
    --------------------------------------------
      LOOP:  cpu time     40.2235: real time     40.5423

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4622930E-01  (-0.9497878E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4082199 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.418556     -0.794531 electrons x Angstroem
 Tr[quadrupol]     -1493.624384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199345 eV
 added-field ion interaction         18.481602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43792E+00    rms(broyden)= 0.43792E+00
  rms(prec ) = 0.55539E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2052
  3.7802  3.1833  3.1833  3.1435  2.5235  2.5235  2.5132  2.4099  0.8118  1.0722
  1.0722  2.0313  1.7056  1.7056  1.8858  1.7196  1.6872  1.2314  1.2314  1.2791
  0.9459  0.9459  0.9297  0.9297  0.5314  0.5314  0.7764  0.7764  0.7210  0.7210
  0.7655  0.7042  0.4227  0.4227  0.4103  0.2096  0.2096  0.0852  0.0179  0.0179
  0.0337  0.0206  0.0035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.62200013
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.63639631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08046580
  PAW double counting   =     10798.42732974   -10823.29789639
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.42011444
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39552152 eV

  energy without entropy =     -237.39552152  energy(sigma->0) =     -237.39552152


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




--------------------------------------- Iteration      1( 405)  ---------------------------------------


    POTLOK:  cpu time      1.6046: real time      1.6131
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     36.7079: real time     37.0211
 BZINTS: Fermi energy:   -5.401777;  120.000000 electrons
         Band energy:-0.157968E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9727: real time      2.9906
    MIXING:  cpu time      0.2269: real time      0.2282
    --------------------------------------------
      LOOP:  cpu time     41.5199: real time     41.8608

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1755152E-01  (-0.1072504E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4082520 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.418839     -0.794689 electrons x Angstroem
 Tr[quadrupol]     -1493.103584

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199424 eV
 added-field ion interaction         18.485291 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43919E+00    rms(broyden)= 0.43919E+00
  rms(prec ) = 0.55649E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1957
  4.2132  3.1851  2.9314  2.9314  2.6332  2.6332  0.9016  2.5019  2.3975  0.9626
  0.9626  2.0471  1.8558  1.8558  1.6782  1.6782  1.2096  1.2096  1.6560  0.3989
  1.0178  1.0178  1.2790  0.1149  0.0108  0.0008  0.0522  0.0522  0.0570  0.3252
  0.3252  0.2572  0.5535  0.5535  0.4087  0.4087  0.8120  0.8120  0.6554  0.6554
  0.9125  0.9125  0.7177  0.8565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.62560960
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.39775074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08141509
  PAW double counting   =     10798.27744676   -10823.14774773
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.68113597
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41307304 eV

  energy without entropy =     -237.41307304  energy(sigma->0) =     -237.41307304


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




--------------------------------------- Iteration      1( 406)  ---------------------------------------


    POTLOK:  cpu time      1.6020: real time      1.6107
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     36.9856: real time     37.2859
 BZINTS: Fermi energy:   -5.404996;  120.000000 electrons
         Band energy:-0.157978E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9777: real time      2.9964
    MIXING:  cpu time      0.2092: real time      0.2108
    --------------------------------------------
      LOOP:  cpu time     41.7821: real time     42.1115

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3637990E-02  (-0.9260377E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4082299 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.418554     -0.794529 electrons x Angstroem
 Tr[quadrupol]     -1492.904143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199344 eV
 added-field ion interaction         18.481577 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43966E+00    rms(broyden)= 0.43966E+00
  rms(prec ) = 0.55691E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1620
  3.4027  3.4027  3.2472  2.6272  2.6272  2.4609  2.3306  0.6998  1.0540  1.0540
  1.8521  1.8521  1.8320  1.8320  1.5748  1.5748  0.3439  0.3439  0.8465  0.8465
  1.2220  1.1234  1.1234  0.9931  0.9931  0.8797  0.7590  0.7590  0.6782  0.4894
  0.4894  0.4728  0.1794  0.1971  0.1011  0.0990  0.0681  0.0238  0.0238  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.62197589
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.29906055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08192204
  PAW double counting   =     10798.36803043   -10823.23831461
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.78035417
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41671103 eV

  energy without entropy =     -237.41671103  energy(sigma->0) =     -237.41671103


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




--------------------------------------- Iteration      1( 407)  ---------------------------------------


    POTLOK:  cpu time      1.6071: real time      1.6153
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     32.7125: real time     32.9677
 BZINTS: Fermi energy:   -5.402578;  120.000000 electrons
         Band energy:-0.157882E+04;  BLOECHL correction:   -0.004621
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      3.0032: real time      3.0206
    MIXING:  cpu time      0.2029: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time     37.5385: real time     37.8204

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.5604450E-01  (-0.1100454E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4237073 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.414851     -0.792456 electrons x Angstroem
 Tr[quadrupol]     -1494.211175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198305 eV
 added-field ion interaction         18.433341 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32632E+00    rms(broyden)= 0.32632E+00
  rms(prec ) = 0.43162E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1422
  3.3723  3.3723  3.3107  2.5635  2.5635  2.4136  2.3275  1.9024  1.9024  1.0870
  1.0870  1.8047  1.8047  1.5236  1.5236  0.5239  0.4471  0.4471  1.2130  1.1426
  1.1426  0.9630  0.9630  0.9234  0.9234  0.8992  0.7446  0.7446  0.6572  0.5183
  0.5183  0.4702  0.2900  0.2900  0.1487  0.1487  0.0731  0.0017  0.0292  0.0292
  0.0191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.57477941
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.15479845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08060267
  PAW double counting   =     10798.52404145   -10823.39581802
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.81856355
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36066653 eV

  energy without entropy =     -237.36066653  energy(sigma->0) =     -237.36066653


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




--------------------------------------- Iteration      1( 408)  ---------------------------------------


    POTLOK:  cpu time      1.6058: real time      1.6144
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     38.2036: real time     38.4776
 BZINTS: Fermi energy:   -5.401808;  120.000000 electrons
         Band energy:-0.157873E+04;  BLOECHL correction:   -0.004525
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0099: real time      3.0282
    MIXING:  cpu time      0.2135: real time      0.2147
    --------------------------------------------
      LOOP:  cpu time     43.0457: real time     43.3479

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.5298367E-01  (-0.3492031E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4236298 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.402224     -0.785383 electrons x Angstroem
 Tr[quadrupol]     -1493.375055

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194781 eV
 added-field ion interaction         18.268826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32792E+00    rms(broyden)= 0.32792E+00
  rms(prec ) = 0.43318E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1287
  3.3819  3.3283  3.3283  2.5300  2.5300  2.4224  2.3224  1.1399  1.1399  0.7273
  1.8018  1.8018  1.7802  1.7130  1.5532  1.5532  1.1788  1.1788  0.3995  1.2433
  0.2700  0.2700  0.4830  0.4830  0.9998  0.9998  0.9136  0.9136  0.9170  0.7034
  0.7034  0.5554  0.5554  0.6410  0.4854  0.1630  0.1630  0.0491  0.0301  0.0301
  0.0198  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.41378755
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.03191864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08356130
  PAW double counting   =     10798.73458276   -10823.60596195
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.73082382
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.30768286 eV

  energy without entropy =     -237.30768286  energy(sigma->0) =     -237.30768286


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




--------------------------------------- Iteration      1( 409)  ---------------------------------------


    POTLOK:  cpu time      1.6051: real time      1.6135
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     33.3283: real time     33.5788
 BZINTS: Fermi energy:   -5.415012;  120.000000 electrons
         Band energy:-0.157788E+04;  BLOECHL correction:   -0.005243
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0032: real time      3.0208
    MIXING:  cpu time      0.2181: real time      0.2192
    --------------------------------------------
      LOOP:  cpu time     38.1679: real time     38.4455

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.2587085E-01  (-0.8564049E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4237535 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.400582     -0.784463 electrons x Angstroem
 Tr[quadrupol]     -1494.223277

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194325 eV
 added-field ion interaction         18.247429 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32666E+00    rms(broyden)= 0.32666E+00
  rms(prec ) = 0.43173E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1183
  3.4310  3.3155  3.3155  2.4788  2.4788  2.4325  2.1954  2.1954  0.7175  1.0475
  1.0475  0.5347  1.9365  1.8680  1.3570  1.3570  1.5811  1.4865  1.4865  0.3222
  0.2564  0.2564  0.5764  0.5764  1.1588  0.9780  0.8853  0.8853  0.9220  0.9220
  0.6748  0.6748  0.6859  0.5643  0.5643  0.4675  0.1670  0.1670  0.0554  0.0311
  0.0311  0.0019  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.39284649
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.84051551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08468407
  PAW double counting   =     10798.96519549   -10823.83723186
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1577.87588063
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.28181201 eV

  energy without entropy =     -237.28181201  energy(sigma->0) =     -237.28181201


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




--------------------------------------- Iteration      1( 410)  ---------------------------------------


    POTLOK:  cpu time      1.6090: real time      1.6179
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     32.6861: real time     32.9376
 BZINTS: Fermi energy:   -5.392102;  120.000000 electrons
         Band energy:-0.157864E+04;  BLOECHL correction:   -0.004046
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      3.0105: real time      3.0320
    MIXING:  cpu time      0.2257: real time      0.2283
    --------------------------------------------
      LOOP:  cpu time     37.5443: real time     37.8287

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6121918E-01  (-0.9823480E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4242291 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.407234     -0.788189 electrons x Angstroem
 Tr[quadrupol]     -1493.262481

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196175 eV
 added-field ion interaction         18.334098 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32569E+00    rms(broyden)= 0.32569E+00
  rms(prec ) = 0.42999E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1179
  3.4910  3.1194  3.1194  2.5468  2.5468  2.5043  0.8652  2.3097  2.0482  2.0482
  0.9599  0.9599  1.8438  1.3654  1.3654  1.5245  1.5245  1.5368  0.5222  0.6808
  0.6808  0.3558  0.3558  0.3243  1.1925  1.0682  1.0682  0.7862  0.7862  0.8790
  0.8381  0.8381  0.4993  0.4993  0.5899  0.5590  0.5590  0.1488  0.1488  0.0385
  0.0264  0.0264  0.0335  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.47766525
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.22454887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08816115
  PAW double counting   =     10799.32498051   -10824.19699725
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.64138192
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34303119 eV

  energy without entropy =     -237.34303119  energy(sigma->0) =     -237.34303119


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




--------------------------------------- Iteration      1( 411)  ---------------------------------------


    POTLOK:  cpu time      1.6052: real time      1.6166
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     35.7682: real time     36.0580
 BZINTS: Fermi energy:   -5.392164;  120.000000 electrons
         Band energy:-0.157843E+04;  BLOECHL correction:   -0.004121
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      2.9979: real time      3.0195
    MIXING:  cpu time      0.2117: real time      0.2138
    --------------------------------------------
      LOOP:  cpu time     40.5959: real time     40.9210

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1214001E-02  (-0.2410721E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4240616 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.407641     -0.788417 electrons x Angstroem
 Tr[quadrupol]     -1493.303306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196289 eV
 added-field ion interaction         18.339399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32536E+00    rms(broyden)= 0.32536E+00
  rms(prec ) = 0.42978E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0571
  3.4806  2.4196  2.4196  2.2106  2.2106  1.8318  1.8318  2.1790  2.1790  2.0301
  0.9066  1.1094  1.1094  1.4957  1.4957  1.3791  1.1299  1.1299  0.5494  0.6740
  0.6740  0.4431  0.3804  0.3804  1.0566  1.0566  0.7929  0.7929  0.7194  0.5475
  0.5475  0.1239  0.3208  0.2167  0.2167  0.1686  0.0009  0.0193  0.0193  0.0365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.48285309
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.44088849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08847184
  PAW double counting   =     10799.25333531   -10824.12539586
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.42928302
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34181719 eV

  energy without entropy =     -237.34181719  energy(sigma->0) =     -237.34181719


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




--------------------------------------- Iteration      1( 412)  ---------------------------------------


    POTLOK:  cpu time      1.6043: real time      1.6146
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     35.2933: real time     35.5861
 BZINTS: Fermi energy:   -5.384444;  120.000000 electrons
         Band energy:-0.157760E+04;  BLOECHL correction:   -0.003970
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0063: real time      3.0317
    MIXING:  cpu time      0.2031: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time     40.1200: real time     40.4497

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2193744E-01  (-0.3348777E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4237202 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.412368     -0.791065 electrons x Angstroem
 Tr[quadrupol]     -1493.189766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197609 eV
 added-field ion interaction         18.400993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32575E+00    rms(broyden)= 0.32575E+00
  rms(prec ) = 0.43037E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0654
  3.4178  2.4050  2.4050  2.4288  2.1929  2.1929  1.6573  1.6573  1.2910  1.2910
  2.0451  2.0451  0.8223  1.6334  1.6334  1.5457  1.5457  0.5910  0.5187  0.5187
  0.4151  1.0939  1.0939  0.6286  0.6286  0.9683  0.9019  0.5324  0.5324  0.7152
  0.5722  0.5722  0.5446  0.1953  0.1754  0.1754  0.0254  0.0254  0.0113  0.0354
  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.54312681
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90336.35759195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09248875
  PAW double counting   =     10799.33107736   -10824.20314526
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1577.59880029
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36375462 eV

  energy without entropy =     -237.36375462  energy(sigma->0) =     -237.36375462


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




--------------------------------------- Iteration      1( 413)  ---------------------------------------


    POTLOK:  cpu time      1.6061: real time      1.6148
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.3073: real time     33.5858
 BZINTS: Fermi energy:   -5.385467;  120.000000 electrons
         Band energy:-0.157829E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9672: real time      2.9847
    MIXING:  cpu time      0.2103: real time      0.2115
    --------------------------------------------
      LOOP:  cpu time     38.0989: real time     38.4049

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2490757E-01  (-0.3832833E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4073637 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.414738     -0.792392 electrons x Angstroem
 Tr[quadrupol]     -1492.897736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198273 eV
 added-field ion interaction         18.431868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43580E+00    rms(broyden)= 0.43580E+00
  rms(prec ) = 0.55362E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0395
  3.3716  2.4187  2.4187  2.4349  1.6786  1.6786  2.0522  2.0522  2.0153  2.0153
  1.3011  1.3011  1.6854  1.6854  1.5439  1.5439  0.7801  0.6498  0.6345  0.6345
  0.4253  1.0875  1.0875  0.9903  0.8958  0.5374  0.5374  0.7192  0.5624  0.5624
  0.5392  0.5392  0.2977  0.2977  0.2156  0.2156  0.0856  0.0856  0.0268  0.0000
  0.0211  0.0334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.57333778
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.72166606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09081620
  PAW double counting   =     10799.26015167   -10824.13219685
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.28819488
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38866220 eV

  energy without entropy =     -237.38866220  energy(sigma->0) =     -237.38866220


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




--------------------------------------- Iteration      1( 414)  ---------------------------------------


    POTLOK:  cpu time      1.6061: real time      1.6140
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.8901: real time     35.1595
 BZINTS: Fermi energy:   -5.385385;  120.000000 electrons
         Band energy:-0.157831E+04;  BLOECHL correction:   -0.003254
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0112: real time      3.0323
    MIXING:  cpu time      0.2194: real time      0.2208
    --------------------------------------------
      LOOP:  cpu time     39.7396: real time     40.0395

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.3942173E-01  (-0.5850519E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4099635 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.406772     -0.787930 electrons x Angstroem
 Tr[quadrupol]     -1492.500745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196046 eV
 added-field ion interaction         18.328077 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41990E+00    rms(broyden)= 0.41990E+00
  rms(prec ) = 0.53518E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0427
  3.5591  2.3958  2.3958  2.4438  1.7287  1.7287  2.1217  2.1217  1.2934  1.2934
  1.9152  1.9152  2.0507  1.8977  0.6607  0.6607  1.4861  1.4861  0.4963  0.4963
  0.4699  0.3105  0.3105  1.0767  1.0767  1.0239  0.5837  0.5837  0.8575  0.5097
  0.5097  0.6490  0.6490  0.5408  0.5408  0.5700  0.1635  0.1635  0.0248  0.0248
  0.0016  0.0144  0.0327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.47177295
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.55595534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09207075
  PAW double counting   =     10799.29656370   -10824.16884461
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.31393786
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34924046 eV

  energy without entropy =     -237.34924046  energy(sigma->0) =     -237.34924046


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




--------------------------------------- Iteration      1( 415)  ---------------------------------------


    POTLOK:  cpu time      1.6037: real time      1.6124
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     32.6302: real time     32.8983
 BZINTS: Fermi energy:   -5.384608;  120.000000 electrons
         Band energy:-0.157844E+04;  BLOECHL correction:   -0.002549
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      2.9976: real time      3.0183
    MIXING:  cpu time      0.2265: real time      0.2300
    --------------------------------------------
      LOOP:  cpu time     37.4708: real time     37.7718

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.8365073E-02  (-0.2450378E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4087645 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.405673     -0.787315 electrons x Angstroem
 Tr[quadrupol]     -1492.504448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195740 eV
 added-field ion interaction         18.313768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42737E+00    rms(broyden)= 0.42737E+00
  rms(prec ) = 0.54381E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0297
  3.6664  2.3318  2.3318  2.4410  2.2385  2.2385  1.7212  1.7212  1.9452  1.9452
  2.0873  1.9689  1.2135  1.2135  1.4926  1.4926  0.6181  0.6181  0.5928  0.5928
  1.1369  1.1369  0.4652  0.4190  1.0107  0.5007  0.5007  0.8464  0.4696  0.4696
  0.6686  0.5754  0.5754  0.5358  0.5358  0.3607  0.2354  0.0879  0.0879  0.1306
  0.0286  0.0001  0.0196  0.0366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.45777011
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.40754512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09098606
  PAW double counting   =     10799.49528825   -10824.36764262
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.43882201
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34087539 eV

  energy without entropy =     -237.34087539  energy(sigma->0) =     -237.34087539


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




--------------------------------------- Iteration      1( 416)  ---------------------------------------


    POTLOK:  cpu time      1.6053: real time      1.6140
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     36.0375: real time     36.3109
 BZINTS: Fermi energy:   -5.384575;  120.000000 electrons
         Band energy:-0.157845E+04;  BLOECHL correction:   -0.002501
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      3.0146: real time      3.0335
    MIXING:  cpu time      0.2087: real time      0.2098
    --------------------------------------------
      LOOP:  cpu time     40.8788: real time     41.1809

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.6567876E-03  (-0.7029607E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4087110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.405526     -0.787233 electrons x Angstroem
 Tr[quadrupol]     -1492.492224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195699 eV
 added-field ion interaction         18.311853 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42793E+00    rms(broyden)= 0.42793E+00
  rms(prec ) = 0.54444E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9856
  3.3246  2.4311  2.4311  2.3629  2.3629  1.9837  1.9837  1.7670  1.7670  1.7854
  0.8116  1.2718  1.2718  1.4268  1.4268  0.7464  0.7464  1.0052  1.0052  1.0509
  0.4730  0.4730  0.5069  0.4123  0.4123  0.8659  0.4830  0.4830  0.4886  0.4886
  0.4874  0.1818  0.2853  0.1589  0.1589  0.0016  0.0322  0.0188  0.0249  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.45589668
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90335.39382623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09101518
  PAW double counting   =     10799.49163120   -10824.36396975
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.45005562
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34021860 eV

  energy without entropy =     -237.34021860  energy(sigma->0) =     -237.34021860


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




--------------------------------------- Iteration      1( 417)  ---------------------------------------


    POTLOK:  cpu time      1.6026: real time      1.6108
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     32.8703: real time     33.1345
 BZINTS: Fermi energy:   -5.383522;  120.000000 electrons
         Band energy:-0.157869E+04;  BLOECHL correction:   -0.009279
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0020: real time      3.0199
    MIXING:  cpu time      0.2033: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time     37.6913: real time     37.9826

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.8623688E-01  (-0.1111625E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4342643 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.387088     -0.776906 electrons x Angstroem
 Tr[quadrupol]     -1491.180673

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190599 eV
 added-field ion interaction         18.071628 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32032E+00    rms(broyden)= 0.32032E+00
  rms(prec ) = 0.40519E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9809
  3.3777  2.3262  2.3262  2.5304  2.2738  2.2738  1.8469  1.8469  1.9247  1.9247
  0.9737  1.2552  1.2552  1.3102  1.3102  0.8466  0.8466  1.0465  0.9531  0.9531
  0.8652  0.4594  0.4179  0.4179  0.4745  0.4745  0.3346  0.4996  0.4996  0.4618
  0.4618  0.4380  0.4380  0.1457  0.1457  0.1084  0.1084  0.0025  0.0189  0.0189
  0.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.22077270
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.83480504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09312315
  PAW double counting   =     10799.68635799   -10824.55934761
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.68917286
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.25398172 eV

  energy without entropy =     -237.25398172  energy(sigma->0) =     -237.25398172


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




--------------------------------------- Iteration      1( 418)  ---------------------------------------


    POTLOK:  cpu time      1.6015: real time      1.6108
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.7790: real time     36.0638
 BZINTS: Fermi energy:   -5.376237;  120.000000 electrons
         Band energy:-0.157976E+04;  BLOECHL correction:   -0.005745
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      3.0130: real time      3.0330
    MIXING:  cpu time      0.2108: real time      0.2136
    --------------------------------------------
      LOOP:  cpu time     40.6171: real time     40.9340

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2646386E-01  (-0.1109162E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4327801 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.364867     -0.764460 electrons x Angstroem
 Tr[quadrupol]     -1488.904667

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184541 eV
 added-field ion interaction         17.782121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38382E+00    rms(broyden)= 0.38382E+00
  rms(prec ) = 0.47345E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9704
  3.3789  2.6232  2.2539  2.2539  2.3216  2.3216  1.8022  1.8022  1.8301  1.8301
  0.9618  1.3150  1.3150  1.3629  1.3629  0.7609  0.7609  1.0491  0.9455  0.9455
  0.4686  0.4686  0.4441  0.4441  0.5440  0.5440  0.8654  0.3163  0.5556  0.5556
  0.5077  0.5077  0.4117  0.4117  0.1087  0.1051  0.1051  0.0851  0.0851  0.0180
  0.0078  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.93732357
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.45972891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09431000
  PAW double counting   =     10799.26074077   -10824.13292727
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.75632597
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.22751786 eV

  energy without entropy =     -237.22751786  energy(sigma->0) =     -237.22751786


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




--------------------------------------- Iteration      1( 419)  ---------------------------------------


    POTLOK:  cpu time      1.6042: real time      1.6130
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.0012: real time     34.2635
 BZINTS: Fermi energy:   -5.379318;  120.000000 electrons
         Band energy:-0.157915E+04;  BLOECHL correction:   -0.007550
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0003: real time      3.0181
    MIXING:  cpu time      0.2194: real time      0.2206
    --------------------------------------------
      LOOP:  cpu time     38.8381: real time     39.1282

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.1543766E-01  (-0.3679286E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4468124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.360879     -0.762226 electrons x Angstroem
 Tr[quadrupol]     -1488.875114

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183464 eV
 added-field ion interaction         17.730160 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28332E+00    rms(broyden)= 0.28332E+00
  rms(prec ) = 0.35394E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9809
  3.3979  2.7055  2.3788  2.3788  2.1598  2.1598  1.2035  1.9394  1.8011  1.8011
  1.7182  1.4522  1.4522  1.3502  1.3502  0.7484  0.7484  0.5593  0.5593  0.4381
  0.4550  0.4550  0.7705  0.7705  0.9706  0.8231  0.8231  0.8609  0.6102  0.6102
  0.2096  0.3663  0.3663  0.4932  0.4932  0.4659  0.0987  0.0987  0.0697  0.0386
  0.0017  0.0036  0.0210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.88643940
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.00669898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09744534
  PAW double counting   =     10799.20282541   -10824.07489208
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.14628924
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.21208020 eV

  energy without entropy =     -237.21208020  energy(sigma->0) =     -237.21208020


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




--------------------------------------- Iteration      1( 420)  ---------------------------------------


    POTLOK:  cpu time      1.6064: real time      1.6150
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.2993: real time     36.6970
 BZINTS: Fermi energy:   -5.393138;  120.000000 electrons
         Band energy:-0.157867E+04;  BLOECHL correction:   -0.010065
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      3.0339: real time      3.0519
    MIXING:  cpu time      0.2284: real time      0.2295
    --------------------------------------------
      LOOP:  cpu time     41.1813: real time     41.6068

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.5381656E-01  (-0.2091178E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4726618 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.338150     -0.749496 electrons x Angstroem
 Tr[quadrupol]     -1488.470920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177387 eV
 added-field ion interaction         17.434047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13627E+00    rms(broyden)= 0.13627E+00
  rms(prec ) = 0.17417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9973
  3.3924  2.7091  2.3176  2.3176  1.2660  2.3491  2.2890  2.2890  1.7874  1.7874
  1.7121  1.7121  1.4494  1.0311  1.0311  1.2480  1.2480  0.5873  0.5873  0.6556
  0.6556  0.4462  0.3720  0.3720  0.6526  0.6526  0.9664  0.8848  0.8848  0.7693
  0.7693  0.2246  0.5206  0.4731  0.4731  0.3353  0.3353  0.1061  0.1061  0.0488
  0.0488  0.0032  0.0032  0.0116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.59640335
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.13800218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09809379
  PAW double counting   =     10799.49142789   -10824.36456804
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.67070841
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15826364 eV

  energy without entropy =     -237.15826364  energy(sigma->0) =     -237.15826364


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




--------------------------------------- Iteration      1( 421)  ---------------------------------------


    POTLOK:  cpu time      1.6022: real time      1.6120
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     33.7942: real time     34.0598
 BZINTS: Fermi energy:   -5.398694;  120.000000 electrons
         Band energy:-0.157859E+04;  BLOECHL correction:   -0.002584
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      3.0093: real time      3.0268
    MIXING:  cpu time      0.2034: real time      0.2134
    --------------------------------------------
      LOOP:  cpu time     38.6221: real time     38.9251

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.3844590E-01  (-0.1707590E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4856798 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.317836     -0.738118 electrons x Angstroem
 Tr[quadrupol]     -1487.456484

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172042 eV
 added-field ion interaction         17.169377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10274E+00    rms(broyden)= 0.10274E+00
  rms(prec ) = 0.12332E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9312
  3.3299  1.6408  2.3691  2.3781  2.3781  2.1243  2.1243  1.8257  1.8257  1.5413
  0.6372  0.6372  1.0315  1.0315  1.0720  1.0720  1.0082  1.0082  0.8062  0.8062
  0.3313  0.3313  0.5926  0.5926  0.8331  0.6345  0.6012  0.6012  0.2456  0.2456
  0.4346  0.3125  0.3125  0.1951  0.1473  0.1122  0.0008  0.0053  0.0346  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.33707837
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.92422987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10212812
  PAW double counting   =     10799.73797271   -10824.61151390
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.59034311
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11981774 eV

  energy without entropy =     -237.11981774  energy(sigma->0) =     -237.11981774


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




--------------------------------------- Iteration      1( 422)  ---------------------------------------


    POTLOK:  cpu time      1.5975: real time      1.6121
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     32.2287: real time     32.4818
 BZINTS: Fermi energy:   -5.393528;  120.000000 electrons
         Band energy:-0.157856E+04;  BLOECHL correction:   -0.001515
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0254: real time      3.0451
    MIXING:  cpu time      0.2052: real time      0.2062
    --------------------------------------------
      LOOP:  cpu time     37.0697: real time     37.3582

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.8718320E-03  (-0.1525067E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4858880 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.314164     -0.736061 electrons x Angstroem
 Tr[quadrupol]     -1486.816081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171085 eV
 added-field ion interaction         17.121544 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10307E+00    rms(broyden)= 0.10307E+00
  rms(prec ) = 0.12370E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9615
  3.2872  1.6497  2.4369  2.3874  2.3874  2.1498  2.1498  1.9348  1.9348  1.9852
  1.9852  1.2920  0.9443  0.9443  0.5370  0.5370  0.7187  0.7187  0.7827  0.7827
  0.8349  0.8349  0.8719  0.8428  0.3696  0.3696  0.2566  0.2566  0.7067  0.4554
  0.4554  0.5600  0.4559  0.1046  0.1046  0.1519  0.1519  0.0003  0.0046  0.0357
  0.0536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.29020208
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.91089345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10468289
  PAW double counting   =     10799.96287212   -10824.83666565
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.55823384
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11894591 eV

  energy without entropy =     -237.11894591  energy(sigma->0) =     -237.11894591


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




--------------------------------------- Iteration      1( 423)  ---------------------------------------


    POTLOK:  cpu time      1.5935: real time      1.6019
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     32.9198: real time     33.1657
 BZINTS: Fermi energy:   -5.383064;  120.000000 electrons
         Band energy:-0.157851E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9697: real time      2.9866
    MIXING:  cpu time      0.2112: real time      0.2143
    --------------------------------------------
      LOOP:  cpu time     37.7021: real time     37.9764

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.4880875E-02  (-0.7620840E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4926772 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.294470     -0.725030 electrons x Angstroem
 Tr[quadrupol]     -1485.430685

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165995 eV
 added-field ion interaction         16.864954 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98036E-01    rms(broyden)= 0.98036E-01
  rms(prec ) = 0.11220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9631
  3.2808  2.4804  2.4804  1.5884  2.5336  2.3309  2.3309  1.7778  1.7778  1.9231
  1.9231  1.1667  1.1667  1.2803  0.8521  0.8521  0.5177  0.5177  0.9058  0.9058
  0.9450  0.6150  0.6150  0.3731  0.3731  0.2607  0.2607  0.7923  0.4745  0.4745
  0.6708  0.5558  0.5070  0.3706  0.1037  0.1037  0.1152  0.1152  0.0919  0.0347
  0.0005  0.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.03870150
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.70807203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11000169
  PAW double counting   =     10800.19760187   -10825.07179813
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.50958988
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11406504 eV

  energy without entropy =     -237.11406504  energy(sigma->0) =     -237.11406504


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




--------------------------------------- Iteration      1( 424)  ---------------------------------------


    POTLOK:  cpu time      1.5927: real time      1.6021
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.6547: real time     35.4478
 BZINTS: Fermi energy:   -5.379184;  120.000000 electrons
         Band energy:-0.157847E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9931: real time      3.0112
    MIXING:  cpu time      0.2183: real time      0.2195
    --------------------------------------------
      LOOP:  cpu time     39.4667: real time     40.2885

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4139403E-03  (-0.3042677E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4927054 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.293615     -0.724551 electrons x Angstroem
 Tr[quadrupol]     -1485.398615

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165776 eV
 added-field ion interaction         16.853816 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97988E-01    rms(broyden)= 0.97988E-01
  rms(prec ) = 0.11215E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9544
  3.1684  2.6459  2.4521  2.4521  1.5343  2.2956  2.2956  1.8950  1.8950  1.7156
  1.7156  1.4057  1.4057  1.2833  0.5807  0.5807  0.8099  0.8099  0.9229  0.9229
  0.9244  0.4240  0.4240  0.8060  0.6452  0.6452  0.5412  0.5412  0.6119  0.2413
  0.2413  0.5401  0.4637  0.3069  0.2522  0.2522  0.1062  0.1062  0.0854  0.0854
  0.0005  0.0032  0.0041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.02778277
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.73469788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11029367
  PAW double counting   =     10800.25154863   -10825.12575850
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.47190973
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11365110 eV

  energy without entropy =     -237.11365110  energy(sigma->0) =     -237.11365110


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




--------------------------------------- Iteration      1( 425)  ---------------------------------------


    POTLOK:  cpu time      1.5926: real time      1.6011
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.5992: real time     29.8307
 BZINTS: Fermi energy:   -5.391372;  120.000000 electrons
         Band energy:-0.157845E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      2.9676: real time      2.9847
    MIXING:  cpu time      0.2251: real time      0.2284
    --------------------------------------------
      LOOP:  cpu time     34.3923: real time     34.6528

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.1215719E-02  (-0.2822415E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4927461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.292395     -0.723868 electrons x Angstroem
 Tr[quadrupol]     -1485.479149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165463 eV
 added-field ion interaction         16.837919 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97741E-01    rms(broyden)= 0.97741E-01
  rms(prec ) = 0.11191E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0081
  3.3623  1.5854  2.4406  2.4406  2.7254  2.5533  2.3171  2.3171  1.9282  1.9282
  2.0165  1.8681  1.5007  0.8588  0.8588  0.5562  0.5562  0.9576  0.9576  0.9439
  0.9439  0.8907  0.8907  0.8830  0.4197  0.4197  0.3005  0.3005  0.7837  0.5121
  0.5121  0.5382  0.5382  0.3474  0.3474  0.3797  0.2602  0.1140  0.1140  0.0892
  0.0892  0.0073  0.0009  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01219815
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.74100301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11011242
  PAW double counting   =     10800.38467186   -10825.25888226
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.44862248
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11243538 eV

  energy without entropy =     -237.11243538  energy(sigma->0) =     -237.11243538


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




--------------------------------------- Iteration      1( 426)  ---------------------------------------


    POTLOK:  cpu time      1.5943: real time      1.6028
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     32.4446: real time     32.7112
 BZINTS: Fermi energy:   -5.391243;  120.000000 electrons
         Band energy:-0.157833E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9879: real time      3.0063
    MIXING:  cpu time      0.2092: real time      0.2102
    --------------------------------------------
      LOOP:  cpu time     37.2436: real time     37.5382

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1097869E-02  (-0.4169127E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4927631 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.292315     -0.723824 electrons x Angstroem
 Tr[quadrupol]     -1485.559253

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165443 eV
 added-field ion interaction         16.836886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97509E-01    rms(broyden)= 0.97509E-01
  rms(prec ) = 0.11167E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9600
  3.2431  1.8790  2.7605  2.3972  2.3972  2.2994  2.2429  2.2429  1.8037  1.4905
  1.4905  1.1256  1.1256  1.0200  1.0200  0.8598  0.8598  0.7178  0.7178  0.5163
  0.5163  0.4274  0.7104  0.7104  0.2700  0.4575  0.4575  0.5829  0.5415  0.1964
  0.1964  0.3662  0.3330  0.1884  0.0870  0.0661  0.0661  0.0008  0.0074  0.0074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01118580
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.85895842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11033560
  PAW double counting   =     10800.55161926   -10825.42583816
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.32877154
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11133751 eV

  energy without entropy =     -237.11133751  energy(sigma->0) =     -237.11133751


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




--------------------------------------- Iteration      1( 427)  ---------------------------------------


    POTLOK:  cpu time      1.5839: real time      1.5924
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.1412: real time     33.3927
 BZINTS: Fermi energy:   -5.385750;  120.000000 electrons
         Band energy:-0.157868E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9670: real time      2.9853
    MIXING:  cpu time      0.2029: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time     37.9032: real time     38.1826

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5362732E-03  (-0.3354065E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4928458 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.276979     -0.715234 electrons x Angstroem
 Tr[quadrupol]     -1484.691239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161540 eV
 added-field ion interaction         16.637074 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97213E-01    rms(broyden)= 0.97213E-01
  rms(prec ) = 0.11152E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9804
  1.8697  3.0440  3.0440  2.6545  2.6545  2.4585  2.4104  2.4104  1.7698  1.3754
  1.3754  0.5209  0.5176  0.5176  1.0605  1.0605  1.0581  1.0581  0.7116  0.7116
  1.1083  0.9727  0.9727  0.2726  0.7174  0.6516  0.3287  0.3287  0.3670  0.3670
  0.4152  0.4152  0.4157  0.2171  0.1186  0.0907  0.0907  0.0272  0.0256  0.0020
  0.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.81527715
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.31755379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11218889
  PAW double counting   =     10800.58785846   -10825.46210249
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.67555941
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11080123 eV

  energy without entropy =     -237.11080123  energy(sigma->0) =     -237.11080123


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




--------------------------------------- Iteration      1( 428)  ---------------------------------------


    POTLOK:  cpu time      1.5872: real time      1.5957
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     35.1057: real time     35.3847
 BZINTS: Fermi energy:   -5.394347;  120.000000 electrons
         Band energy:-0.157871E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9890: real time      3.0131
    MIXING:  cpu time      0.2112: real time      0.2133
    --------------------------------------------
      LOOP:  cpu time     39.9006: real time     40.2143

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1746812E-02  (-0.7164115E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4928177 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282309     -0.718219 electrons x Angstroem
 Tr[quadrupol]     -1484.835655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162891 eV
 added-field ion interaction         16.706520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97850E-01    rms(broyden)= 0.97850E-01
  rms(prec ) = 0.11209E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9812
  2.7813  2.7813  2.8799  2.8799  1.8443  2.4213  2.4213  1.9021  1.6171  1.6171
  1.4385  0.7531  0.7531  1.1314  1.1314  1.1428  1.1428  1.0528  1.0528  1.0004
  0.7329  0.7329  0.5525  0.6594  0.6594  0.3191  0.6578  0.4253  0.4253  0.4277
  0.4277  0.4005  0.2339  0.2339  0.2443  0.1350  0.0692  0.0692  0.0246  0.0251
  0.0013  0.0101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.88337226
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.35525129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11146356
  PAW double counting   =     10800.50481794   -10825.37918928
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.70685119
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11254805 eV

  energy without entropy =     -237.11254805  energy(sigma->0) =     -237.11254805


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




--------------------------------------- Iteration      1( 429)  ---------------------------------------


    POTLOK:  cpu time      1.5881: real time      1.5983
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     31.5872: real time     31.8725
 BZINTS: Fermi energy:   -5.383294;  120.000000 electrons
         Band energy:-0.157868E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9690: real time      2.9873
    MIXING:  cpu time      0.2193: real time      0.2205
    --------------------------------------------
      LOOP:  cpu time     36.3708: real time     36.6857

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) : 0.5357286E-03  (-0.6186368E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4928537 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.284348     -0.719361 electrons x Angstroem
 Tr[quadrupol]     -1485.030819

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163409 eV
 added-field ion interaction         16.733088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98408E-01    rms(broyden)= 0.98408E-01
  rms(prec ) = 0.11256E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0094
  3.1222  3.1222  1.8606  2.9395  2.7861  2.7861  2.0956  2.0956  2.0468  0.7037
  0.7037  1.0842  1.0842  1.4496  1.2397  1.2397  1.2389  1.1139  1.1139  1.0978
  1.0978  0.5141  0.9066  0.5698  0.5698  0.6996  0.5688  0.5688  0.5781  0.3037
  0.2471  0.2471  0.4244  0.4244  0.2193  0.2193  0.0955  0.0955  0.0708  0.0239
  0.0239  0.0019  0.0107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.90942112
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.40565526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11085794
  PAW double counting   =     10800.50928299   -10825.38385545
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.68115361
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11201232 eV

  energy without entropy =     -237.11201232  energy(sigma->0) =     -237.11201232


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




--------------------------------------- Iteration      1( 430)  ---------------------------------------


    POTLOK:  cpu time      1.5878: real time      1.5963
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     30.6792: real time     30.9160
 BZINTS: Fermi energy:   -5.393661;  120.000000 electrons
         Band energy:-0.157874E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9809: real time      2.9991
    MIXING:  cpu time      0.2271: real time      0.2283
    --------------------------------------------
      LOOP:  cpu time     35.4826: real time     35.7473

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4115013E-03  (-0.6877412E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4928320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282769     -0.718477 electrons x Angstroem
 Tr[quadrupol]     -1484.871258

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163008 eV
 added-field ion interaction         16.712509 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98396E-01    rms(broyden)= 0.98396E-01
  rms(prec ) = 0.11258E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0074
  3.2170  3.2170  3.0120  2.7268  2.7268  1.7357  2.3918  2.3918  1.7894  1.4645
  1.4645  1.1194  1.1194  1.2762  1.2762  1.1178  1.1178  0.6944  0.6944  1.0122
  1.0122  0.8897  0.5937  0.5937  0.3493  0.3493  0.2733  0.2733  0.6586  0.5886
  0.5006  0.5006  0.3112  0.3112  0.4072  0.4072  0.2183  0.2183  0.1144  0.0877
  0.0877  0.0112  0.0021  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.88924370
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.33184465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11115865
  PAW double counting   =     10800.47999088   -10825.35455362
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.73550873
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11242382 eV

  energy without entropy =     -237.11242382  energy(sigma->0) =     -237.11242382


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




--------------------------------------- Iteration      1( 431)  ---------------------------------------


    POTLOK:  cpu time      1.5873: real time      1.5962
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     32.6982: real time     32.9638
 BZINTS: Fermi energy:   -5.389278;  120.000000 electrons
         Band energy:-0.157901E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9743: real time      2.9939
    MIXING:  cpu time      0.2079: real time      0.2093
    --------------------------------------------
      LOOP:  cpu time     37.4755: real time     37.7710

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2486268E-02  (-0.6703142E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4927268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.284652     -0.719531 electrons x Angstroem
 Tr[quadrupol]     -1484.789386

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163487 eV
 added-field ion interaction         16.737046 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97935E-01    rms(broyden)= 0.97935E-01
  rms(prec ) = 0.11222E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9655
  3.1509  3.1509  2.8240  2.8240  2.4035  2.4035  2.3368  0.8826  1.1350  1.1350
  1.3540  1.3540  1.0369  1.0369  0.9996  0.9996  0.6731  0.6731  1.0262  0.4925
  0.8253  0.8253  0.6318  0.6318  0.6522  0.6522  0.4427  0.4427  0.3393  0.2235
  0.2235  0.1640  0.1640  0.1485  0.2307  0.0699  0.0394  0.0072  0.0072  0.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.91330220
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.08428922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11034630
  PAW double counting   =     10800.31107395   -10825.18520436
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.00922890
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11491009 eV

  energy without entropy =     -237.11491009  energy(sigma->0) =     -237.11491009


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




--------------------------------------- Iteration      1( 432)  ---------------------------------------


    POTLOK:  cpu time      1.5863: real time      1.5950
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     33.6139: real time     33.8739
 BZINTS: Fermi energy:   -5.406235;  120.000000 electrons
         Band energy:-0.157852E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9809: real time      2.9992
    MIXING:  cpu time      0.2048: real time      0.2059
    --------------------------------------------
      LOOP:  cpu time     38.3938: real time     38.6820

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.1324914E-01  (-0.5946657E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4932252 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.263697     -0.707794 electrons x Angstroem
 Tr[quadrupol]     -1484.758089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158197 eV
 added-field ion interaction         16.464030 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96856E-01    rms(broyden)= 0.96856E-01
  rms(prec ) = 0.11108E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9906
  3.2923  3.2923  2.8101  2.8101  2.6343  2.6343  1.9067  1.9067  0.6652  0.6399
  0.6399  1.0584  1.0584  1.1490  1.1490  0.9370  0.9370  1.0322  1.0322  1.1729
  1.0012  1.0012  0.8440  0.8287  0.8287  0.4808  0.4808  0.2947  0.4654  0.3585
  0.3585  0.2078  0.2078  0.1461  0.0697  0.1218  0.0902  0.0427  0.0092  0.0092
  0.0075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.64557661
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.29227899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11234693
  PAW double counting   =     10800.62689310   -10825.50174641
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.52154213
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10166095 eV

  energy without entropy =     -237.10166095  energy(sigma->0) =     -237.10166095


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




--------------------------------------- Iteration      1( 433)  ---------------------------------------


    POTLOK:  cpu time      1.5865: real time      1.5950
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     35.1678: real time     35.4370
 BZINTS: Fermi energy:   -5.406832;  120.000000 electrons
         Band energy:-0.157870E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0033
    CHARGE:  cpu time      2.9645: real time      2.9818
    MIXING:  cpu time      0.2102: real time      0.2118
    --------------------------------------------
      LOOP:  cpu time     39.9367: real time     40.2335

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4751714E-02  (-0.6433337E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4930513 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.269885     -0.711261 electrons x Angstroem
 Tr[quadrupol]     -1484.734880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159750 eV
 added-field ion interaction         16.544660 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96897E-01    rms(broyden)= 0.96897E-01
  rms(prec ) = 0.11116E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0136
  3.2217  3.2217  2.9008  2.9008  2.7105  2.7105  2.0119  1.5209  1.5209  0.9251
  1.5317  0.5589  0.8411  0.8411  0.9734  0.9734  1.1512  1.1512  1.1571  1.1571
  1.0010  1.0010  0.8179  0.8179  0.7464  0.7464  0.2700  0.3135  0.3135  0.1783
  0.5009  0.5009  0.3659  0.2971  0.2971  0.1561  0.1561  0.0603  0.0196  0.0232
  0.0026  0.0034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.72465253
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.20179329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11165617
  PAW double counting   =     10800.60834834   -10825.48273683
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.69562953
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10641266 eV

  energy without entropy =     -237.10641266  energy(sigma->0) =     -237.10641266


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




--------------------------------------- Iteration      1( 434)  ---------------------------------------


    POTLOK:  cpu time      1.5877: real time      1.5957
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     35.8413: real time     36.1175
 BZINTS: Fermi energy:   -5.404292;  120.000000 electrons
         Band energy:-0.157852E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9761: real time      3.0069
    MIXING:  cpu time      0.2177: real time      0.2198
    --------------------------------------------
      LOOP:  cpu time     40.6310: real time     40.9481

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.2961164E-02  (-0.5536964E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4931501 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.264923     -0.708481 electrons x Angstroem
 Tr[quadrupol]     -1484.483714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158504 eV
 added-field ion interaction         16.480003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96461E-01    rms(broyden)= 0.96461E-01
  rms(prec ) = 0.11075E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0175
  3.4144  3.4144  2.7831  2.7831  2.4493  2.4493  1.8763  1.8763  2.0614  0.6279
  1.2958  1.2958  1.3896  1.0673  1.0673  0.8273  0.8273  1.0553  1.0553  1.1018
  1.1018  0.5114  0.4636  0.4636  0.9093  0.9093  0.7657  0.7657  0.4870  0.4870
  0.2657  0.4623  0.3595  0.3595  0.1343  0.1345  0.1345  0.1692  0.0985  0.0181
  0.0265  0.0046  0.0046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.66124216
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.31140885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11331335
  PAW double counting   =     10800.73100391   -10825.60598627
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.52070575
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10345150 eV

  energy without entropy =     -237.10345150  energy(sigma->0) =     -237.10345150


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




--------------------------------------- Iteration      1( 435)  ---------------------------------------


    POTLOK:  cpu time      1.5807: real time      1.5932
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     36.1581: real time     36.4745
 BZINTS: Fermi energy:   -5.406092;  120.000000 electrons
         Band energy:-0.157852E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9792: real time      3.0037
    MIXING:  cpu time      0.2260: real time      0.2274
    --------------------------------------------
      LOOP:  cpu time     40.9516: real time     41.3064

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2880722E-04  (-0.5276499E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4931229 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.264871     -0.708452 electrons x Angstroem
 Tr[quadrupol]     -1484.481938

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158491 eV
 added-field ion interaction         16.479334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96431E-01    rms(broyden)= 0.96431E-01
  rms(prec ) = 0.11072E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9933
  3.3975  3.3975  2.7980  2.7980  2.4065  2.4065  1.8910  1.8910  2.0993  1.3940
  1.3940  1.3979  1.0425  1.0425  1.0722  1.0722  0.6296  0.8229  0.8229  1.0254
  1.0254  0.9564  0.9564  0.5388  0.7349  0.7349  0.4110  0.4110  0.5285  0.5285
  0.2678  0.4481  0.3061  0.3061  0.1347  0.1347  0.1125  0.1821  0.1267  0.0178
  0.0264  0.0037  0.0037  0.0056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.66058556
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.31238410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11332582
  PAW double counting   =     10800.73213814   -10825.60712437
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.51905368
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10342269 eV

  energy without entropy =     -237.10342269  energy(sigma->0) =     -237.10342269


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




--------------------------------------- Iteration      1( 436)  ---------------------------------------


    POTLOK:  cpu time      1.5877: real time      1.5970
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     26.2312: real time     26.4338
 BZINTS: Fermi energy:   -5.404089;  120.000000 electrons
         Band energy:-0.157853E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      2.9881: real time      3.0061
    MIXING:  cpu time      0.2106: real time      0.2117
    --------------------------------------------
      LOOP:  cpu time     31.0249: real time     31.2561

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.2731761E-03  (-0.4744866E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4930840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.266192     -0.709192 electrons x Angstroem
 Tr[quadrupol]     -1484.547447

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158822 eV
 added-field ion interaction         16.496533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96266E-01    rms(broyden)= 0.96266E-01
  rms(prec ) = 0.11057E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9632
  3.6625  3.6625  2.5345  2.5345  2.2702  2.2702  1.0435  1.6240  1.6240  1.5159
  0.7232  1.1385  1.1385  0.9514  0.9514  0.9435  0.9435  0.6400  0.6400  0.9639
  0.9639  0.7487  0.7487  0.8092  0.6530  0.4686  0.4686  0.2483  0.2483  0.3104
  0.3104  0.1975  0.0825  0.0825  0.0307  0.0006  0.0364  0.0364  0.0297  0.2790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.67745371
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.31789093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11355186
  PAW double counting   =     10800.79904113   -10825.67414174
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.53079985
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10369587 eV

  energy without entropy =     -237.10369587  energy(sigma->0) =     -237.10369587


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




--------------------------------------- Iteration      1( 437)  ---------------------------------------


    POTLOK:  cpu time      1.5890: real time      1.5989
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     33.7738: real time     34.0467
 BZINTS: Fermi energy:   -5.378316;  120.000000 electrons
         Band energy:-0.157874E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9764: real time      2.9946
    MIXING:  cpu time      0.2032: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time     38.5497: real time     38.8521

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.9850698E-02  (-0.5228791E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4926284 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.285569     -0.720045 electrons x Angstroem
 Tr[quadrupol]     -1485.367790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163720 eV
 added-field ion interaction         16.748986 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95812E-01    rms(broyden)= 0.95812E-01
  rms(prec ) = 0.11024E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9744
  3.6416  3.6416  2.5124  2.5124  2.2129  2.2129  1.0651  1.8233  1.8233  1.4619
  1.4619  0.7353  0.7979  0.7979  1.3104  1.3104  0.9182  0.9182  0.4626  0.8737
  0.8737  0.8543  0.7953  0.7953  0.6443  0.6443  0.6724  0.2410  0.3829  0.3111
  0.3111  0.3123  0.1701  0.1234  0.1234  0.0502  0.0502  0.0324  0.0324  0.0004
  0.0354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.92500883
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.36368344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11173211
  PAW double counting   =     10801.13837594   -10826.01272928
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.74134067
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11354656 eV

  energy without entropy =     -237.11354656  energy(sigma->0) =     -237.11354656


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




--------------------------------------- Iteration      1( 438)  ---------------------------------------


    POTLOK:  cpu time      1.5857: real time      1.5944
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.2236: real time     34.4941
 BZINTS: Fermi energy:   -5.394915;  120.000000 electrons
         Band energy:-0.157865E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9770: real time      3.0001
    MIXING:  cpu time      0.2107: real time      0.2124
    --------------------------------------------
      LOOP:  cpu time     39.0044: real time     39.3083

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.3066789E-02  (-0.6785488E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4927846 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.280247     -0.717064 electrons x Angstroem
 Tr[quadrupol]     -1485.453158

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162368 eV
 added-field ion interaction         16.679658 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95346E-01    rms(broyden)= 0.95346E-01
  rms(prec ) = 0.10980E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9594
  3.4773  3.4773  2.5709  2.5709  1.4248  1.9705  1.9705  1.9167  1.9167  1.5141
  1.5141  1.2799  1.2799  0.8462  0.8462  0.9426  0.9426  0.8665  0.8665  0.8903
  0.8903  0.7388  0.7388  0.4203  0.4203  0.6393  0.5168  0.5168  0.3023  0.2476
  0.2476  0.3535  0.3535  0.3145  0.1781  0.1100  0.1100  0.0366  0.0310  0.0310
  0.0001  0.0139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.85703290
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.38319152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11214073
  PAW double counting   =     10801.24889647   -10826.12361920
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.65082910
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11047977 eV

  energy without entropy =     -237.11047977  energy(sigma->0) =     -237.11047977


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




--------------------------------------- Iteration      1( 439)  ---------------------------------------


    POTLOK:  cpu time      1.5830: real time      1.5943
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     36.4258: real time     36.7365
 BZINTS: Fermi energy:   -5.396276;  120.000000 electrons
         Band energy:-0.157858E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9678: real time      2.9869
    MIXING:  cpu time      0.2185: real time      0.2200
    --------------------------------------------
      LOOP:  cpu time     41.2029: real time     41.5456

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1732671E-02  (-0.1330466E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4928740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.278099     -0.715861 electrons x Angstroem
 Tr[quadrupol]     -1485.522790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161823 eV
 added-field ion interaction         16.651664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95309E-01    rms(broyden)= 0.95309E-01
  rms(prec ) = 0.10973E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9622
  3.1502  3.1502  2.8576  2.8576  1.5540  2.0399  2.0399  1.9157  1.9157  1.4858
  1.4858  1.3023  1.3023  0.5601  0.5601  0.8288  0.8288  0.9623  0.9623  1.0080
  1.0080  0.3798  0.3798  0.7688  0.7688  0.7930  0.6202  0.6202  0.6665  0.4688
  0.4688  0.2925  0.3619  0.3619  0.2653  0.0642  0.0840  0.0840  0.0003  0.0455
  0.0455  0.0246  0.0367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.82958414
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.42336888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11203282
  PAW double counting   =     10801.26507597   -10826.14000712
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.58115397
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10874710 eV

  energy without entropy =     -237.10874710  energy(sigma->0) =     -237.10874710


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




--------------------------------------- Iteration      1( 440)  ---------------------------------------


    POTLOK:  cpu time      1.5850: real time      1.5972
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.8822: real time     33.1500
 BZINTS: Fermi energy:   -5.396205;  120.000000 electrons
         Band energy:-0.157847E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9740: real time      2.9929
    MIXING:  cpu time      0.2285: real time      0.2297
    --------------------------------------------
      LOOP:  cpu time     37.6775: real time     37.9778

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.2361354E-02  (-0.1324167E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4929422 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.275906     -0.714633 electrons x Angstroem
 Tr[quadrupol]     -1485.719561

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161268 eV
 added-field ion interaction         16.623104 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95245E-01    rms(broyden)= 0.95245E-01
  rms(prec ) = 0.10962E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0098
  3.5545  3.5545  3.2277  1.7406  2.4093  2.4093  2.0742  1.9039  1.9039  1.7223
  0.8694  0.8694  0.5680  1.1435  1.1435  1.2979  1.1976  1.1976  1.0915  1.0915
  0.9220  0.9220  0.7844  0.7844  0.6552  0.6552  0.7378  0.7378  0.6040  0.3878
  0.3878  0.2441  0.2441  0.3887  0.3242  0.3242  0.0807  0.0807  0.0571  0.0571
  0.0374  0.0213  0.0213  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.80157828
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.50668424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11167739
  PAW double counting   =     10801.25590669   -10826.13100590
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.46694793
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10638575 eV

  energy without entropy =     -237.10638575  energy(sigma->0) =     -237.10638575


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




--------------------------------------- Iteration      1( 441)  ---------------------------------------


    POTLOK:  cpu time      1.5827: real time      1.5909
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     36.0019: real time     36.2771
 BZINTS: Fermi energy:   -5.408104;  120.000000 electrons
         Band energy:-0.157840E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9699: real time      2.9927
    MIXING:  cpu time      0.2108: real time      0.2119
    --------------------------------------------
      LOOP:  cpu time     40.7727: real time     41.0800

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1385890E-02  (-0.7094994E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4929764 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.274493     -0.713841 electrons x Angstroem
 Tr[quadrupol]     -1485.817888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160911 eV
 added-field ion interaction         16.604691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95192E-01    rms(broyden)= 0.95192E-01
  rms(prec ) = 0.10955E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0170
  3.8750  3.1438  3.1438  2.8671  2.1842  2.1842  2.0903  2.0903  1.7259  1.3362
  1.3362  1.3885  0.6671  1.0183  1.0183  1.0595  1.0595  0.4203  0.8071  0.8071
  0.7849  0.7849  0.7449  0.5811  0.5811  0.5836  0.2983  0.2983  0.1491  0.1544
  0.1544  0.4014  0.2756  0.2286  0.2286  0.1446  0.0044  0.0044  0.0304  0.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.78352209
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.55143321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11151614
  PAW double counting   =     10801.24803087   -10826.12325498
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.40247072
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10499986 eV

  energy without entropy =     -237.10499986  energy(sigma->0) =     -237.10499986


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




--------------------------------------- Iteration      1( 442)  ---------------------------------------


    POTLOK:  cpu time      1.5946: real time      1.6031
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.5377: real time     33.7999
 BZINTS: Fermi energy:   -5.368795;  120.000000 electrons
         Band energy:-0.158281E+04;  BLOECHL correction:   -0.002337
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0094: real time      3.0278
    MIXING:  cpu time      0.2020: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time     38.3569: real time     38.6475

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1518597E+00  (-0.1056936E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4367654 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.351926     -0.757211 electrons x Angstroem
 Tr[quadrupol]     -1490.737662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181058 eV
 added-field ion interaction         17.613518 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43780E+00    rms(broyden)= 0.43780E+00
  rms(prec ) = 0.53032E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9960
  3.8956  3.1215  3.1215  2.8625  2.2508  2.2508  1.8597  1.8597  1.7914  1.3797
  1.3797  1.3813  1.1355  1.1355  0.6284  0.9466  0.9466  0.9019  0.9019  0.6486
  0.6486  0.3651  0.6739  0.6739  0.6805  0.5505  0.5505  0.2216  0.2650  0.2650
  0.4433  0.2628  0.2628  0.1829  0.1829  0.1078  0.0355  0.0383  0.0009  0.0009
  0.0230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.77220329
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.26131054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08204114
  PAW double counting   =     10796.81846392   -10821.68557300
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.81177433
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.25685957 eV

  energy without entropy =     -237.25685957  energy(sigma->0) =     -237.25685957


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




--------------------------------------- Iteration      1( 443)  ---------------------------------------


    POTLOK:  cpu time      1.5937: real time      1.6025
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     37.4759: real time     37.8095
 BZINTS: Fermi energy:   -5.373584;  120.000000 electrons
         Band energy:-0.158298E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9675: real time      2.9853
    MIXING:  cpu time      0.2100: real time      0.2111
    --------------------------------------------
      LOOP:  cpu time     42.2546: real time     42.6159

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1367517E+00  (-0.3168195E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4140167 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.367860     -0.766136 electrons x Angstroem
 Tr[quadrupol]     -1489.759643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185351 eV
 added-field ion interaction         17.821113 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79049E+00    rms(broyden)= 0.79049E+00
  rms(prec ) = 0.94011E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9956
  3.9283  3.0708  3.0708  3.0006  2.3226  2.3226  2.0931  2.0931  0.9876  0.9876
  1.4891  1.4891  1.4362  1.3139  1.3139  0.5622  1.0805  0.9061  0.9061  0.8626
  0.8626  0.7203  0.6204  0.6204  0.2522  0.2522  0.3558  0.3558  0.4882  0.4213
  0.4213  0.2250  0.2250  0.2551  0.2551  0.0767  0.0881  0.0213  0.0000  0.0066
  0.0326  0.0237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.97550472
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.44330132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08703298
  PAW double counting   =     10796.58097110   -10821.44710481
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.97580387
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39361125 eV

  energy without entropy =     -237.39361125  energy(sigma->0) =     -237.39361125


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




--------------------------------------- Iteration      1( 444)  ---------------------------------------


    POTLOK:  cpu time      1.6012: real time      1.6098
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     35.8103: real time     36.0813
 BZINTS: Fermi energy:   -5.390823;  120.000000 electrons
         Band energy:-0.158308E+04;  BLOECHL correction:   -0.004393
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      3.0641: real time      3.0837
    MIXING:  cpu time      0.2194: real time      0.2206
    --------------------------------------------
      LOOP:  cpu time     40.7085: real time     41.0089

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2320847E+00  (-0.7175029E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3704049 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.426201     -0.798813 electrons x Angstroem
 Tr[quadrupol]     -1493.678977

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201499 eV
 added-field ion interaction         18.581216 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88278E+00    rms(broyden)= 0.88278E+00
  rms(prec ) = 0.10758E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9805
  3.7779  3.0087  3.0087  2.9734  2.3697  2.3697  2.0438  2.0438  1.1671  1.1671
  1.3488  1.3488  1.3644  1.2280  1.2280  1.1471  0.9451  0.9451  0.9319  0.9319
  0.5028  0.6882  0.6882  0.7004  0.5875  0.5875  0.3452  0.3452  0.2450  0.2450
  0.3198  0.3198  0.3765  0.2769  0.2769  0.0871  0.0769  0.0769  0.0345  0.0221
  0.0051  0.0004  0.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.71945930
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.30528457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07496948
  PAW double counting   =     10795.48564699   -10820.35082392
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.07875321
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.62569599 eV

  energy without entropy =     -237.62569599  energy(sigma->0) =     -237.62569599


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




--------------------------------------- Iteration      1( 445)  ---------------------------------------


    POTLOK:  cpu time      1.5970: real time      1.6058
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.6430: real time     34.9210
 BZINTS: Fermi energy:   -5.384699;  120.000000 electrons
         Band energy:-0.158327E+04;  BLOECHL correction:   -0.004762
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0523: real time      3.0715
    MIXING:  cpu time      0.2268: real time      0.2285
    --------------------------------------------
      LOOP:  cpu time     39.5320: real time     39.8398

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2722174E-01  (-0.5982989E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3714267 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.421310     -0.796073 electrons x Angstroem
 Tr[quadrupol]     -1492.881969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200119 eV
 added-field ion interaction         18.517487 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89154E+00    rms(broyden)= 0.89154E+00
  rms(prec ) = 0.10835E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9673
  3.5438  2.9465  2.9465  2.7271  2.7271  2.1522  2.1522  2.2361  1.2181  1.2181
  1.3902  1.3902  1.3638  1.2825  1.2825  0.5251  1.1354  0.9465  0.9465  0.8290
  0.8290  0.7844  0.7844  0.7155  0.7155  0.2395  0.2395  0.3566  0.3566  0.4968
  0.3216  0.3216  0.3393  0.3268  0.3268  0.1576  0.0607  0.0607  0.0606  0.0606
  0.0273  0.0143  0.0012  0.0065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.65711050
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.08307783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08015788
  PAW double counting   =     10795.48718009   -10820.35201029
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.27136802
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.65291773 eV

  energy without entropy =     -237.65291773  energy(sigma->0) =     -237.65291773


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




--------------------------------------- Iteration      1( 446)  ---------------------------------------


    POTLOK:  cpu time      1.5920: real time      1.6024
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.9467: real time     34.2611
 BZINTS: Fermi energy:   -5.365012;  120.000000 electrons
         Band energy:-0.158391E+04;  BLOECHL correction:   -0.007564
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      3.0156: real time      3.0377
    MIXING:  cpu time      0.2096: real time      0.2108
    --------------------------------------------
      LOOP:  cpu time     38.7765: real time     39.1246

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.8241937E-01  (-0.9168398E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3743432 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.392594     -0.779990 electrons x Angstroem
 Tr[quadrupol]     -1487.116572

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.192115 eV
 added-field ion interaction         18.143370 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91978E+00    rms(broyden)= 0.91978E+00
  rms(prec ) = 0.11182E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9619
  3.2077  3.2077  3.1990  3.1990  3.0612  2.5423  1.8962  1.8962  1.7397  1.4096
  1.4096  0.8719  0.8719  0.5211  0.9132  0.9132  0.7338  0.7338  0.7721  0.5701
  0.5701  0.6629  0.5379  0.5379  0.3012  0.3012  0.5362  0.1675  0.1675  0.2708
  0.2708  0.2105  0.0718  0.0546  0.0546  0.0266  0.0266  0.0019  0.0229  0.0127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.29099749
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.18006247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09913176
  PAW double counting   =     10797.12301281   -10821.98719166
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.91031497
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.73533710 eV

  energy without entropy =     -237.73533710  energy(sigma->0) =     -237.73533710


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




--------------------------------------- Iteration      1( 447)  ---------------------------------------


    POTLOK:  cpu time      1.5843: real time      1.5931
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     32.8825: real time     33.1374
 BZINTS: Fermi energy:   -5.381262;  120.000000 electrons
         Band energy:-0.158093E+04;  BLOECHL correction:   -0.007894
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      3.0175: real time      3.0373
    MIXING:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time     37.6993: real time     37.9847

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5923938E+00  (-0.3352568E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4638221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.326004     -0.742692 electrons x Angstroem
 Tr[quadrupol]     -1492.524689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174181 eV
 added-field ion interaction         17.275795 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28511E+00    rms(broyden)= 0.28510E+00
  rms(prec ) = 0.33392E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9646
  3.3200  3.3200  3.1710  3.1710  2.9256  2.9256  2.0329  2.0329  1.7456  1.2173
  1.2173  0.8950  0.8950  0.9515  0.9515  0.5241  0.8200  0.8200  0.7226  0.7226
  0.5851  0.5851  0.5602  0.5602  0.5390  0.5390  0.3222  0.3222  0.2609  0.1841
  0.1841  0.1362  0.1362  0.0652  0.0652  0.0344  0.0299  0.0299  0.0237  0.0013
  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.44135701
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.70344906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08948342
  PAW double counting   =     10797.19648100   -10822.06484007
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.93106557
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14294332 eV

  energy without entropy =     -237.14294332  energy(sigma->0) =     -237.14294332


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




--------------------------------------- Iteration      1( 448)  ---------------------------------------


    POTLOK:  cpu time      1.5830: real time      1.5934
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.7578: real time     34.0357
 BZINTS: Fermi energy:   -5.398594;  120.000000 electrons
         Band energy:-0.157818E+04;  BLOECHL correction:   -0.010403
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      3.0354: real time      3.0542
    MIXING:  cpu time      0.2130: real time      0.2141
    --------------------------------------------
      LOOP:  cpu time     38.6023: real time     38.9107

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.1562903E-02  (-0.4128148E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4740706 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.347853     -0.754930 electrons x Angstroem
 Tr[quadrupol]     -1493.345670

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179969 eV
 added-field ion interaction         17.560453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13857E+00    rms(broyden)= 0.13856E+00
  rms(prec ) = 0.17471E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9868
  3.4541  3.4541  3.2249  3.2249  2.9951  2.9951  1.9618  1.9618  1.8021  1.6015
  1.1820  1.1820  0.9350  0.9350  0.5127  0.8907  0.8907  0.9554  0.9554  0.6708
  0.6708  0.5882  0.5882  0.5822  0.5822  0.2792  0.2792  0.4576  0.3503  0.1651
  0.1651  0.2243  0.2243  0.2130  0.0700  0.0700  0.0531  0.0316  0.0316  0.0241
  0.0017  0.0074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.72022716
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.72089750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08317736
  PAW double counting   =     10800.01583344   -10824.88827408
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1578.18366255
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14450623 eV

  energy without entropy =     -237.14450623  energy(sigma->0) =     -237.14450623


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




--------------------------------------- Iteration      1( 449)  ---------------------------------------


    POTLOK:  cpu time      1.5898: real time      1.5985
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.6479: real time     34.9320
 BZINTS: Fermi energy:   -5.389136;  120.000000 electrons
         Band energy:-0.157923E+04;  BLOECHL correction:   -0.012741
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      3.0361: real time      3.0541
    MIXING:  cpu time      0.2184: real time      0.2196
    --------------------------------------------
      LOOP:  cpu time     39.5041: real time     39.8162

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3112987E-01  (-0.1179964E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4610135 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.356349     -0.759689 electrons x Angstroem
 Tr[quadrupol]     -1493.952300

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182245 eV
 added-field ion interaction         17.671147 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18090E+00    rms(broyden)= 0.18090E+00
  rms(prec ) = 0.23504E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9926
  3.5608  3.5608  3.1797  3.1797  3.1357  3.0271  2.0335  2.0335  1.8379  1.5613
  1.1703  1.1703  0.9346  0.9346  1.0282  1.0282  0.5258  0.8495  0.8495  0.4499
  0.4499  0.5974  0.5974  0.6539  0.6539  0.5992  0.5992  0.2581  0.2581  0.4919
  0.3722  0.2311  0.2311  0.2484  0.1601  0.0810  0.0469  0.0309  0.0309  0.0242
  0.0067  0.0046  0.0046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.82864508
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.81369060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07598779
  PAW double counting   =     10798.81193274   -10823.68188281
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.22571822
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.17563610 eV

  energy without entropy =     -237.17563610  energy(sigma->0) =     -237.17563610


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




--------------------------------------- Iteration      1( 450)  ---------------------------------------


    POTLOK:  cpu time      1.5892: real time      1.5975
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     35.7904: real time     36.0680
 BZINTS: Fermi energy:   -5.378373;  120.000000 electrons
         Band energy:-0.157915E+04;  BLOECHL correction:   -0.013470
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0329: real time      3.0555
    MIXING:  cpu time      0.2263: real time      0.2277
    --------------------------------------------
      LOOP:  cpu time     40.6515: real time     40.9616

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3384395E-01  (-0.3569110E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4605497 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.369022     -0.766787 electrons x Angstroem
 Tr[quadrupol]     -1494.137122

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185666 eV
 added-field ion interaction         17.836258 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18442E+00    rms(broyden)= 0.18442E+00
  rms(prec ) = 0.23871E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9982
  3.5959  3.5959  3.4115  3.4115  3.1194  3.1194  1.8977  1.8552  1.8552  1.5454
  0.8609  0.8609  1.2289  1.1707  1.1707  0.9423  0.9423  0.5202  0.9898  0.8506
  0.8506  0.7050  0.7050  0.5701  0.5701  0.4531  0.4531  0.4588  0.4588  0.2489
  0.2489  0.2480  0.2480  0.2381  0.1232  0.1232  0.0706  0.0706  0.0486  0.0277
  0.0277  0.0221  0.0025  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.99033438
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90334.08007446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07514291
  PAW double counting   =     10798.64465770   -10823.51382686
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.15480367
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.20948005 eV

  energy without entropy =     -237.20948005  energy(sigma->0) =     -237.20948005


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




--------------------------------------- Iteration      1( 451)  ---------------------------------------


    POTLOK:  cpu time      1.5830: real time      1.5928
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     32.2340: real time     32.5032
 BZINTS: Fermi energy:   -5.423095;  120.000000 electrons
         Band energy:-0.157926E+04;  BLOECHL correction:   -0.009768
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0250: real time      3.0423
    MIXING:  cpu time      0.2112: real time      0.2123
    --------------------------------------------
      LOOP:  cpu time     37.0663: real time     37.3637

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.9024380E-01  (-0.2850108E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4739919 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.331677     -0.745870 electrons x Angstroem
 Tr[quadrupol]     -1494.010797

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175675 eV
 added-field ion interaction         17.349714 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13541E+00    rms(broyden)= 0.13541E+00
  rms(prec ) = 0.17255E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9719
  3.6681  3.6681  2.7807  2.7807  2.9428  2.4395  2.4395  1.6842  1.6842  1.2427
  1.2427  1.1716  1.1716  0.6661  0.6661  0.8814  0.8814  0.6925  0.6925  0.7083
  0.7083  0.6125  0.6125  0.5023  0.5023  0.2877  0.2997  0.2997  0.1678  0.2753
  0.1584  0.0757  0.0757  0.0753  0.0365  0.0365  0.0195  0.0195  0.0038  0.0038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.51378177
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.40345320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07782482
  PAW double counting   =     10799.75384221   -10824.62596311
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.26435869
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11923624 eV

  energy without entropy =     -237.11923624  energy(sigma->0) =     -237.11923624


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




--------------------------------------- Iteration      1( 452)  ---------------------------------------


    POTLOK:  cpu time      1.5910: real time      1.5999
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     34.4735: real time     34.7569
 BZINTS: Fermi energy:   -5.406478;  120.000000 electrons
         Band energy:-0.158093E+04;  BLOECHL correction:   -0.010441
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0343: real time      3.0537
    MIXING:  cpu time      0.2023: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time     39.3147: real time     39.6276

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3314142E-01  (-0.6858661E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4738619 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.346837     -0.754361 electrons x Angstroem
 Tr[quadrupol]     -1493.544223

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179697 eV
 added-field ion interaction         17.547219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13510E+00    rms(broyden)= 0.13510E+00
  rms(prec ) = 0.17158E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9903
  3.5233  3.5233  3.0264  2.7652  2.7652  2.5509  2.2833  1.8086  1.4906  1.4906
  1.3213  1.3213  1.3996  1.3996  0.9396  0.9396  0.6135  0.6135  0.7388  0.7388
  0.7454  0.7454  0.6170  0.5204  0.5204  0.2360  0.3155  0.3155  0.3062  0.2580
  0.2580  0.1269  0.1269  0.0819  0.0725  0.0275  0.0275  0.0199  0.0199  0.0040
  0.0040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.70726471
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.96250045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07758654
  PAW double counting   =     10799.64257816   -10824.51384603
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.93255052
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15237766 eV

  energy without entropy =     -237.15237766  energy(sigma->0) =     -237.15237766


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




--------------------------------------- Iteration      1( 453)  ---------------------------------------


    POTLOK:  cpu time      1.5796: real time      1.5885
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     36.0109: real time     36.3138
 BZINTS: Fermi energy:   -5.419365;  120.000000 electrons
         Band energy:-0.158227E+04;  BLOECHL correction:   -0.007828
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      3.0326: real time      3.0501
    MIXING:  cpu time      0.2103: real time      0.2114
    --------------------------------------------
      LOOP:  cpu time     40.8467: real time     41.1771

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.3799254E-01  (-0.5115332E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4882501 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.320232     -0.739460 electrons x Angstroem
 Tr[quadrupol]     -1492.082439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172668 eV
 added-field ion interaction         17.200602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84401E-01    rms(broyden)= 0.84400E-01
  rms(prec ) = 0.10325E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0001
  3.4792  2.9736  2.9736  2.9900  2.4661  2.3910  2.0414  2.0414  2.1510  2.1510
  1.2355  1.2355  1.4143  1.4143  0.8207  0.8207  0.8931  0.8931  0.7991  0.7991
  0.7571  0.7571  0.7316  0.6073  0.6073  0.4304  0.4304  0.2526  0.2872  0.2872
  0.2878  0.1138  0.1182  0.1182  0.0595  0.0595  0.0320  0.0319  0.0319  0.0121
  0.0032  0.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.36767667
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.25293878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07936991
  PAW double counting   =     10800.15926905   -10825.03054639
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.26630554
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11438512 eV

  energy without entropy =     -237.11438512  energy(sigma->0) =     -237.11438512


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




--------------------------------------- Iteration      1( 454)  ---------------------------------------


    POTLOK:  cpu time      1.5751: real time      1.5854
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.9153: real time     35.2021
 BZINTS: Fermi energy:   -5.417228;  120.000000 electrons
         Band energy:-0.158328E+04;  BLOECHL correction:   -0.003100
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0404: real time      3.0593
    MIXING:  cpu time      0.2202: real time      0.2213
    --------------------------------------------
      LOOP:  cpu time     39.7639: real time     40.0811

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.7649322E-03  (-0.7219258E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4956925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.303091     -0.729859 electrons x Angstroem
 Tr[quadrupol]     -1489.254845

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168214 eV
 added-field ion interaction         16.977279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63333E-01    rms(broyden)= 0.63333E-01
  rms(prec ) = 0.78254E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9881
  3.2356  3.2356  3.4758  3.0047  2.4774  2.4774  2.1758  2.1758  1.8628  1.8628
  1.2400  1.2400  1.4359  1.2769  1.0064  1.0064  0.8347  0.8347  0.4225  0.4225
  0.7708  0.7708  0.6435  0.6435  0.6659  0.4719  0.4719  0.2480  0.4300  0.4300
  0.2433  0.2433  0.2312  0.2312  0.0930  0.0448  0.0330  0.0330  0.0347  0.0269
  0.0052  0.0052  0.0119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.14880788
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.02906712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08409649
  PAW double counting   =     10800.73331577   -10825.60439591
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.27699711
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11515006 eV

  energy without entropy =     -237.11515006  energy(sigma->0) =     -237.11515006


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




--------------------------------------- Iteration      1( 455)  ---------------------------------------


    POTLOK:  cpu time      1.5732: real time      1.5818
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.8273: real time     36.0990
 BZINTS: Fermi energy:   -5.441015;  120.000000 electrons
         Band energy:-0.158318E+04;  BLOECHL correction:   -0.001724
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0054: real time      3.0234
    MIXING:  cpu time      0.2255: real time      0.2274
    --------------------------------------------
      LOOP:  cpu time     40.6445: real time     40.9447

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1215705E-01  (-0.3882448E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4939911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.287027     -0.720862 electrons x Angstroem
 Tr[quadrupol]     -1489.259438

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164092 eV
 added-field ion interaction         16.767993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86223E-01    rms(broyden)= 0.86222E-01
  rms(prec ) = 0.10001E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0060
  3.7446  3.7446  3.6434  2.7813  2.5492  2.5492  2.1284  2.1284  1.6727  1.6727
  1.2098  1.2098  1.2978  1.2978  0.7169  0.7169  0.9493  0.9493  0.9438  0.9438
  0.7828  0.7828  0.7111  0.7111  0.5009  0.5009  0.6542  0.5039  0.5039  0.2659
  0.3545  0.2614  0.2614  0.1552  0.1552  0.1076  0.0405  0.0477  0.0477  0.0262
  0.0262  0.0101  0.0017  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.94364348
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.90954568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08310612
  PAW double counting   =     10800.71094890   -10825.58312836
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.17710742
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10299301 eV

  energy without entropy =     -237.10299301  energy(sigma->0) =     -237.10299301


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




--------------------------------------- Iteration      1( 456)  ---------------------------------------


    POTLOK:  cpu time      1.5739: real time      1.5838
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     33.3768: real time     33.6395
 BZINTS: Fermi energy:   -5.426865;  120.000000 electrons
         Band energy:-0.158230E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9999: real time      3.0189
    MIXING:  cpu time      0.2099: real time      0.2115
    --------------------------------------------
      LOOP:  cpu time     38.1686: real time     38.4618

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1158370E-02  (-0.2730853E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4932274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.308674     -0.732986 electrons x Angstroem
 Tr[quadrupol]     -1490.939131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169658 eV
 added-field ion interaction         17.050015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91015E-01    rms(broyden)= 0.91015E-01
  rms(prec ) = 0.10542E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0429
  3.7417  3.7417  3.5830  2.6137  2.6137  2.6410  2.3222  2.3222  1.6918  1.6918
  1.4255  0.9039  0.9039  0.9738  0.9738  0.8468  0.8468  0.5730  0.5730  0.8555
  0.8555  0.7659  0.7659  0.6457  0.6457  0.5126  0.4190  0.2538  0.2538  0.2446
  0.1463  0.1463  0.0760  0.0392  0.0392  0.0225  0.0225  0.0170  0.0022  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.22009978
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.05926275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07906002
  PAW double counting   =     10800.31252421   -10825.18398556
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.30167703
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10415138 eV

  energy without entropy =     -237.10415138  energy(sigma->0) =     -237.10415138


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




--------------------------------------- Iteration      1( 457)  ---------------------------------------


    POTLOK:  cpu time      1.5715: real time      1.5808
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     34.0305: real time     34.3047
 BZINTS: Fermi energy:   -5.448172;  120.000000 electrons
         Band energy:-0.158176E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      2.9597: real time      2.9807
    MIXING:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time     38.7722: real time     39.0784

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.9875016E-02  (-0.6387084E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4933772 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.283538     -0.718907 electrons x Angstroem
 Tr[quadrupol]     -1489.747999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163203 eV
 added-field ion interaction         16.722532 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89691E-01    rms(broyden)= 0.89691E-01
  rms(prec ) = 0.10427E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0422
  3.3726  3.3726  3.4835  2.7724  2.7724  2.7367  2.2036  2.2036  1.7425  1.7148
  1.7148  1.1403  1.1403  0.8648  0.8648  0.9711  0.9711  0.7497  0.7497  0.7322
  0.7322  0.7602  0.7602  0.7284  0.7284  0.4869  0.4869  0.4620  0.2292  0.2292
  0.2205  0.2337  0.1746  0.0770  0.0434  0.0434  0.0173  0.0186  0.0186  0.0022
  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.89907150
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.27505190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08510043
  PAW double counting   =     10800.52145816   -10825.39433848
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.75960602
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09427636 eV

  energy without entropy =     -237.09427636  energy(sigma->0) =     -237.09427636


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




--------------------------------------- Iteration      1( 458)  ---------------------------------------


    POTLOK:  cpu time      1.5682: real time      1.5777
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     34.8600: real time     35.1671
 BZINTS: Fermi energy:   -5.424829;  120.000000 electrons
         Band energy:-0.158211E+04;  BLOECHL correction:   -0.001132
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      3.0192: real time      3.0380
    MIXING:  cpu time      0.2110: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time     39.6715: real time     40.0087

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1289555E-01  (-0.2489928E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4934825 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282786     -0.718486 electrons x Angstroem
 Tr[quadrupol]     -1488.503645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163012 eV
 added-field ion interaction         16.712729 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86413E-01    rms(broyden)= 0.86413E-01
  rms(prec ) = 0.10067E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0875
  3.7448  3.7448  3.5790  2.8961  2.8961  2.4917  2.4917  2.0899  2.0899  1.8905
  1.3347  1.3347  1.4613  1.0314  1.0314  1.2571  0.7997  0.7997  0.4758  0.4758
  0.9185  0.9185  0.7985  0.7985  0.6038  0.6038  0.6765  0.3907  0.3907  0.4683
  0.4683  0.2476  0.1309  0.1309  0.0710  0.0417  0.0417  0.0188  0.0189  0.0189
  0.0019  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.88946007
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.92872207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08563206
  PAW double counting   =     10800.33216913   -10825.20314591
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.11165514
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10717191 eV

  energy without entropy =     -237.10717191  energy(sigma->0) =     -237.10717191


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




--------------------------------------- Iteration      1( 459)  ---------------------------------------


    POTLOK:  cpu time      1.5741: real time      1.5833
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     34.4714: real time     34.7640
 BZINTS: Fermi energy:   -5.404891;  120.000000 electrons
         Band energy:-0.158300E+04;  BLOECHL correction:   -0.003125
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      3.0154: real time      3.0355
    MIXING:  cpu time      0.2200: real time      0.2216
    --------------------------------------------
      LOOP:  cpu time     39.2942: real time     39.6177

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1441715E-01  (-0.4099959E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4978496 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282964     -0.718586 electrons x Angstroem
 Tr[quadrupol]     -1486.870128

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163058 eV
 added-field ion interaction         16.715056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72205E-01    rms(broyden)= 0.72202E-01
  rms(prec ) = 0.85590E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1146
  3.8963  3.8963  3.4894  3.4894  3.1854  3.1854  2.2969  2.2969  1.8082  1.8082
  1.2059  1.2059  1.4882  1.4882  1.0161  1.0161  0.8619  0.8619  0.9687  0.8732
  0.8732  0.7680  0.7680  0.7805  0.7805  0.4871  0.4871  0.4990  0.4736  0.3032
  0.3032  0.3386  0.2468  0.1282  0.1282  0.0733  0.0733  0.0255  0.0255  0.0059
  0.0008  0.0069  0.0125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.89174180
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.05990201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08812751
  PAW double counting   =     10800.07004641   -10824.93913259
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.00156014
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12158907 eV

  energy without entropy =     -237.12158907  energy(sigma->0) =     -237.12158907


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




--------------------------------------- Iteration      1( 460)  ---------------------------------------


    POTLOK:  cpu time      1.5707: real time      1.5804
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.0593: real time     34.3289
 BZINTS: Fermi energy:   -5.449484;  120.000000 electrons
         Band energy:-0.158198E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9803: real time      2.9983
    MIXING:  cpu time      0.2278: real time      0.2290
    --------------------------------------------
      LOOP:  cpu time     38.8463: real time     39.1449

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.2705378E-01  (-0.2719050E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4936216 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.274676     -0.713944 electrons x Angstroem
 Tr[quadrupol]     -1489.237291

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160958 eV
 added-field ion interaction         16.607074 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91839E-01    rms(broyden)= 0.91837E-01
  rms(prec ) = 0.10625E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1404
  3.9411  3.9411  3.6173  3.6173  3.0615  3.0615  2.5322  2.5322  2.0307  1.7890
  1.7890  1.4733  1.4733  1.0311  1.0311  1.0400  1.0400  0.9787  0.9787  1.0249
  0.8641  0.8641  0.8373  0.7087  0.7087  0.5880  0.5880  0.4974  0.4974  0.2702
  0.2702  0.3798  0.3474  0.2457  0.1075  0.1075  0.1149  0.1149  0.0227  0.0227
  0.0237  0.0053  0.0002  0.0058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.78585949
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.94457773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08359867
  PAW double counting   =     10800.28628691   -10825.15872647
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.97606610
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09453529 eV

  energy without entropy =     -237.09453529  energy(sigma->0) =     -237.09453529


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




--------------------------------------- Iteration      1( 461)  ---------------------------------------


    POTLOK:  cpu time      1.5758: real time      1.5844
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     34.4633: real time     34.7494
 BZINTS: Fermi energy:   -5.430642;  120.000000 electrons
         Band energy:-0.158224E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      2.9694: real time      2.9882
    MIXING:  cpu time      0.2097: real time      0.2110
    --------------------------------------------
      LOOP:  cpu time     39.2266: real time     39.5416

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.9953767E-02  (-0.2444929E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4931299 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.282802     -0.718495 electrons x Angstroem
 Tr[quadrupol]     -1488.638797

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163016 eV
 added-field ion interaction         16.712941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91287E-01    rms(broyden)= 0.91287E-01
  rms(prec ) = 0.10592E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1881
  4.0099  4.0099  3.2520  3.2520  3.7335  2.9075  2.9075  2.1765  1.9761  1.8817
  1.8817  1.1108  1.1108  1.3997  1.3997  1.2764  0.9448  0.9448  0.6430  0.6430
  0.8714  0.8379  0.6029  0.6029  0.6573  0.5715  0.4348  0.4348  0.2324  0.2324
  0.1584  0.1584  0.1020  0.0329  0.0402  0.0402  0.0233  0.0233  0.0039  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.88966746
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.79993500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08391799
  PAW double counting   =     10799.99303976   -10824.86419953
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.23606969
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10448906 eV

  energy without entropy =     -237.10448906  energy(sigma->0) =     -237.10448906


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




--------------------------------------- Iteration      1( 462)  ---------------------------------------


    POTLOK:  cpu time      1.5765: real time      1.5856
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.5438: real time     33.8097
 BZINTS: Fermi energy:   -5.413990;  120.000000 electrons
         Band energy:-0.158255E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9839: real time      3.0013
    MIXING:  cpu time      0.2028: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time     38.3152: real time     38.6089

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.7954955E-02  (-0.3171864E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4927510 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.298694     -0.727396 electrons x Angstroem
 Tr[quadrupol]     -1488.828156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167080 eV
 added-field ion interaction         16.919991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91044E-01    rms(broyden)= 0.91044E-01
  rms(prec ) = 0.10584E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2121
  3.9350  3.9350  3.4258  3.4258  3.7298  3.0771  2.6177  2.6177  1.8766  1.8766
  1.9298  1.8358  1.0898  1.0898  1.4609  1.4609  1.1970  0.9437  0.9437  0.6535
  0.6535  0.7928  0.7928  0.8279  0.6453  0.6453  0.4894  0.3445  0.3445  0.2604
  0.2604  0.1262  0.1262  0.1068  0.0427  0.0457  0.0457  0.0091  0.0091  0.0061
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.09265315
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.69718210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08078747
  PAW double counting   =     10799.33750363   -10824.20699809
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.54829801
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11244401 eV

  energy without entropy =     -237.11244401  energy(sigma->0) =     -237.11244401


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




--------------------------------------- Iteration      1( 463)  ---------------------------------------


    POTLOK:  cpu time      1.5768: real time      1.5856
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     34.4391: real time     34.7161
 BZINTS: Fermi energy:   -5.417903;  120.000000 electrons
         Band energy:-0.158204E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9714: real time      2.9926
    MIXING:  cpu time      0.2103: real time      0.2117
    --------------------------------------------
      LOOP:  cpu time     39.2060: real time     39.5144

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.3600303E-02  (-0.1461447E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4930174 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.297867     -0.726933 electrons x Angstroem
 Tr[quadrupol]     -1489.245069

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166868 eV
 added-field ion interaction         16.909213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90686E-01    rms(broyden)= 0.90686E-01
  rms(prec ) = 0.10543E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2086
  3.9874  3.9874  3.6682  3.6682  2.9962  2.9962  2.5816  2.5816  1.9535  1.9535
  1.8819  1.5950  1.5950  1.5793  1.5793  1.0813  1.0813  0.9536  0.9536  0.9923
  0.8453  0.6314  0.6314  0.7041  0.7041  0.6841  0.6392  0.4409  0.4409  0.4520
  0.1902  0.1902  0.1107  0.1107  0.1345  0.0543  0.0490  0.0490  0.0138  0.0138
  0.0028  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08208874
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.19035476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08116370
  PAW double counting   =     10799.56476405   -10824.43476978
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.04082561
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10884371 eV

  energy without entropy =     -237.10884371  energy(sigma->0) =     -237.10884371


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




--------------------------------------- Iteration      1( 464)  ---------------------------------------


    POTLOK:  cpu time      1.5761: real time      1.5859
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     36.4749: real time     36.7586
 BZINTS: Fermi energy:   -5.419331;  120.000000 electrons
         Band energy:-0.158205E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9841: real time      3.0030
    MIXING:  cpu time      0.2180: real time      0.2199
    --------------------------------------------
      LOOP:  cpu time     41.2620: real time     41.5764

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6436478E-04  (-0.6043860E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4930328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.297747     -0.726866 electrons x Angstroem
 Tr[quadrupol]     -1489.233580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166837 eV
 added-field ion interaction         16.907657 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90659E-01    rms(broyden)= 0.90659E-01
  rms(prec ) = 0.10540E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1980
  3.9804  3.9804  3.6874  3.6874  3.0703  3.0703  2.5581  2.5581  2.1172  1.9926
  1.9926  1.6598  1.6598  1.5312  1.5312  1.1365  1.1365  0.9467  0.9467  0.9902
  0.8945  0.6977  0.6977  0.6325  0.6325  0.6331  0.6331  0.5361  0.4378  0.4378
  0.2224  0.2224  0.0919  0.0919  0.1371  0.0505  0.0784  0.0784  0.0288  0.0288
  0.0118  0.0056  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.08056277
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.18100418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08119089
  PAW double counting   =     10799.55033132   -10824.42029657
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.04878225
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10890807 eV

  energy without entropy =     -237.10890807  energy(sigma->0) =     -237.10890807


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




--------------------------------------- Iteration      1( 465)  ---------------------------------------


    POTLOK:  cpu time      1.5750: real time      1.5850
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     30.4594: real time     30.6890
 BZINTS: Fermi energy:   -5.419573;  120.000000 electrons
         Band energy:-0.158197E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      2.9637: real time      2.9811
    MIXING:  cpu time      0.2283: real time      0.2296
    --------------------------------------------
      LOOP:  cpu time     35.2346: real time     35.4929

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.6436295E-03  (-0.5811042E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4931394 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.296530     -0.726184 electrons x Angstroem
 Tr[quadrupol]     -1489.203583

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166524 eV
 added-field ion interaction         16.891799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90722E-01    rms(broyden)= 0.90722E-01
  rms(prec ) = 0.10544E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1945
  3.9765  3.9765  3.7089  3.7089  3.1069  3.1069  2.6161  2.6161  1.9961  1.9961
  1.9189  1.9189  1.5623  1.5623  1.1945  1.1945  1.4189  0.9479  0.9479  1.0089
  0.8910  0.5027  0.5027  0.7005  0.7005  0.6144  0.6144  0.6314  0.6314  0.5395
  0.3987  0.3987  0.2357  0.2357  0.1323  0.1010  0.1010  0.0359  0.0359  0.0299
  0.0199  0.0199  0.0028  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.06501801
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.24665403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08120923
  PAW double counting   =     10799.64240449   -10824.51257057
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.96676152
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10826444 eV

  energy without entropy =     -237.10826444  energy(sigma->0) =     -237.10826444


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




--------------------------------------- Iteration      1( 466)  ---------------------------------------


    POTLOK:  cpu time      1.5708: real time      1.5856
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.2196: real time     36.5459
 BZINTS: Fermi energy:   -5.418359;  120.000000 electrons
         Band energy:-0.158205E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      2.9789: real time      2.9996
    MIXING:  cpu time      0.2118: real time      0.2129
    --------------------------------------------
      LOOP:  cpu time     40.9900: real time     41.3529

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2368534E-03  (-0.4607723E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4928550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.294744     -0.725184 electrons x Angstroem
 Tr[quadrupol]     -1489.134067

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166066 eV
 added-field ion interaction         16.868531 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90230E-01    rms(broyden)= 0.90230E-01
  rms(prec ) = 0.10505E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1739
  4.1921  3.5061  3.5061  3.4190  2.2797  2.2797  2.4387  2.4387  2.0826  2.0826
  2.0763  1.6301  1.1094  1.1094  1.3328  1.3328  0.8749  0.8749  1.0429  1.0429
  0.7123  0.7123  0.7440  0.7440  0.7147  0.5363  0.5363  0.5288  0.3635  0.2826
  0.0976  0.0976  0.0600  0.0533  0.0533  0.0197  0.0197  0.0211  0.0038  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.04220860
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.14103184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08240043
  PAW double counting   =     10799.57959844   -10824.44921871
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.05154816
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10850130 eV

  energy without entropy =     -237.10850130  energy(sigma->0) =     -237.10850130


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




--------------------------------------- Iteration      1( 467)  ---------------------------------------


    POTLOK:  cpu time      1.5868: real time      1.5957
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     34.2611: real time     34.5213
 BZINTS: Fermi energy:   -5.436442;  120.000000 electrons
         Band energy:-0.158330E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9706: real time      2.9893
    MIXING:  cpu time      0.2031: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time     39.0298: real time     39.3188

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.9861362E-03  (-0.5066052E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4939854 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.295874     -0.725817 electrons x Angstroem
 Tr[quadrupol]     -1488.877056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166356 eV
 added-field ion interaction         16.883249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92839E-01    rms(broyden)= 0.92839E-01
  rms(prec ) = 0.10721E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1906
  4.6398  3.4130  3.4130  3.4353  2.5504  2.5504  2.4590  2.4590  1.4768  1.4768
  2.0762  1.9270  1.9270  1.6245  1.6245  1.2631  1.0113  1.0113  0.7824  0.7824
  0.7939  0.7939  0.6321  0.6321  0.7329  0.6183  0.6183  0.5235  0.4252  0.3578
  0.3578  0.0988  0.0988  0.0482  0.0545  0.0545  0.0222  0.0222  0.0202  0.0036
  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.05663677
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.89580785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07524403
  PAW double counting   =     10799.38386814   -10824.25600627
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.30053992
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10751516 eV

  energy without entropy =     -237.10751516  energy(sigma->0) =     -237.10751516


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




--------------------------------------- Iteration      1( 468)  ---------------------------------------


    POTLOK:  cpu time      1.5914: real time      1.6001
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     36.8998: real time     37.1896
 BZINTS: Fermi energy:   -5.440824;  120.000000 electrons
         Band energy:-0.158329E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      2.9870: real time      3.0055
    MIXING:  cpu time      0.2097: real time      0.2110
    --------------------------------------------
      LOOP:  cpu time     41.6960: real time     42.0144

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1510254E-02  (-0.4035383E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4942150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.318280     -0.738366 electrons x Angstroem
 Tr[quadrupol]     -1490.095102

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172158 eV
 added-field ion interaction         17.175165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95389E-01    rms(broyden)= 0.95389E-01
  rms(prec ) = 0.10929E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1921
  4.7623  2.8817  2.8817  3.4872  3.4872  3.3971  2.5593  2.2066  2.0165  2.0165
  2.0773  1.1477  1.1477  1.5646  1.5646  1.1395  1.1395  1.2674  1.1553  1.1553
  0.6713  0.6713  0.6013  0.6013  0.7122  0.7122  0.5750  0.5750  0.5232  0.4288
  0.3786  0.1417  0.1049  0.1049  0.0528  0.0528  0.0418  0.0200  0.0154  0.0154
  0.0117  0.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.34274967
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.18266685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06943489
  PAW double counting   =     10799.21596786   -10824.08895274
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.29464819
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10902541 eV

  energy without entropy =     -237.10902541  energy(sigma->0) =     -237.10902541


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




--------------------------------------- Iteration      1( 469)  ---------------------------------------


    POTLOK:  cpu time      1.5965: real time      1.6053
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     37.7623: real time     38.0747
 BZINTS: Fermi energy:   -5.452908;  120.000000 electrons
         Band energy:-0.158310E+04;  BLOECHL correction:   -0.001682
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      3.0035: real time      3.0212
    MIXING:  cpu time      0.2192: real time      0.2207
    --------------------------------------------
      LOOP:  cpu time     42.5944: real time     42.9348

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2568753E-03  (-0.1915407E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4885835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.328126     -0.743881 electrons x Angstroem
 Tr[quadrupol]     -1491.122489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174739 eV
 added-field ion interaction         17.303439 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10141E+00    rms(broyden)= 0.10141E+00
  rms(prec ) = 0.12069E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1932
  4.6628  2.9269  2.9269  3.6378  3.6378  3.3103  2.5388  2.2335  2.0946  2.0946
  2.0071  1.5781  1.5781  0.9458  0.9458  1.2777  1.1457  1.1457  1.1095  1.1095
  0.7275  0.7275  0.6759  0.6759  0.7501  0.7501  0.7291  0.7291  0.5072  0.5072
  0.5374  0.3403  0.3403  0.0895  0.0895  0.0697  0.0397  0.0397  0.0340  0.0194
  0.0095  0.0095  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.46844237
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.50010008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06582728
  PAW double counting   =     10799.20239259   -10824.07620272
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.09873168
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10928229 eV

  energy without entropy =     -237.10928229  energy(sigma->0) =     -237.10928229


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




--------------------------------------- Iteration      1( 470)  ---------------------------------------


    POTLOK:  cpu time      1.5951: real time      1.6033
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.8736: real time     33.1440
 BZINTS: Fermi energy:   -5.470585;  120.000000 electrons
         Band energy:-0.158357E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      2.9792: real time      2.9984
    MIXING:  cpu time      0.2266: real time      0.2284
    --------------------------------------------
      LOOP:  cpu time     37.6826: real time     37.9823

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1898551E-01  (-0.1430218E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.5006790 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.300331     -0.728313 electrons x Angstroem
 Tr[quadrupol]     -1490.347539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167502 eV
 added-field ion interaction         16.941324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72264E-01    rms(broyden)= 0.72264E-01
  rms(prec ) = 0.79707E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1921
  4.7693  2.8512  2.8512  3.6238  3.6238  3.0799  2.5276  2.1594  2.1101  2.1101
  1.6113  1.6113  1.7641  1.7641  0.9830  0.9830  1.1602  1.1602  1.2258  1.1508
  1.1508  0.6988  0.6988  0.6544  0.6544  0.7657  0.7657  0.7121  0.6167  0.6167
  0.4551  0.4551  0.3404  0.3404  0.1099  0.0783  0.0783  0.0338  0.0338  0.0340
  0.0190  0.0096  0.0096  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.11356443
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.65352095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06646733
  PAW double counting   =     10799.28401868   -10824.15911959
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.57079661
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09029678 eV

  energy without entropy =     -237.09029678  energy(sigma->0) =     -237.09029678


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




--------------------------------------- Iteration      1( 471)  ---------------------------------------


    POTLOK:  cpu time      1.6005: real time      1.6093
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     32.8630: real time     33.1198
 BZINTS: Fermi energy:   -5.475553;  120.000000 electrons
         Band energy:-0.158312E+04;  BLOECHL correction:   -0.003704
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      3.0067: real time      3.0243
    MIXING:  cpu time      0.2111: real time      0.2127
    --------------------------------------------
      LOOP:  cpu time     37.6939: real time     37.9787

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1959137E-01  (-0.7807504E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4890980 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.339088     -0.750021 electrons x Angstroem
 Tr[quadrupol]     -1491.812804

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177636 eV
 added-field ion interaction         17.446266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10578E+00    rms(broyden)= 0.10578E+00
  rms(prec ) = 0.12367E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1950
  4.7690  3.5636  3.5636  2.6868  2.6868  2.9115  2.5069  2.1582  2.1582  2.0795
  1.6399  1.6399  1.6549  1.6549  0.8600  0.8600  1.3381  0.5140  0.5140  0.9768
  0.9768  0.6068  0.6068  0.7126  0.7126  0.7678  0.7678  0.6807  0.4107  0.3463
  0.1244  0.1022  0.1022  0.0435  0.0319  0.0319  0.0217  0.0084  0.0010  0.0082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.60837339
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.61101838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06364467
  PAW double counting   =     10799.56073458   -10824.43648126
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.12423109
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10988815 eV

  energy without entropy =     -237.10988815  energy(sigma->0) =     -237.10988815


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




--------------------------------------- Iteration      1( 472)  ---------------------------------------


    POTLOK:  cpu time      1.6057: real time      1.6146
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     37.5532: real time     37.8436
 BZINTS: Fermi energy:   -5.484565;  120.000000 electrons
         Band energy:-0.158364E+04;  BLOECHL correction:   -0.006757
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      3.0407: real time      3.0588
    MIXING:  cpu time      0.2024: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time     42.4152: real time     42.7339

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3012401E-02  (-0.1497549E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4914548 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.344963     -0.753312 electrons x Angstroem
 Tr[quadrupol]     -1492.195352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179198 eV
 added-field ion interaction         17.522807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10431E+00    rms(broyden)= 0.10431E+00
  rms(prec ) = 0.11691E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1969
  4.5269  4.5269  2.6656  2.6656  3.2293  2.4706  2.4706  2.4721  2.4721  1.7579
  1.7579  1.8656  1.7455  1.7455  0.9584  0.9584  1.2159  1.0156  1.0156  0.7697
  0.7697  0.6307  0.6307  0.8419  0.7193  0.7193  0.5498  0.5498  0.4253  0.2263
  0.2263  0.1036  0.1036  0.0833  0.0833  0.0447  0.0160  0.0217  0.0079  0.0079
  0.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.68335255
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.17469996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06091338
  PAW double counting   =     10799.27539358   -10824.15103964
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.63591040
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11290055 eV

  energy without entropy =     -237.11290055  energy(sigma->0) =     -237.11290055


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




--------------------------------------- Iteration      1( 473)  ---------------------------------------


    POTLOK:  cpu time      1.6004: real time      1.6091
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     34.6512: real time     34.9438
 BZINTS: Fermi energy:   -5.470151;  120.000000 electrons
         Band energy:-0.158358E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      2.9627: real time      2.9852
    MIXING:  cpu time      0.2128: real time      0.2140
    --------------------------------------------
      LOOP:  cpu time     39.4353: real time     39.7604

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1886952E-01  (-0.1154540E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4940974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.331627     -0.745842 electrons x Angstroem
 Tr[quadrupol]     -1491.875468

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175661 eV
 added-field ion interaction         17.349051 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10366E+00    rms(broyden)= 0.10366E+00
  rms(prec ) = 0.11413E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2099
  4.9627  3.5316  3.5316  3.0644  3.0644  2.3878  2.3878  2.4901  1.9352  1.9352
  2.0128  2.0128  1.8583  1.7993  1.3647  0.9407  0.9407  1.0074  1.0074  0.7837
  0.7837  0.8092  0.8092  0.8393  0.7034  0.7034  0.3141  0.3141  0.5495  0.5495
  0.4636  0.3907  0.2561  0.0820  0.0820  0.0481  0.0481  0.0205  0.0119  0.0119
  0.0074  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.51313214
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.03805036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06286690
  PAW double counting   =     10799.52991191   -10824.40645419
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.58452738
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09403103 eV

  energy without entropy =     -237.09403103  energy(sigma->0) =     -237.09403103


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




--------------------------------------- Iteration      1( 474)  ---------------------------------------


    POTLOK:  cpu time      1.6008: real time      1.6095
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.5511: real time     35.8277
 BZINTS: Fermi energy:   -5.471202;  120.000000 electrons
         Band energy:-0.158361E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9876: real time      3.0071
    MIXING:  cpu time      0.2187: real time      0.2199
    --------------------------------------------
      LOOP:  cpu time     40.3663: real time     40.6724

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2510672E-03  (-0.5429272E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4940308 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.331685     -0.745875 electrons x Angstroem
 Tr[quadrupol]     -1491.841607

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175677 eV
 added-field ion interaction         17.349813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10366E+00    rms(broyden)= 0.10366E+00
  rms(prec ) = 0.11416E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1966
  5.1216  3.5446  3.5446  3.6552  2.4240  2.4240  2.7998  2.4744  1.9925  1.9925
  2.1000  2.1000  1.8204  1.8204  1.3317  0.8392  0.8392  1.0294  1.0294  0.7071
  0.7071  0.7993  0.7993  0.3383  0.3383  0.8184  0.7168  0.7168  0.5293  0.5293
  0.5320  0.3475  0.2230  0.0944  0.0944  0.1015  0.1015  0.0164  0.0167  0.0167
  0.0169  0.0085  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.51387934
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.01404810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06284031
  PAW double counting   =     10799.51630519   -10824.39278635
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.60956243
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09428210 eV

  energy without entropy =     -237.09428210  energy(sigma->0) =     -237.09428210


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




--------------------------------------- Iteration      1( 475)  ---------------------------------------


    POTLOK:  cpu time      1.6038: real time      1.6119
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     26.2279: real time     26.4290
 BZINTS: Fermi energy:   -5.470724;  120.000000 electrons
         Band energy:-0.158356E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      2.9629: real time      2.9821
    MIXING:  cpu time      0.2255: real time      0.2268
    --------------------------------------------
      LOOP:  cpu time     31.0280: real time     31.2576

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.1815037E-05  (-0.1357319E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4942861 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.331135     -0.745566 electrons x Angstroem
 Tr[quadrupol]     -1491.782918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175532 eV
 added-field ion interaction         17.342642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10390E+00    rms(broyden)= 0.10390E+00
  rms(prec ) = 0.11455E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2132
  5.0405  3.8954  3.6249  3.6249  2.3962  2.3962  2.5530  2.5530  2.1480  2.1480
  2.0896  2.0896  2.0532  1.7342  1.2519  1.2519  1.0658  1.0658  0.9082  0.9082
  0.7690  0.7690  0.8572  0.8572  0.7665  0.7665  0.3179  0.3179  0.6428  0.5154
  0.5154  0.4100  0.4100  0.2954  0.1387  0.0391  0.0391  0.0444  0.0358  0.0358
  0.0149  0.0004  0.0125  0.0125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.50685281
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.05712803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06302764
  PAW double counting   =     10799.52360457   -10824.40012752
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.55960335
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09428391 eV

  energy without entropy =     -237.09428391  energy(sigma->0) =     -237.09428391


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




--------------------------------------- Iteration      1( 476)  ---------------------------------------


    POTLOK:  cpu time      1.5993: real time      1.6092
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     32.8942: real time     33.1606
 BZINTS: Fermi energy:   -5.461332;  120.000000 electrons
         Band energy:-0.158352E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      2.9879: real time      3.0076
    MIXING:  cpu time      0.2105: real time      0.2117
    --------------------------------------------
      LOOP:  cpu time     37.6996: real time     37.9968

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1176382E-02  (-0.8073652E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4954494 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.327415     -0.743483 electrons x Angstroem
 Tr[quadrupol]     -1491.250624

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174552 eV
 added-field ion interaction         17.294176 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10527E+00    rms(broyden)= 0.10527E+00
  rms(prec ) = 0.11762E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1763
  4.4351  3.4912  3.4912  3.1383  3.1383  2.9440  1.6630  1.6630  2.1964  1.9778
  1.9778  1.5529  1.5529  1.5758  1.3883  1.1796  1.1796  0.8058  0.8058  0.3255
  0.9763  0.5438  0.5438  0.7427  0.7427  0.7350  0.4338  0.4013  0.4013  0.2406
  0.2406  0.1544  0.1544  0.1383  0.0811  0.0099  0.0099  0.0075  0.0075  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.45936712
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.04898426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06494458
  PAW double counting   =     10799.60847018   -10824.48463461
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.52371325
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09546030 eV

  energy without entropy =     -237.09546030  energy(sigma->0) =     -237.09546030


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




--------------------------------------- Iteration      1( 477)  ---------------------------------------


    POTLOK:  cpu time      1.6045: real time      1.6130
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     33.3256: real time     33.5898
 BZINTS: Fermi energy:   -5.484977;  120.000000 electrons
         Band energy:-0.158308E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9737: real time      2.9909
    MIXING:  cpu time      0.2046: real time      0.2061
    --------------------------------------------
      LOOP:  cpu time     38.1165: real time     38.4079

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.8278362E-02  (-0.1772653E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4939275 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.337942     -0.749379 electrons x Angstroem
 Tr[quadrupol]     -1491.209491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177332 eV
 added-field ion interaction         17.431338 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10533E+00    rms(broyden)= 0.10533E+00
  rms(prec ) = 0.11573E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1897
  4.7763  3.6272  3.6272  3.0243  3.0243  2.9894  1.7269  1.7269  2.3571  1.9343
  1.9343  1.7485  1.7485  1.5208  1.5208  1.1529  1.1529  0.8096  0.8096  0.6419
  0.6419  0.9304  0.8035  0.8035  0.7260  0.7260  0.3021  0.4184  0.2160  0.2160
  0.3405  0.2110  0.2110  0.1568  0.0975  0.0975  0.0052  0.0052  0.0056  0.0056
  0.0043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.59374888
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.63286927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06253788
  PAW double counting   =     10799.52505904   -10824.40149724
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.07980790
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10373866 eV

  energy without entropy =     -237.10373866  energy(sigma->0) =     -237.10373866


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




--------------------------------------- Iteration      1( 478)  ---------------------------------------


    POTLOK:  cpu time      1.6029: real time      1.6120
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.7474: real time     36.0739
 BZINTS: Fermi energy:   -5.467877;  120.000000 electrons
         Band energy:-0.158289E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9885: real time      3.0071
    MIXING:  cpu time      0.2100: real time      0.2127
    --------------------------------------------
      LOOP:  cpu time     40.5566: real time     40.9136

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.4146439E-02  (-0.9918811E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4957572 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.330521     -0.745223 electrons x Angstroem
 Tr[quadrupol]     -1490.718081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175370 eV
 added-field ion interaction         17.334651 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10767E+00    rms(broyden)= 0.10767E+00
  rms(prec ) = 0.11978E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1994
  4.9806  3.7046  3.7046  3.0179  3.0179  3.0034  2.0147  2.0147  2.4338  2.0448
  2.0448  1.6755  1.6755  1.5141  1.5141  1.1785  1.1785  0.7321  0.7321  0.7854
  0.7854  0.9289  0.7862  0.7862  0.7340  0.7340  0.3177  0.2427  0.2427  0.4199
  0.3364  0.3364  0.1880  0.1880  0.1676  0.1106  0.0488  0.0117  0.0117  0.0282
  0.0006  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.49902370
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.72770391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06454514
  PAW double counting   =     10799.78573895   -10824.66293074
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.88735531
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09959222 eV

  energy without entropy =     -237.09959222  energy(sigma->0) =     -237.09959222


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




--------------------------------------- Iteration      1( 479)  ---------------------------------------


    POTLOK:  cpu time      1.6022: real time      1.6109
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     36.9437: real time     37.2226
 BZINTS: Fermi energy:   -5.466026;  120.000000 electrons
         Band energy:-0.158279E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      2.9827: real time      3.0005
    MIXING:  cpu time      0.2197: real time      0.2208
    --------------------------------------------
      LOOP:  cpu time     41.7557: real time     42.0623

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3801343E-02  (-0.7796797E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4961990 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.321543     -0.740194 electrons x Angstroem
 Tr[quadrupol]     -1490.451420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173011 eV
 added-field ion interaction         17.217679 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10825E+00    rms(broyden)= 0.10825E+00
  rms(prec ) = 0.12040E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1987
  4.4309  3.5571  3.5571  2.2976  2.2976  3.0451  2.6982  2.6982  2.3833  2.3833
  2.1584  1.8012  1.7364  1.5752  1.5752  0.8231  0.8231  1.2144  1.2144  0.9834
  0.9834  0.7514  0.7514  0.3178  0.8462  0.8462  0.7576  0.5578  0.5578  0.4261
  0.4261  0.2080  0.2080  0.1439  0.1439  0.1705  0.1153  0.0245  0.0344  0.0060
  0.0054  0.0054  0.0040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.38441017
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.70512897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06518605
  PAW double counting   =     10800.20594692   -10825.08438118
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.79091382
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09579088 eV

  energy without entropy =     -237.09579088  energy(sigma->0) =     -237.09579088


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




--------------------------------------- Iteration      1( 480)  ---------------------------------------


    POTLOK:  cpu time      1.6026: real time      1.6112
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     36.0259: real time     36.3031
 BZINTS: Fermi energy:   -5.457736;  120.000000 electrons
         Band energy:-0.158231E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9908: real time      3.0112
    MIXING:  cpu time      0.2284: real time      0.2301
    --------------------------------------------
      LOOP:  cpu time     40.8556: real time     41.1636

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2448827E-02  (-0.2615314E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.5020196 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.314041     -0.735992 electrons x Angstroem
 Tr[quadrupol]     -1490.190009

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171053 eV
 added-field ion interaction         17.119937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85434E-01    rms(broyden)= 0.85433E-01
  rms(prec ) = 0.91878E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2094
  4.2424  2.5665  2.5665  3.5390  3.5390  3.0417  2.8118  2.8118  2.4837  2.4837
  1.9055  1.9055  1.9911  1.7793  1.3436  1.3436  1.3833  0.8838  0.8838  1.0290
  1.0290  0.7482  0.7482  0.8544  0.8544  0.6981  0.6981  0.4035  0.4035  0.4328
  0.4328  0.1920  0.2036  0.2036  0.0806  0.2399  0.1484  0.1315  0.1315  0.0086
  0.0086  0.0252  0.0001  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.28862753
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.08746432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06628479
  PAW double counting   =     10800.88197892   -10825.76247281
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.30938611
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09334205 eV

  energy without entropy =     -237.09334205  energy(sigma->0) =     -237.09334205


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




--------------------------------------- Iteration      1( 481)  ---------------------------------------


    POTLOK:  cpu time      1.6045: real time      1.6129
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     34.4023: real time     34.9354
 BZINTS: Fermi energy:   -5.454853;  120.000000 electrons
         Band energy:-0.158191E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9669: real time      2.9844
    MIXING:  cpu time      0.2113: real time      0.2134
    --------------------------------------------
      LOOP:  cpu time     39.1940: real time     39.7551

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.8426111E-04  (-0.6659804E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.5018950 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.313037     -0.735430 electrons x Angstroem
 Tr[quadrupol]     -1490.405983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170791 eV
 added-field ion interaction         17.106854 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85864E-01    rms(broyden)= 0.85864E-01
  rms(prec ) = 0.92281E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2245
  3.6812  3.6812  3.5639  3.5639  3.5363  3.5363  2.8423  2.5591  2.1602  1.3428
  1.3428  1.9743  1.6919  1.6919  1.2569  1.2569  1.0266  1.0266  0.8179  0.8179
  0.9947  0.6937  0.6937  0.6733  0.5614  0.4438  0.2857  0.2857  0.1517  0.2568
  0.0880  0.0962  0.0962  0.1210  0.1210  0.0183  0.0183  0.0051  0.0013  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.27580561
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.47232454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06702421
  PAW double counting   =     10801.01224384   -10825.89390044
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.91119641
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09325779 eV

  energy without entropy =     -237.09325779  energy(sigma->0) =     -237.09325779


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




--------------------------------------- Iteration      1( 482)  ---------------------------------------


    POTLOK:  cpu time      1.6098: real time      1.6199
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     32.9211: real time     33.1945
 BZINTS: Fermi energy:   -5.450623;  120.000000 electrons
         Band energy:-0.158088E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9958: real time      3.0149
    MIXING:  cpu time      0.2054: real time      0.2065
    --------------------------------------------
      LOOP:  cpu time     37.7402: real time     38.0441

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.8461972E-03  (-0.2716829E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.5020404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.309679     -0.733549 electrons x Angstroem
 Tr[quadrupol]     -1491.001707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169919 eV
 added-field ion interaction         17.063109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86889E-01    rms(broyden)= 0.86889E-01
  rms(prec ) = 0.93217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2536
  5.2941  3.4613  3.4613  3.3769  3.3769  3.1755  2.7813  2.7813  2.1774  1.9714
  1.9714  1.2172  1.2172  1.4470  1.4470  0.8598  0.8598  1.2206  1.2206  0.9642
  0.9642  0.9966  0.7824  0.6625  0.6625  0.7066  0.5196  0.5196  0.2006  0.2425
  0.2425  0.2200  0.1203  0.1051  0.0623  0.0623  0.0179  0.0179  0.0057  0.0017
  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.23293317
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.46150838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06830382
  PAW double counting   =     10801.15731074   -10826.04021015
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.87833074
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09241159 eV

  energy without entropy =     -237.09241159  energy(sigma->0) =     -237.09241159


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




--------------------------------------- Iteration      1( 483)  ---------------------------------------


    POTLOK:  cpu time      1.6074: real time      1.6162
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.9205: real time     35.1867
 BZINTS: Fermi energy:   -5.439239;  120.000000 electrons
         Band energy:-0.157991E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9758: real time      2.9949
    MIXING:  cpu time      0.2121: real time      0.2133
    --------------------------------------------
      LOOP:  cpu time     39.7241: real time     40.0195

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5541557E-03  (-0.3937941E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.5017653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.304272     -0.730521 electrons x Angstroem
 Tr[quadrupol]     -1490.689689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168519 eV
 added-field ion interaction         16.992667 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87300E-01    rms(broyden)= 0.87300E-01
  rms(prec ) = 0.93680E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2559
  5.7537  3.5522  3.5522  3.2918  3.2918  3.3079  2.7140  2.7140  1.2875  1.2875
  2.1762  1.9350  1.9350  1.4593  1.4593  1.2837  1.2837  1.0169  1.0169  0.8089
  0.8089  0.9661  0.9661  0.4543  0.4543  0.7120  0.6545  0.6545  0.5278  0.3976
  0.1492  0.1492  0.2150  0.2150  0.0806  0.0806  0.0796  0.0217  0.0217  0.0057
  0.0001  0.0071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.16389153
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.36612915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07312693
  PAW double counting   =     10801.16373785   -10826.04725240
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.90943045
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09296575 eV

  energy without entropy =     -237.09296575  energy(sigma->0) =     -237.09296575


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




--------------------------------------- Iteration      1( 484)  ---------------------------------------


    POTLOK:  cpu time      1.6080: real time      1.6170
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     38.7218: real time     39.0366
 BZINTS: Fermi energy:   -5.432171;  120.000000 electrons
         Band energy:-0.157934E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      2.9850: real time      3.0047
    MIXING:  cpu time      0.2204: real time      0.2216
    --------------------------------------------
      LOOP:  cpu time     43.5437: real time     43.8884

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.5742813E-03  (-0.8785542E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.5016579 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.306501     -0.731769 electrons x Angstroem
 Tr[quadrupol]     -1490.685684

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169095 eV
 added-field ion interaction         17.021706 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87598E-01    rms(broyden)= 0.87598E-01
  rms(prec ) = 0.93979E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2549
  5.7463  3.6202  3.6202  3.2979  3.0244  3.0244  2.9134  2.9134  2.0996  1.2175
  1.2175  1.6287  1.6287  1.7739  1.6971  1.6971  1.2803  0.9110  0.9110  1.1320
  0.8548  0.8548  1.0067  0.7618  0.7618  0.6246  0.6246  0.7002  0.5366  0.5366
  0.2059  0.2889  0.2889  0.1807  0.1074  0.0850  0.0623  0.0623  0.0237  0.0237
  0.0055  0.0000  0.0104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.19235353
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.96235821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07515456
  PAW double counting   =     10801.29597877   -10826.18007496
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.34368367
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09354003 eV

  energy without entropy =     -237.09354003  energy(sigma->0) =     -237.09354003


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




--------------------------------------- Iteration      1( 485)  ---------------------------------------


    POTLOK:  cpu time      1.6053: real time      1.6156
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     35.3681: real time     35.6591
 BZINTS: Fermi energy:   -5.432536;  120.000000 electrons
         Band energy:-0.157917E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9706: real time      2.9901
    MIXING:  cpu time      0.2253: real time      0.2271
    --------------------------------------------
      LOOP:  cpu time     40.1774: real time     40.4999

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2034318E-02  (-0.7023336E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4960646 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.308009     -0.732614 electrons x Angstroem
 Tr[quadrupol]     -1490.510933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169486 eV
 added-field ion interaction         17.041349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11126E+00    rms(broyden)= 0.11126E+00
  rms(prec ) = 0.12327E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2484
  5.7862  3.6653  3.6653  3.2841  3.0045  3.0045  2.9166  2.9166  1.2206  1.2206
  2.0960  1.9264  1.9264  0.7969  1.3853  1.3853  1.1099  1.1099  1.3719  1.3719
  1.1660  1.1660  0.9510  0.9510  0.7727  0.7727  0.6925  0.5426  0.5426  0.4979
  0.4979  0.2614  0.2614  0.1212  0.1837  0.0709  0.0709  0.0708  0.0708  0.0769
  0.0123  0.0058  0.0058  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.21160606
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.15502233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07624070
  PAW double counting   =     10801.29018755   -10826.17422007
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.17345619
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09557434 eV

  energy without entropy =     -237.09557434  energy(sigma->0) =     -237.09557434


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




--------------------------------------- Iteration      1( 486)  ---------------------------------------


    POTLOK:  cpu time      1.6058: real time      1.6150
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.0602: real time     34.3292
 BZINTS: Fermi energy:   -5.430241;  120.000000 electrons
         Band energy:-0.157901E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9858: real time      3.0041
    MIXING:  cpu time      0.2091: real time      0.2102
    --------------------------------------------
      LOOP:  cpu time     38.8692: real time     39.1670

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.1072187E-02  (-0.2391828E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4961421 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.304602     -0.730705 electrons x Angstroem
 Tr[quadrupol]     -1490.346665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168604 eV
 added-field ion interaction         16.996963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11121E+00    rms(broyden)= 0.11121E+00
  rms(prec ) = 0.12323E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2418
  4.5882  3.2899  3.2899  3.2362  2.6888  2.3279  2.3279  2.4939  2.4939  2.3054
  1.8913  1.8913  1.7076  1.0571  1.0571  1.2313  1.2313  1.2731  1.2731  1.1066
  1.1066  0.4633  0.4633  0.7223  0.7223  0.7794  0.6038  0.6038  0.3348  0.3348
  0.1910  0.1910  0.1000  0.1000  0.0785  0.0405  0.0405  0.0021  0.0156  0.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.16810150
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.27450594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07702030
  PAW double counting   =     10801.48027400   -10826.36481236
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.00966960
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09450216 eV

  energy without entropy =     -237.09450216  energy(sigma->0) =     -237.09450216


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




--------------------------------------- Iteration      1( 487)  ---------------------------------------


    POTLOK:  cpu time      1.5968: real time      1.6061
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.0230: real time     34.2889
 BZINTS: Fermi energy:   -5.410469;  120.000000 electrons
         Band energy:-0.157964E+04;  BLOECHL correction:   -0.002671
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      2.9959: real time      3.0138
    MIXING:  cpu time      0.2042: real time      0.2053
    --------------------------------------------
      LOOP:  cpu time     38.8331: real time     39.1273

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3122680E-01  (-0.3047557E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4874263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.325771     -0.742562 electrons x Angstroem
 Tr[quadrupol]     -1489.293913

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174120 eV
 added-field ion interaction         17.272757 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10869E+00    rms(broyden)= 0.10869E+00
  rms(prec ) = 0.12706E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2428
  4.6811  3.4020  3.4020  3.2234  2.4199  2.4199  2.6609  2.4865  2.4865  2.3632
  1.9902  1.8598  1.8598  1.0766  1.0766  1.4114  1.4114  1.0924  1.0924  1.1207
  1.1207  0.6437  0.6437  0.7794  0.6917  0.6917  0.6218  0.4666  0.4666  0.0789
  0.0789  0.0090  0.0010  0.0136  0.0136  0.0940  0.0940  0.2675  0.2675  0.1865
  0.1865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.43837945
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.96114522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08383447
  PAW double counting   =     10799.36650517   -10824.24257453
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.63981824
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12572896 eV

  energy without entropy =     -237.12572896  energy(sigma->0) =     -237.12572896


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




--------------------------------------- Iteration      1( 488)  ---------------------------------------


    POTLOK:  cpu time      1.5919: real time      1.6030
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     35.4457: real time     35.7320
 BZINTS: Fermi energy:   -5.398456;  120.000000 electrons
         Band energy:-0.157962E+04;  BLOECHL correction:   -0.002229
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0052: real time      3.0396
    MIXING:  cpu time      0.2126: real time      0.2143
    --------------------------------------------
      LOOP:  cpu time     40.2682: real time     40.6018

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3595280E-02  (-0.1114564E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4876213 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.320923     -0.739847 electrons x Angstroem
 Tr[quadrupol]     -1488.336389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172849 eV
 added-field ion interaction         17.209606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10869E+00    rms(broyden)= 0.10869E+00
  rms(prec ) = 0.12747E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2390
  4.6811  3.3686  3.3686  3.4321  2.4280  2.4280  2.6665  2.4615  2.4615  2.3367
  2.0213  1.8411  1.8411  1.0935  1.0935  1.3653  1.3653  1.1075  1.1075  1.0990
  1.0990  0.8322  0.8322  0.4199  0.4199  0.7802  0.7802  0.7674  0.5753  0.5753
  0.3292  0.3292  0.2027  0.2027  0.0907  0.0907  0.0408  0.0408  0.0252  0.0252
  0.0109  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.37649939
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.92218428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08770308
  PAW double counting   =     10799.38538814   -10824.26091841
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.62490211
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12932424 eV

  energy without entropy =     -237.12932424  energy(sigma->0) =     -237.12932424


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




--------------------------------------- Iteration      1( 489)  ---------------------------------------


    POTLOK:  cpu time      1.5922: real time      1.6031
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     37.7762: real time     38.0780
 BZINTS: Fermi energy:   -5.389978;  120.000000 electrons
         Band energy:-0.157988E+04;  BLOECHL correction:   -0.004107
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0026: real time      3.0211
    MIXING:  cpu time      0.2165: real time      0.2185
    --------------------------------------------
      LOOP:  cpu time     42.6010: real time     42.9343

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.5087643E-02  (-0.5647106E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4849943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.315531     -0.736827 electrons x Angstroem
 Tr[quadrupol]     -1487.469480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171441 eV
 added-field ion interaction         17.139353 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11488E+00    rms(broyden)= 0.11488E+00
  rms(prec ) = 0.13733E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2234
  4.6778  3.4566  3.3102  3.3102  2.4051  2.4051  2.4897  2.4897  2.2828  2.2828
  1.9815  1.8474  1.8474  1.4583  1.4583  1.1306  1.1306  0.9353  0.9353  1.1086
  1.1086  1.1090  1.1090  0.4178  0.4178  0.7659  0.7659  0.7624  0.6700  0.5418
  0.5418  0.3439  0.3439  0.1992  0.1992  0.1019  0.1019  0.0550  0.0550  0.0195
  0.0003  0.0166  0.0166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.30765540
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.60798869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09096513
  PAW double counting   =     10799.93181399   -10824.80704785
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.87889981
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13441188 eV

  energy without entropy =     -237.13441188  energy(sigma->0) =     -237.13441188


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




--------------------------------------- Iteration      1( 490)  ---------------------------------------


    POTLOK:  cpu time      1.6096: real time      1.6191
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.4194: real time     34.7141
 BZINTS: Fermi energy:   -5.377120;  120.000000 electrons
         Band energy:-0.157989E+04;  BLOECHL correction:   -0.002299
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      3.0190: real time      3.0404
    MIXING:  cpu time      0.2286: real time      0.2300
    --------------------------------------------
      LOOP:  cpu time     39.2894: real time     39.6165

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1373488E-01  (-0.6637611E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4711823 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.316245     -0.737227 electrons x Angstroem
 Tr[quadrupol]     -1486.823217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171627 eV
 added-field ion interaction         17.148652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19386E+00    rms(broyden)= 0.19386E+00
  rms(prec ) = 0.24227E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1978
  4.7353  3.4676  3.1917  3.1917  2.4069  2.4069  2.4677  2.4677  2.4108  2.1063
  2.0222  1.6708  1.6708  1.0705  1.0705  1.0994  1.0994  1.3682  1.3682  1.1499
  1.1499  1.3055  0.3802  0.3802  0.8548  0.8548  0.6817  0.6817  0.7992  0.6833
  0.5329  0.5329  0.3540  0.3540  0.1991  0.1991  0.1067  0.1067  0.0409  0.0409
  0.0156  0.0019  0.0019  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.31676765
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.62385036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09439152
  PAW double counting   =     10800.03583200   -10824.91057626
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.88980125
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14814676 eV

  energy without entropy =     -237.14814676  energy(sigma->0) =     -237.14814676


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




--------------------------------------- Iteration      1( 491)  ---------------------------------------


    POTLOK:  cpu time      1.5886: real time      1.5974
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.9867: real time     36.2692
 BZINTS: Fermi energy:   -5.376116;  120.000000 electrons
         Band energy:-0.157993E+04;  BLOECHL correction:   -0.002533
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      2.9991: real time      3.0173
    MIXING:  cpu time      0.2128: real time      0.2139
    --------------------------------------------
      LOOP:  cpu time     40.8001: real time     41.1108

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5018100E-02  (-0.3720253E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4587979 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.320337     -0.739519 electrons x Angstroem
 Tr[quadrupol]     -1487.069919

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172696 eV
 added-field ion interaction         17.201969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27773E+00    rms(broyden)= 0.27773E+00
  rms(prec ) = 0.34611E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2426
  4.7956  3.9265  2.8417  2.8417  2.6836  2.6836  2.4004  2.4004  2.0171  2.0171
  1.9392  1.6953  1.6953  1.5219  1.5219  1.1233  1.1233  0.9302  0.9302  1.1804
  1.0020  1.0020  0.8289  0.8289  0.4745  0.4745  0.5870  0.5870  0.4690  0.4690
  0.2176  0.1412  0.1412  0.0369  0.0675  0.0459  0.0220  0.0220  0.0178  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.36901577
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.64167900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09373262
  PAW double counting   =     10799.92287166   -10824.79733521
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.92886065
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15316486 eV

  energy without entropy =     -237.15316486  energy(sigma->0) =     -237.15316486


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




--------------------------------------- Iteration      1( 492)  ---------------------------------------


    POTLOK:  cpu time      1.5941: real time      1.6032
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     32.8894: real time     33.1428
 BZINTS: Fermi energy:   -5.401202;  120.000000 electrons
         Band energy:-0.157926E+04;  BLOECHL correction:   -0.002837
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      3.0159: real time      3.0345
    MIXING:  cpu time      0.2030: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time     37.7146: real time     37.9969

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.2452072E-01  (-0.2844688E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4876737 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.322703     -0.740844 electrons x Angstroem
 Tr[quadrupol]     -1489.193916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173315 eV
 added-field ion interaction         17.232795 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10855E+00    rms(broyden)= 0.10855E+00
  rms(prec ) = 0.12704E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2604
  5.1135  3.9827  2.8884  2.8884  2.6826  2.6826  2.3817  2.3817  2.2833  2.2833
  1.8281  1.8281  1.4973  1.4973  1.5686  1.1251  1.1251  0.9438  0.9438  1.0970
  1.0970  0.9782  0.9782  0.9752  0.5547  0.5547  0.6557  0.6557  0.5399  0.4781
  0.4781  0.1799  0.1799  0.1298  0.0586  0.0586  0.0275  0.0271  0.0271  0.0186
  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.39922247
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90333.31023683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08673655
  PAW double counting   =     10800.10334697   -10824.98030210
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.25650115
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12864414 eV

  energy without entropy =     -237.12864414  energy(sigma->0) =     -237.12864414


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




--------------------------------------- Iteration      1( 493)  ---------------------------------------


    POTLOK:  cpu time      1.6060: real time      1.6149
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.7640: real time     34.0285
 BZINTS: Fermi energy:   -5.401071;  120.000000 electrons
         Band energy:-0.158026E+04;  BLOECHL correction:   -0.008963
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0160: real time      3.0343
    MIXING:  cpu time      0.2126: real time      0.2140
    --------------------------------------------
      LOOP:  cpu time     38.6118: real time     38.9049

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2572931E-01  (-0.9924956E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4732917 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.336214     -0.748411 electrons x Angstroem
 Tr[quadrupol]     -1490.168057

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176874 eV
 added-field ion interaction         17.408824 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13835E+00    rms(broyden)= 0.13835E+00
  rms(prec ) = 0.17605E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2554
  5.1574  3.9920  2.7100  2.7100  2.6847  2.6847  2.3869  2.3869  2.2878  2.2878
  2.0179  1.7554  1.7554  1.2470  1.2470  1.5728  1.5728  0.8048  0.8048  1.1312
  1.1312  0.9710  0.9710  0.7987  0.7987  0.9258  0.8346  0.6465  0.5414  0.5414
  0.3664  0.2608  0.2608  0.0917  0.0917  0.1023  0.1023  0.0283  0.0283  0.0280
  0.0070  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.57169315
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.49995876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08028749
  PAW double counting   =     10799.91591085   -10824.79156306
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.25983306
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15437346 eV

  energy without entropy =     -237.15437346  energy(sigma->0) =     -237.15437346


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




--------------------------------------- Iteration      1( 494)  ---------------------------------------


    POTLOK:  cpu time      1.6041: real time      1.6159
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     36.4438: real time     36.7290
 BZINTS: Fermi energy:   -5.401658;  120.000000 electrons
         Band energy:-0.158024E+04;  BLOECHL correction:   -0.008883
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      3.0323: real time      3.0525
    MIXING:  cpu time      0.2181: real time      0.2196
    --------------------------------------------
      LOOP:  cpu time     41.3117: real time     41.6305

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1158360E-02  (-0.2004000E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4733493 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.335636     -0.748087 electrons x Angstroem
 Tr[quadrupol]     -1490.163463

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176721 eV
 added-field ion interaction         17.401286 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13827E+00    rms(broyden)= 0.13827E+00
  rms(prec ) = 0.17600E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2295
  5.1426  3.9873  2.6203  2.6203  2.6773  2.6773  2.4744  2.4744  2.1842  2.1842
  1.8048  1.8048  1.9986  1.2358  1.2358  1.5175  1.5175  1.1470  1.1470  0.7560
  0.7560  0.9417  0.9417  1.0306  1.0306  0.9149  0.9149  0.5925  0.5365  0.5365
  0.3660  0.2673  0.2673  0.1047  0.1047  0.1006  0.1006  0.0437  0.0437  0.0287
  0.0284  0.0001  0.0083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.56430794
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.50747927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08023985
  PAW double counting   =     10799.96028819   -10824.83607375
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.24358800
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15321510 eV

  energy without entropy =     -237.15321510  energy(sigma->0) =     -237.15321510


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




--------------------------------------- Iteration      1( 495)  ---------------------------------------


    POTLOK:  cpu time      1.6031: real time      1.6120
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     35.2876: real time     35.5939
 BZINTS: Fermi energy:   -5.404250;  120.000000 electrons
         Band energy:-0.158008E+04;  BLOECHL correction:   -0.008427
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0149: real time      3.0339
    MIXING:  cpu time      0.2274: real time      0.2286
    --------------------------------------------
      LOOP:  cpu time     40.1460: real time     40.4814

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.6248113E-02  ( 0.2245648E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4731621 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.332498     -0.746330 electrons x Angstroem
 Tr[quadrupol]     -1490.093951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175891 eV
 added-field ion interaction         17.360402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13762E+00    rms(broyden)= 0.13762E+00
  rms(prec ) = 0.17565E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2421
  5.1176  4.1286  2.7043  2.7043  2.7688  2.5896  2.5896  2.5597  2.0078  2.0078
  2.2976  2.1444  1.2689  1.2689  1.6581  1.6581  1.4117  1.2111  1.2111  1.0202
  1.0202  0.5174  0.5174  1.1215  0.9954  0.9954  0.8806  0.8806  0.5715  0.5715
  0.5276  0.3710  0.3710  0.0658  0.1795  0.1795  0.1845  0.1284  0.1002  0.1002
  0.0284  0.0141  0.0028  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.52425316
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.62682044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08181081
  PAW double counting   =     10800.01473066   -10824.89082104
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.07921008
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14696698 eV

  energy without entropy =     -237.14696698  energy(sigma->0) =     -237.14696698


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




--------------------------------------- Iteration      1( 496)  ---------------------------------------


    POTLOK:  cpu time      1.6014: real time      1.6107
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     32.5834: real time     32.8952
 BZINTS: Fermi energy:   -5.404999;  120.000000 electrons
         Band energy:-0.158009E+04;  BLOECHL correction:   -0.007996
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0369: real time      3.0562
    MIXING:  cpu time      0.2100: real time      0.2115
    --------------------------------------------
      LOOP:  cpu time     37.4446: real time     37.7866

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3765747E-02  (-0.7915033E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4732453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.329849     -0.744846 electrons x Angstroem
 Tr[quadrupol]     -1489.914990

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175193 eV
 added-field ion interaction         17.325897 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13756E+00    rms(broyden)= 0.13756E+00
  rms(prec ) = 0.17560E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1880
  3.8529  3.8529  3.0290  3.0290  2.8515  2.3443  2.3443  2.3272  1.9768  1.9768
  1.8622  1.8622  1.3499  1.3499  1.5545  1.4239  1.4239  1.0469  1.0469  0.5596
  0.5596  0.8187  0.8187  0.3870  0.3870  0.5756  0.5756  0.5427  0.4296  0.4296
  0.2209  0.2209  0.1317  0.1317  0.0715  0.0715  0.0545  0.0138  0.0000  0.0159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.49044723
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.57927040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08198744
  PAW double counting   =     10800.14929059   -10825.02564512
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.08910092
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14320124 eV

  energy without entropy =     -237.14320124  energy(sigma->0) =     -237.14320124


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




--------------------------------------- Iteration      1( 497)  ---------------------------------------


    POTLOK:  cpu time      1.5971: real time      1.6063
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     33.3206: real time     33.6022
 BZINTS: Fermi energy:   -5.402018;  120.000000 electrons
         Band energy:-0.158008E+04;  BLOECHL correction:   -0.002483
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      3.0020: real time      3.0208
    MIXING:  cpu time      0.2010: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time     38.1340: real time     38.4452

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1379959E-01  (-0.3628539E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4875082 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.319899     -0.739273 electrons x Angstroem
 Tr[quadrupol]     -1489.109686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172581 eV
 added-field ion interaction         17.196263 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10800E+00    rms(broyden)= 0.10800E+00
  rms(prec ) = 0.12669E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1889
  4.2334  3.0711  3.0711  3.1089  3.1089  2.4195  2.4195  2.3984  1.9862  1.9862
  1.9343  1.9343  0.6179  1.2248  1.2248  1.5671  1.2688  1.2688  1.3656  1.3656
  0.4322  0.9141  0.9141  0.3944  0.3944  0.7169  0.7169  0.5548  0.5548  0.3421
  0.3421  0.1639  0.1639  0.2064  0.1994  0.0706  0.0480  0.0222  0.0116  0.0034
  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.36342475
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.44893893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08588328
  PAW double counting   =     10800.13127745   -10825.00722075
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.08291740
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12940165 eV

  energy without entropy =     -237.12940165  energy(sigma->0) =     -237.12940165


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




--------------------------------------- Iteration      1( 498)  ---------------------------------------


    POTLOK:  cpu time      1.6025: real time      1.6117
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     33.5259: real time     33.7915
 BZINTS: Fermi energy:   -5.395152;  120.000000 electrons
         Band energy:-0.158059E+04;  BLOECHL correction:   -0.007727
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0298: real time      3.0512
    MIXING:  cpu time      0.2091: real time      0.2103
    --------------------------------------------
      LOOP:  cpu time     38.3811: real time     38.6785

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2017065E-01  (-0.5294797E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4723161 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.330310     -0.745104 electrons x Angstroem
 Tr[quadrupol]     -1489.148783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175314 eV
 added-field ion interaction         17.331893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14026E+00    rms(broyden)= 0.14026E+00
  rms(prec ) = 0.17873E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1722
  4.5712  3.2793  2.9603  2.9603  2.5403  2.5403  2.5804  2.2500  1.9478  1.9478
  2.1103  0.9096  0.9096  1.8666  1.4484  1.4484  1.5485  1.1502  1.1502  1.2924
  1.2924  0.8260  0.8260  0.8371  0.6526  0.6526  0.5588  0.2204  0.2204  0.3598
  0.3598  0.2778  0.2382  0.1361  0.1361  0.0694  0.0521  0.0521  0.0137  0.0137
  0.0115  0.0115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.49632162
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.09203481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08516632
  PAW double counting   =     10799.81517571   -10824.68977592
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.59351516
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14957230 eV

  energy without entropy =     -237.14957230  energy(sigma->0) =     -237.14957230


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




--------------------------------------- Iteration      1( 499)  ---------------------------------------


    POTLOK:  cpu time      1.5970: real time      1.6063
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     33.9708: real time     34.2512
 BZINTS: Fermi energy:   -5.399088;  120.000000 electrons
         Band energy:-0.158030E+04;  BLOECHL correction:   -0.002406
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      3.0023: real time      3.0244
    MIXING:  cpu time      0.2191: real time      0.2213
    --------------------------------------------
      LOOP:  cpu time     38.8024: real time     39.1164

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1800711E-01  (-0.3579788E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4873631 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.320192     -0.739437 electrons x Angstroem
 Tr[quadrupol]     -1488.479074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172658 eV
 added-field ion interaction         17.200079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10780E+00    rms(broyden)= 0.10780E+00
  rms(prec ) = 0.12668E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1757
  4.9055  3.5040  2.3773  2.3773  2.7550  2.6234  2.6234  2.2936  2.2936  2.2789
  2.2789  1.8900  1.7336  1.5480  1.5480  0.6968  1.3128  1.3128  1.1028  1.1028
  1.1390  0.4563  0.4563  0.7341  0.7341  0.6613  0.6613  0.5170  0.5170  0.5344
  0.1258  0.2889  0.2889  0.2495  0.1141  0.1141  0.1613  0.1359  0.0585  0.0168
  0.0234  0.0071  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.36716456
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.24290048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08785187
  PAW double counting   =     10800.25814992   -10825.13407003
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.29685097
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13156518 eV

  energy without entropy =     -237.13156518  energy(sigma->0) =     -237.13156518


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




--------------------------------------- Iteration      1( 500)  ---------------------------------------


    POTLOK:  cpu time      1.5984: real time      1.6088
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     33.9545: real time     34.2592
 BZINTS: Fermi energy:   -5.395508;  120.000000 electrons
         Band energy:-0.158082E+04;  BLOECHL correction:   -0.004818
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      3.0184: real time      3.0415
    MIXING:  cpu time      0.2255: real time      0.2278
    --------------------------------------------
      LOOP:  cpu time     38.8100: real time     39.1505

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5998529E-02  (-0.3024628E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4860644 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.321163     -0.739981 electrons x Angstroem
 Tr[quadrupol]     -1488.348196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172912 eV
 added-field ion interaction         17.212730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10909E+00    rms(broyden)= 0.10909E+00
  rms(prec ) = 0.12915E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1808
  4.9126  3.7399  2.8915  2.8915  2.4249  2.4249  2.6114  2.4092  2.3652  2.3652
  1.9232  1.8128  1.7020  1.7020  1.3546  1.3546  0.5522  1.1154  1.1154  1.0512
  1.0512  0.4988  0.4988  0.9024  0.9024  0.4738  0.4738  0.6713  0.6713  0.4862
  0.4862  0.5340  0.5340  0.1284  0.2854  0.1949  0.1191  0.1191  0.1019  0.0693
  0.0219  0.0061  0.0053  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.37956080
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.73889494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08742794
  PAW double counting   =     10800.25544458   -10825.13054622
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.81964582
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13756371 eV

  energy without entropy =     -237.13756371  energy(sigma->0) =     -237.13756371


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




--------------------------------------- Iteration      1( 501)  ---------------------------------------


    POTLOK:  cpu time      1.6018: real time      1.6125
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     35.5817: real time     35.8646
 BZINTS: Fermi energy:   -5.391504;  120.000000 electrons
         Band energy:-0.158120E+04;  BLOECHL correction:   -0.004745
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      3.0197: real time      3.0377
    MIXING:  cpu time      0.2103: real time      0.2117
    --------------------------------------------
      LOOP:  cpu time     40.4262: real time     40.7393

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1586620E-01  (-0.8518822E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4583232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.327900     -0.743754 electrons x Angstroem
 Tr[quadrupol]     -1488.473313

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174680 eV
 added-field ion interaction         17.300498 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23606E+00    rms(broyden)= 0.23606E+00
  rms(prec ) = 0.29504E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1598
  5.0315  3.2794  3.2794  2.7526  2.7526  2.4336  2.4336  2.3010  0.9144  0.9144
  2.0788  1.7972  1.7972  1.5608  1.2946  1.2946  1.1223  1.1223  1.1000  0.9654
  0.9654  0.7855  0.7855  0.3573  0.5581  0.5581  0.2310  0.2310  0.4542  0.3374
  0.3374  0.1288  0.1288  0.0941  0.0941  0.0255  0.0552  0.0353  0.0014  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.46556125
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.46457692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08738828
  PAW double counting   =     10800.02537288   -10824.89946474
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.19680061
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15342992 eV

  energy without entropy =     -237.15342992  energy(sigma->0) =     -237.15342992


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




--------------------------------------- Iteration      1( 502)  ---------------------------------------


    POTLOK:  cpu time      1.6019: real time      1.6109
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     32.8618: real time     33.1411
 BZINTS: Fermi energy:   -5.398978;  120.000000 electrons
         Band energy:-0.158160E+04;  BLOECHL correction:   -0.002810
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      3.0169: real time      3.0414
    MIXING:  cpu time      0.2030: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time     37.6968: real time     38.0115

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.2019155E-01  (-0.6079294E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4864722 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.315371     -0.736737 electrons x Angstroem
 Tr[quadrupol]     -1487.864547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171399 eV
 added-field ion interaction         17.137260 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10807E+00    rms(broyden)= 0.10807E+00
  rms(prec ) = 0.12834E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1734
  5.4517  2.7707  2.7707  3.1596  2.9490  2.9490  2.3599  2.3599  2.0567  1.9658
  0.8125  0.8125  1.6865  1.4336  1.4336  1.4204  1.4204  1.1633  1.1633  0.9267
  0.9267  0.9370  0.3257  0.3257  0.6684  0.6684  0.3567  0.3567  0.5291  0.5291
  0.4492  0.2675  0.2037  0.2037  0.0950  0.0950  0.0315  0.0315  0.0424  0.0013
  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.30560442
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.88094141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08844024
  PAW double counting   =     10800.46370795   -10825.33827770
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.60086181
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13323836 eV

  energy without entropy =     -237.13323836  energy(sigma->0) =     -237.13323836


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




--------------------------------------- Iteration      1( 503)  ---------------------------------------


    POTLOK:  cpu time      1.5902: real time      1.6012
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     35.1219: real time     35.3984
 BZINTS: Fermi energy:   -5.398193;  120.000000 electrons
         Band energy:-0.158190E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9759: real time      2.9955
    MIXING:  cpu time      0.2086: real time      0.2101
    --------------------------------------------
      LOOP:  cpu time     39.9049: real time     40.2135

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.6201868E-02  (-0.5066826E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4927952 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.295875     -0.725817 electrons x Angstroem
 Tr[quadrupol]     -1486.692800

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166356 eV
 added-field ion interaction         16.883259 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99384E-01    rms(broyden)= 0.99384E-01
  rms(prec ) = 0.11417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1781
  5.5330  3.3659  3.3659  2.5761  2.5761  2.4051  2.4051  2.1755  2.1755  0.8881
  0.8881  1.9292  1.5384  1.5384  1.6640  1.3909  1.3909  1.4078  0.7919  0.7919
  1.0605  1.0605  0.8661  0.8661  0.6680  0.6680  0.3706  0.3706  0.5141  0.5141
  0.4505  0.3038  0.2307  0.2307  0.0875  0.0875  0.1386  0.1386  0.0452  0.0029
  0.0029  0.0030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.05664617
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.33377136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09318954
  PAW double counting   =     10801.03804913   -10825.91229538
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.89794454
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12703650 eV

  energy without entropy =     -237.12703650  energy(sigma->0) =     -237.12703650


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




--------------------------------------- Iteration      1( 504)  ---------------------------------------


    POTLOK:  cpu time      1.5838: real time      1.5946
    SETDIJ:  cpu time      0.2642: real time      0.2659
     EDDAV:  cpu time     34.8886: real time     35.2072
 BZINTS: Fermi energy:   -5.397935;  120.000000 electrons
         Band energy:-0.158131E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9811: real time      3.0010
    MIXING:  cpu time      0.2190: real time      0.2207
    --------------------------------------------
      LOOP:  cpu time     39.9400: real time     40.2926

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.6263094E-02  (-0.9675975E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4930520 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.285677     -0.720105 electrons x Angstroem
 Tr[quadrupol]     -1486.740499

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163748 eV
 added-field ion interaction         16.750394 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97102E-01    rms(broyden)= 0.97102E-01
  rms(prec ) = 0.11171E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1867
  5.5080  3.6060  3.6060  2.8424  2.2958  2.2958  2.3571  2.3571  0.8919  0.8919
  2.0205  2.0205  1.6744  1.6744  1.5723  1.5723  1.3395  1.3395  0.9444  0.9444
  1.0206  1.0206  0.8916  0.8916  0.7678  0.4740  0.4740  0.6240  0.5711  0.5711
  0.4195  0.3021  0.3021  0.2343  0.1779  0.1779  0.1316  0.1316  0.0339  0.0339
  0.0171  0.0020  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.92638869
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90330.78466790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09685409
  PAW double counting   =     10801.69445385   -10826.57031035
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.31258173
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12077340 eV

  energy without entropy =     -237.12077340  energy(sigma->0) =     -237.12077340


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




--------------------------------------- Iteration      1( 505)  ---------------------------------------


    POTLOK:  cpu time      1.5882: real time      1.5970
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.9969: real time     36.2905
 BZINTS: Fermi energy:   -5.401862;  120.000000 electrons
         Band energy:-0.158079E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9676: real time      2.9868
    MIXING:  cpu time      0.2282: real time      0.2296
    --------------------------------------------
      LOOP:  cpu time     40.7886: real time     41.1117

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6776909E-02  (-0.1583167E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4931332 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281846     -0.717960 electrons x Angstroem
 Tr[quadrupol]     -1487.139658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162773 eV
 added-field ion interaction         16.700491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96288E-01    rms(broyden)= 0.96288E-01
  rms(prec ) = 0.11084E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2028
  5.4706  3.5403  3.5403  3.0139  2.3450  2.3450  2.0192  2.0192  2.3198  2.3198
  2.1610  2.1610  0.8543  0.8543  1.6817  1.6817  1.4825  1.0441  1.0441  1.1282
  1.1282  1.1541  0.8818  0.8818  0.4170  0.4170  0.7133  0.7133  0.6177  0.6177
  0.1418  0.1418  0.4157  0.4157  0.4097  0.2135  0.2135  0.1286  0.1286  0.0780
  0.0556  0.0018  0.0018  0.0086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.87745988
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.25205949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09833167
  PAW double counting   =     10801.87489437   -10826.75144495
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.79026792
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11399649 eV

  energy without entropy =     -237.11399649  energy(sigma->0) =     -237.11399649


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




--------------------------------------- Iteration      1( 506)  ---------------------------------------


    POTLOK:  cpu time      1.5865: real time      1.5957
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     35.7606: real time     36.0713
 BZINTS: Fermi energy:   -5.417847;  120.000000 electrons
         Band energy:-0.158057E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      2.9842: real time      3.0038
    MIXING:  cpu time      0.2097: real time      0.2112
    --------------------------------------------
      LOOP:  cpu time     40.5486: real time     40.8897

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.6117116E-02  (-0.1079269E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4931731 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.278809     -0.716259 electrons x Angstroem
 Tr[quadrupol]     -1487.530048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162003 eV
 added-field ion interaction         16.660916 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95589E-01    rms(broyden)= 0.95589E-01
  rms(prec ) = 0.11008E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1861
  5.1189  3.4127  2.8193  2.8193  2.8470  2.8470  2.3249  2.0364  2.0364  2.0197
  0.6522  0.6522  1.8148  1.0796  1.0796  1.4925  1.4925  0.8048  0.8048  1.2102
  1.2102  1.0961  0.8120  0.8120  0.8322  0.3920  0.3920  0.5453  0.5145  0.4022
  0.4022  0.2187  0.2187  0.1435  0.0296  0.0296  0.0116  0.0078  0.0035  0.0035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.83865575
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.42659737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09860165
  PAW double counting   =     10801.97324802   -10826.85012853
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.57074884
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10787938 eV

  energy without entropy =     -237.10787938  energy(sigma->0) =     -237.10787938


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




--------------------------------------- Iteration      1( 507)  ---------------------------------------


    POTLOK:  cpu time      1.5670: real time      1.5754
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     35.5872: real time     35.8694
 BZINTS: Fermi energy:   -5.405496;  120.000000 electrons
         Band energy:-0.158079E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9656: real time      2.9858
    MIXING:  cpu time      0.2021: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time     40.3292: real time     40.6417

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4839602E-02  (-0.5424781E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4920573 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.297470     -0.726711 electrons x Angstroem
 Tr[quadrupol]     -1488.214472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166765 eV
 added-field ion interaction         16.904040 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94381E-01    rms(broyden)= 0.94381E-01
  rms(prec ) = 0.10908E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1745
  5.2224  3.2249  3.0138  3.0138  2.7614  2.7614  2.0016  2.0016  2.1042  2.1042
  1.9839  0.7189  0.7189  1.5526  1.5526  1.0058  1.0058  1.2870  0.7423  0.7423
  1.0045  1.0045  1.0907  0.8770  0.8770  0.4165  0.4165  0.5672  0.5672  0.3944
  0.3944  0.3933  0.2176  0.2176  0.0704  0.0509  0.0329  0.0329  0.0015  0.0043
  0.0043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.07701722
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.45615451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09943781
  PAW double counting   =     10800.96918152   -10825.84308902
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.78820194
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11271898 eV

  energy without entropy =     -237.11271898  energy(sigma->0) =     -237.11271898


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




--------------------------------------- Iteration      1( 508)  ---------------------------------------


    POTLOK:  cpu time      1.5630: real time      1.5736
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     36.4420: real time     36.7573
 BZINTS: Fermi energy:   -5.412863;  120.000000 electrons
         Band energy:-0.158074E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9955: real time      3.0181
    MIXING:  cpu time      0.2109: real time      0.2121
    --------------------------------------------
      LOOP:  cpu time     41.2191: real time     41.5688

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2326253E-02  (-0.7753298E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4921329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.296254     -0.726030 electrons x Angstroem
 Tr[quadrupol]     -1488.241486

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166453 eV
 added-field ion interaction         16.888206 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94382E-01    rms(broyden)= 0.94382E-01
  rms(prec ) = 0.10904E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1805
  5.1438  3.1652  3.1234  3.1234  2.7651  2.7651  2.1278  2.1278  1.9974  1.9974
  1.8193  1.8193  1.0699  1.0699  0.4676  0.4676  1.4206  1.4206  1.2143  1.2143
  0.9070  0.9070  1.0562  0.9328  0.9328  0.1635  0.6370  0.6370  0.3882  0.3882
  0.4835  0.4835  0.1741  0.1741  0.3995  0.3492  0.2001  0.0178  0.0136  0.0076
  0.0076  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.06149610
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.48300951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10004036
  PAW double counting   =     10800.80891758   -10825.68247758
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.74444962
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11039273 eV

  energy without entropy =     -237.11039273  energy(sigma->0) =     -237.11039273


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




--------------------------------------- Iteration      1( 509)  ---------------------------------------


    POTLOK:  cpu time      1.5598: real time      1.5721
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     35.1434: real time     35.4289
 BZINTS: Fermi energy:   -5.412251;  120.000000 electrons
         Band energy:-0.158077E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9748: real time      2.9927
    MIXING:  cpu time      0.2199: real time      0.2211
    --------------------------------------------
      LOOP:  cpu time     39.9059: real time     40.2228

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.4557386E-03  (-0.8096529E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4921235 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.295873     -0.725816 electrons x Angstroem
 Tr[quadrupol]     -1488.253065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166355 eV
 added-field ion interaction         16.883238 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94386E-01    rms(broyden)= 0.94386E-01
  rms(prec ) = 0.10904E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1824
  5.0173  3.2448  2.9359  2.9359  2.8891  2.8891  2.2769  2.2769  2.0530  2.0530
  0.8704  1.8024  1.8024  1.0871  1.0871  1.4921  1.4921  1.2379  1.2379  1.1401
  0.9550  0.9550  1.0098  0.7245  0.7245  0.6988  0.6988  0.3799  0.3799  0.4343
  0.4343  0.3898  0.3898  0.1510  0.1510  0.1796  0.1796  0.0751  0.0559  0.0378
  0.0076  0.0076  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.05662517
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.45017661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09990440
  PAW double counting   =     10800.80454641   -10825.67804028
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.77188603
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10993699 eV

  energy without entropy =     -237.10993699  energy(sigma->0) =     -237.10993699


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




--------------------------------------- Iteration      1( 510)  ---------------------------------------


    POTLOK:  cpu time      1.5599: real time      1.5688
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     28.7085: real time     28.9461
 BZINTS: Fermi energy:   -5.417823;  120.000000 electrons
         Band energy:-0.158075E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      2.9893: real time      3.0084
    MIXING:  cpu time      0.2246: real time      0.2258
    --------------------------------------------
      LOOP:  cpu time     33.4901: real time     33.7570

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.4567668E-03  (-0.1347552E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4921468 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.294742     -0.725183 electrons x Angstroem
 Tr[quadrupol]     -1488.224931

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166065 eV
 added-field ion interaction         16.868505 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94415E-01    rms(broyden)= 0.94415E-01
  rms(prec ) = 0.10906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2031
  5.0510  3.3752  3.0963  3.0963  2.6096  2.5013  2.5013  2.4882  2.1619  2.1619
  1.4366  1.4366  1.7741  1.7741  1.5783  1.5783  0.6734  0.6734  1.0464  1.0464
  1.1815  0.8628  0.8628  0.9356  0.8128  0.8128  0.8143  0.8143  0.7611  0.3848
  0.3848  0.4328  0.4328  0.3892  0.3892  0.1042  0.1042  0.1573  0.1573  0.0400
  0.0297  0.0066  0.0066  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.04218242
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.45956585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09994705
  PAW double counting   =     10800.83019752   -10825.70380748
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.74752384
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10948022 eV

  energy without entropy =     -237.10948022  energy(sigma->0) =     -237.10948022


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




--------------------------------------- Iteration      1( 511)  ---------------------------------------


    POTLOK:  cpu time      1.5583: real time      1.5677
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     28.8826: real time     29.1617
 BZINTS: Fermi energy:   -5.418936;  120.000000 electrons
         Band energy:-0.158070E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9662: real time      2.9860
    MIXING:  cpu time      0.2112: real time      0.2125
    --------------------------------------------
      LOOP:  cpu time     33.6258: real time     33.9354

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.7084506E-04  (-0.3784298E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4921797 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.292805     -0.724098 electrons x Angstroem
 Tr[quadrupol]     -1488.077042

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165569 eV
 added-field ion interaction         16.843270 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94538E-01    rms(broyden)= 0.94538E-01
  rms(prec ) = 0.10917E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2321
  4.8896  3.6016  3.6016  2.7999  2.7999  2.5988  2.4880  1.9076  1.9076  2.0266
  1.9129  1.9129  1.0069  1.0069  1.4695  1.4695  0.5531  0.5531  1.0182  1.0182
  0.7292  0.7292  1.0530  1.0530  0.2672  0.7829  0.7829  0.6245  0.6245  0.5642
  0.5642  0.4126  0.2820  0.1103  0.1103  0.0166  0.0166  0.0154  0.0001  0.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.01744432
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.47833769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10020646
  PAW double counting   =     10800.87667537   -10825.75039136
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.70409642
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10940937 eV

  energy without entropy =     -237.10940937  energy(sigma->0) =     -237.10940937


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




--------------------------------------- Iteration      1( 512)  ---------------------------------------


    POTLOK:  cpu time      1.5626: real time      1.5714
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     33.8123: real time     34.1019
 BZINTS: Fermi energy:   -5.385944;  120.000000 electrons
         Band energy:-0.158003E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      2.9736: real time      3.0001
    MIXING:  cpu time      0.2010: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time     38.5578: real time     38.8847

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1516797E-01  (-0.1369901E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4916936 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.275420     -0.714361 electrons x Angstroem
 Tr[quadrupol]     -1485.016381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161145 eV
 added-field ion interaction         16.616767 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97068E-01    rms(broyden)= 0.97068E-01
  rms(prec ) = 0.11261E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2276
  5.0444  3.4905  3.4905  3.0265  3.0265  2.5546  1.7496  1.7496  2.2393  2.1089
  2.1089  1.9095  1.5997  0.5580  0.5580  1.3419  1.3419  0.8540  0.8540  1.1178
  1.1178  0.6854  0.6854  0.2637  0.8813  0.8813  0.7978  0.7978  0.6421  0.6421
  0.6358  0.5994  0.4114  0.2896  0.1132  0.1132  0.0175  0.0137  0.0137  0.0000
  0.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.79536443
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.95508327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10826681
  PAW double counting   =     10801.69006798   -10826.56494750
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.02733575
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12457735 eV

  energy without entropy =     -237.12457735  energy(sigma->0) =     -237.12457735


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




--------------------------------------- Iteration      1( 513)  ---------------------------------------


    POTLOK:  cpu time      1.5543: real time      1.5651
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.4528: real time     34.7475
 BZINTS: Fermi energy:   -5.398438;  120.000000 electrons
         Band energy:-0.157944E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9604: real time      2.9823
    MIXING:  cpu time      0.2122: real time      0.2134
    --------------------------------------------
      LOOP:  cpu time     39.1869: real time     39.5156

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.8418265E-02  (-0.2318039E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4922747 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.265487     -0.708797 electrons x Angstroem
 Tr[quadrupol]     -1484.853473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158645 eV
 added-field ion interaction         16.487356 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95938E-01    rms(broyden)= 0.95938E-01
  rms(prec ) = 0.11081E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2340
  4.7518  4.0538  4.0538  2.8727  2.8727  2.6399  1.7430  1.7430  2.2288  2.1696
  2.1696  1.8464  1.8464  0.6315  0.6315  1.6820  1.2040  1.2040  0.6421  0.6421
  0.2556  0.6739  0.6739  1.0030  1.0030  0.9429  0.8795  0.8795  0.6607  0.6607
  0.7035  0.5303  0.4474  0.2982  0.2982  0.1171  0.1171  0.0192  0.0192  0.0068
  0.0003  0.0082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.66845348
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.40728016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11130256
  PAW double counting   =     10802.20424019   -10827.08028011
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.44168500
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11615908 eV

  energy without entropy =     -237.11615908  energy(sigma->0) =     -237.11615908


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




--------------------------------------- Iteration      1( 514)  ---------------------------------------


    POTLOK:  cpu time      1.5504: real time      1.5591
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.9425: real time     35.2215
 BZINTS: Fermi energy:   -5.396767;  120.000000 electrons
         Band energy:-0.157940E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      2.9818: real time      3.0008
    MIXING:  cpu time      0.2156: real time      0.2234
    --------------------------------------------
      LOOP:  cpu time     39.6982: real time     40.0128

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2596982E-02  (-0.9658896E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4921549 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.263133     -0.707479 electrons x Angstroem
 Tr[quadrupol]     -1484.762797

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158056 eV
 added-field ion interaction         16.456687 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94932E-01    rms(broyden)= 0.94932E-01
  rms(prec ) = 0.10989E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2452
  4.7796  3.9662  3.9662  2.8089  2.8089  2.7722  1.6233  1.6233  2.2476  2.2108
  2.2108  1.8691  1.8691  1.3129  1.3129  1.6707  1.1411  1.1411  1.1380  1.1380
  0.2523  0.6293  0.6293  0.9118  0.9118  0.4840  0.4840  0.6624  0.6624  0.8836
  0.6836  0.6836  0.6278  0.4707  0.3897  0.3015  0.1123  0.1123  0.0097  0.0097
  0.0000  0.0055  0.0168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63837462
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.41866394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11320506
  PAW double counting   =     10802.37997008   -10827.25589431
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.39964355
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11356210 eV

  energy without entropy =     -237.11356210  energy(sigma->0) =     -237.11356210


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




--------------------------------------- Iteration      1( 515)  ---------------------------------------


    POTLOK:  cpu time      1.5395: real time      1.5502
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     35.5837: real time     35.8693
 BZINTS: Fermi energy:   -5.399132;  120.000000 electrons
         Band energy:-0.157925E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      2.9753: real time      2.9956
    MIXING:  cpu time      0.2279: real time      0.2291
    --------------------------------------------
      LOOP:  cpu time     40.3347: real time     40.6527

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2975822E-02  (-0.1848535E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4920081 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.259146     -0.705246 electrons x Angstroem
 Tr[quadrupol]     -1484.409440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157059 eV
 added-field ion interaction         16.404741 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93559E-01    rms(broyden)= 0.93559E-01
  rms(prec ) = 0.10866E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2641
  4.8454  4.1665  4.1665  1.9673  1.9673  2.7833  2.7833  2.2645  2.2645  2.3110
  2.1355  2.1355  1.9799  1.3222  1.3222  1.5547  1.5547  1.2327  1.1497  1.1497
  0.4953  0.4953  0.6958  0.6958  0.2582  0.7173  0.7173  0.8408  0.8408  0.8841
  0.6803  0.6803  0.5828  0.5117  0.5117  0.4014  0.2729  0.1240  0.1240  0.0106
  0.0106  0.0083  0.0006  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.58742467
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.51269336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11553046
  PAW double counting   =     10802.50825368   -10827.38415023
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.25404145
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11058628 eV

  energy without entropy =     -237.11058628  energy(sigma->0) =     -237.11058628


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




--------------------------------------- Iteration      1( 516)  ---------------------------------------


    POTLOK:  cpu time      1.5397: real time      1.5484
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     36.4399: real time     36.7284
 BZINTS: Fermi energy:   -5.398877;  120.000000 electrons
         Band energy:-0.157934E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9740: real time      2.9960
    MIXING:  cpu time      0.2091: real time      0.2106
    --------------------------------------------
      LOOP:  cpu time     41.1707: real time     41.4912

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4222960E-03  (-0.5169629E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4919477 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.258720     -0.705007 electrons x Angstroem
 Tr[quadrupol]     -1484.113838

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156953 eV
 added-field ion interaction         16.399190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93215E-01    rms(broyden)= 0.93215E-01
  rms(prec ) = 0.10839E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2110
  3.6972  3.6972  3.5711  2.6306  2.6306  1.7243  1.7243  2.3841  2.3341  2.3341
  2.1347  1.7278  1.6741  1.6741  1.1861  1.1861  1.2404  1.2404  0.7411  0.7411
  0.9542  0.9542  0.5372  0.5372  0.2966  0.8127  0.5941  0.5941  0.6993  0.6397
  0.5088  0.3035  0.3035  0.2749  0.1164  0.0161  0.0161  0.0030  0.0022  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.58198021
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.42018784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11623182
  PAW double counting   =     10802.43855125   -10827.31431081
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.34236315
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11100857 eV

  energy without entropy =     -237.11100857  energy(sigma->0) =     -237.11100857


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




--------------------------------------- Iteration      1( 517)  ---------------------------------------


    POTLOK:  cpu time      1.5520: real time      1.5611
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.6377: real time     34.9114
 BZINTS: Fermi energy:   -5.383510;  120.000000 electrons
         Band energy:-0.158063E+04;  BLOECHL correction:   -0.001815
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0223: real time      3.0419
    MIXING:  cpu time      0.2039: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time     39.4289: real time     39.7324

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1921820E-01  (-0.3053749E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4774954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.275055     -0.714156 electrons x Angstroem
 Tr[quadrupol]     -1483.701426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161053 eV
 added-field ion interaction         16.612005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16996E+00    rms(broyden)= 0.16996E+00
  rms(prec ) = 0.21278E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1796
  3.7110  3.7110  3.4753  2.3903  2.3903  1.7200  1.7200  2.2766  2.2766  2.2425
  2.0352  1.8537  1.8537  1.4005  1.4005  1.3974  0.8106  0.8106  0.6247  0.6247
  1.0603  1.0603  0.3063  1.0034  1.0034  0.3326  0.3326  0.8183  0.6386  0.6386
  0.6783  0.5886  0.4448  0.4448  0.1662  0.0437  0.0437  0.0149  0.0149  0.0024
  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.79069502
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.35826143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11231257
  PAW double counting   =     10801.43431794   -10826.30697607
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.63140476
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13022677 eV

  energy without entropy =     -237.13022677  energy(sigma->0) =     -237.13022677


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




--------------------------------------- Iteration      1( 518)  ---------------------------------------


    POTLOK:  cpu time      1.5664: real time      1.5751
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.1078: real time     35.3880
 BZINTS: Fermi energy:   -5.386466;  120.000000 electrons
         Band energy:-0.158008E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9807: real time      2.9992
    MIXING:  cpu time      0.2104: real time      0.2116
    --------------------------------------------
      LOOP:  cpu time     39.8729: real time     40.1816

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.8207396E-02  (-0.3696489E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4918725 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.293260     -0.724353 electrons x Angstroem
 Tr[quadrupol]     -1485.603922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165685 eV
 added-field ion interaction         16.849190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96097E-01    rms(broyden)= 0.96096E-01
  rms(prec ) = 0.11089E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1753
  3.9577  3.9577  3.1010  2.5073  2.5073  2.2415  2.2415  2.1692  2.1692  1.9107
  1.9107  1.4714  1.4714  1.4824  1.4824  1.4164  0.7320  0.7320  0.7990  0.7990
  1.0845  1.0845  0.5303  0.5303  1.0225  0.1945  0.8435  0.8435  0.6619  0.6619
  0.6564  0.6564  0.4997  0.4997  0.2673  0.1702  0.0234  0.0234  0.0225  0.0225
  0.0017  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.02324807
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.12255907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10591780
  PAW double counting   =     10800.86918319   -10825.74263613
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.08426318
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12201938 eV

  energy without entropy =     -237.12201938  energy(sigma->0) =     -237.12201938


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




--------------------------------------- Iteration      1( 519)  ---------------------------------------


    POTLOK:  cpu time      1.5546: real time      1.5634
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.6469: real time     34.9309
 BZINTS: Fermi energy:   -5.384657;  120.000000 electrons
         Band energy:-0.158004E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9705: real time      2.9885
    MIXING:  cpu time      0.2194: real time      0.2208
    --------------------------------------------
      LOOP:  cpu time     39.3988: real time     39.7111

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.5419921E-03  (-0.2826907E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4918864 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.274702     -0.713958 electrons x Angstroem
 Tr[quadrupol]     -1484.152398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160964 eV
 added-field ion interaction         16.607413 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95667E-01    rms(broyden)= 0.95667E-01
  rms(prec ) = 0.11068E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1998
  3.8579  3.8579  3.2792  2.5947  2.5947  2.0699  2.0699  2.0972  2.0972  2.2360
  2.2360  1.4290  1.4290  1.8340  1.8340  1.4247  0.8434  0.8434  0.7687  0.7687
  0.4661  0.4661  1.0295  1.0295  0.2231  1.0180  0.9847  0.9847  0.7680  0.7680
  0.6420  0.6420  0.6848  0.5024  0.5024  0.4751  0.1416  0.0547  0.0143  0.0143
  0.0150  0.0000  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.78619194
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.93194686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11109427
  PAW double counting   =     10801.56006260   -10826.43356959
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.04239970
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12147739 eV

  energy without entropy =     -237.12147739  energy(sigma->0) =     -237.12147739


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




--------------------------------------- Iteration      1( 520)  ---------------------------------------


    POTLOK:  cpu time      1.5541: real time      1.5630
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     30.6623: real time     30.9078
 BZINTS: Fermi energy:   -5.385269;  120.000000 electrons
         Band energy:-0.158008E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      2.9796: real time      3.0016
    MIXING:  cpu time      0.2234: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time     35.4273: real time     35.7051

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.8047093E-05  (-0.9940888E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4918755 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.274856     -0.714045 electrons x Angstroem
 Tr[quadrupol]     -1484.170412

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161003 eV
 added-field ion interaction         16.609415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95568E-01    rms(broyden)= 0.95568E-01
  rms(prec ) = 0.11060E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1908
  3.8409  3.8409  3.4386  2.5962  2.5962  2.2894  2.2894  2.5057  1.6177  1.6177
  2.1160  1.8153  1.8153  1.8396  1.8396  1.4110  1.1191  1.1191  0.8053  0.8053
  0.7846  0.7846  0.4402  0.4402  1.0542  0.9736  0.9736  0.2089  0.7480  0.7480
  0.7086  0.6286  0.6286  0.5115  0.5115  0.4688  0.1716  0.1716  0.0567  0.0387
  0.0122  0.0122  0.0008  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.78815441
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.89807350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11114192
  PAW double counting   =     10801.53608282   -10826.40950277
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.07836217
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12146934 eV

  energy without entropy =     -237.12146934  energy(sigma->0) =     -237.12146934


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




--------------------------------------- Iteration      1( 521)  ---------------------------------------


    POTLOK:  cpu time      1.5555: real time      1.5640
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     27.9831: real time     28.2013
 BZINTS: Fermi energy:   -5.382200;  120.000000 electrons
         Band energy:-0.158008E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9714: real time      2.9897
    MIXING:  cpu time      0.2121: real time      0.2134
    --------------------------------------------
      LOOP:  cpu time     32.7302: real time     32.9765

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.7798717E-04  (-0.4170530E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4918587 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.276201     -0.714798 electrons x Angstroem
 Tr[quadrupol]     -1484.313310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161343 eV
 added-field ion interaction         16.626947 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95605E-01    rms(broyden)= 0.95605E-01
  rms(prec ) = 0.11063E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2532
  4.6516  3.3287  3.3287  3.1903  3.1903  2.5141  2.5141  2.2218  2.2218  1.8579
  1.8579  1.0509  1.0509  1.3126  1.3126  1.6015  1.4785  0.6957  0.6957  1.1661
  1.1055  0.5967  0.5967  0.8541  0.8541  0.8330  0.8330  0.6843  0.6843  0.1516
  0.5372  0.4537  0.3599  0.2315  0.0191  0.0337  0.0337  0.0182  0.0002  0.0073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.80534645
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.91283955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11087120
  PAW double counting   =     10801.46698501   -10826.34024743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.08075295
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12154733 eV

  energy without entropy =     -237.12154733  energy(sigma->0) =     -237.12154733


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




--------------------------------------- Iteration      1( 522)  ---------------------------------------


    POTLOK:  cpu time      1.5488: real time      1.5574
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     34.6407: real time     34.9184
 BZINTS: Fermi energy:   -5.376882;  120.000000 electrons
         Band energy:-0.158007E+04;  BLOECHL correction:   -0.001707
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0372: real time      3.0559
    MIXING:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time     39.4410: real time     39.7480

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4718951E-02  (-0.1704108E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4782209 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.238308     -0.693574 electrons x Angstroem
 Tr[quadrupol]     -1480.336616

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151904 eV
 added-field ion interaction         16.133253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17028E+00    rms(broyden)= 0.17028E+00
  rms(prec ) = 0.21314E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2562
  4.7411  3.4503  3.4503  3.6892  3.2251  3.2251  2.0887  2.0887  1.9708  1.8914
  1.8914  1.0516  1.0516  1.3649  1.3649  0.8050  0.8050  1.4782  1.2641  1.2641
  0.7419  0.7419  1.0224  0.9708  0.9708  0.1892  0.6539  0.6539  0.7210  0.7210
  0.5179  0.4536  0.4012  0.2223  0.2223  0.0469  0.0469  0.0218  0.0109  0.0109
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.32109235
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.46168166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12481894
  PAW double counting   =     10803.14107874   -10828.01552387
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1580.06514072
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12626628 eV

  energy without entropy =     -237.12626628  energy(sigma->0) =     -237.12626628


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




--------------------------------------- Iteration      1( 523)  ---------------------------------------


    POTLOK:  cpu time      1.5594: real time      1.5682
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.8608: real time     35.1417
 BZINTS: Fermi energy:   -5.373188;  120.000000 electrons
         Band energy:-0.157969E+04;  BLOECHL correction:   -0.001792
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      3.0180: real time      3.0360
    MIXING:  cpu time      0.2107: real time      0.2124
    --------------------------------------------
      LOOP:  cpu time     39.6622: real time     39.9716

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1717681E-02  (-0.4044657E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4781536 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.255367     -0.703129 electrons x Angstroem
 Tr[quadrupol]     -1481.473989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156118 eV
 added-field ion interaction         16.355511 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17011E+00    rms(broyden)= 0.17011E+00
  rms(prec ) = 0.21300E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2541
  4.8578  3.6487  3.6487  3.5974  3.2214  3.2214  2.0739  2.0739  1.9905  1.7903
  1.7903  1.3988  1.3988  0.8483  0.8483  1.5947  0.9742  0.9742  1.3796  1.2699
  1.2699  1.0089  1.0089  0.7623  0.7623  0.7528  0.7528  0.6256  0.6256  0.1699
  0.2852  0.2852  0.5125  0.4332  0.4332  0.1764  0.0864  0.0864  0.0086  0.0111
  0.0111  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.53913561
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.04875710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12166275
  PAW double counting   =     10802.93617299   -10827.81128582
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.69400235
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12798396 eV

  energy without entropy =     -237.12798396  energy(sigma->0) =     -237.12798396


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




--------------------------------------- Iteration      1( 524)  ---------------------------------------


    POTLOK:  cpu time      1.5537: real time      1.5623
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     33.5659: real time     33.8383
 BZINTS: Fermi energy:   -5.376436;  120.000000 electrons
         Band energy:-0.157952E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      2.9888: real time      3.0083
    MIXING:  cpu time      0.2210: real time      0.2223
    --------------------------------------------
      LOOP:  cpu time     38.3381: real time     38.6400

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.6902153E-02  (-0.9267120E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4918150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250503     -0.700405 electrons x Angstroem
 Tr[quadrupol]     -1481.367931

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154911 eV
 added-field ion interaction         16.292134 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93266E-01    rms(broyden)= 0.93265E-01
  rms(prec ) = 0.10924E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2857
  4.9107  4.0793  4.0793  3.8012  3.5189  3.0347  2.1289  2.1289  1.9995  1.5684
  1.5684  1.7178  1.7178  1.5879  0.8103  0.8103  1.0259  1.0259  1.4035  1.1707
  1.1707  1.1081  1.1081  0.2606  0.7560  0.7560  0.3890  0.3890  0.7562  0.7562
  0.7618  0.6442  0.6442  0.5182  0.4134  0.4134  0.1783  0.0731  0.0731  0.0120
  0.0120  0.0026  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.47696656
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.15307567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12281570
  PAW double counting   =     10803.13912354   -10828.01439758
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.52160430
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12108181 eV

  energy without entropy =     -237.12108181  energy(sigma->0) =     -237.12108181


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




--------------------------------------- Iteration      1( 525)  ---------------------------------------


    POTLOK:  cpu time      1.5520: real time      1.5607
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.4337: real time     34.7213
 BZINTS: Fermi energy:   -5.371095;  120.000000 electrons
         Band energy:-0.157979E+04;  BLOECHL correction:   -0.001633
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0113: real time      3.0327
    MIXING:  cpu time      0.2296: real time      0.2316
    --------------------------------------------
      LOOP:  cpu time     39.2396: real time     39.5593

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.9324375E-02  (-0.4255114E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4781452 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251026     -0.700698 electrons x Angstroem
 Tr[quadrupol]     -1481.138149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155040 eV
 added-field ion interaction         16.298955 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17068E+00    rms(broyden)= 0.17068E+00
  rms(prec ) = 0.21357E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2925
  4.7082  4.7082  4.0718  4.0718  3.5354  3.0561  2.3078  2.3078  1.9273  1.6810
  1.6810  1.3985  1.3985  0.7845  0.7845  1.0852  1.0852  1.5156  1.4022  1.4022
  0.2634  1.1773  1.1773  0.8019  0.8019  0.4370  0.4370  0.9148  0.8691  0.8691
  0.7816  0.5373  0.5373  0.5549  0.5549  0.4047  0.4047  0.2545  0.0750  0.0750
  0.0119  0.0119  0.0027  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.48365714
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.90569020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12419502
  PAW double counting   =     10803.08860399   -10827.96287774
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.78738433
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13040618 eV

  energy without entropy =     -237.13040618  energy(sigma->0) =     -237.13040618


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




--------------------------------------- Iteration      1( 526)  ---------------------------------------


    POTLOK:  cpu time      1.5532: real time      1.5638
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.1873: real time     34.4839
 BZINTS: Fermi energy:   -5.370219;  120.000000 electrons
         Band energy:-0.157952E+04;  BLOECHL correction:   -0.001715
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      3.0309: real time      3.0519
    MIXING:  cpu time      0.2096: real time      0.2107
    --------------------------------------------
      LOOP:  cpu time     38.9944: real time     39.3238

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5500305E-03  (-0.1887048E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4781048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.258765     -0.705032 electrons x Angstroem
 Tr[quadrupol]     -1481.791119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156964 eV
 added-field ion interaction         16.399781 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17054E+00    rms(broyden)= 0.17054E+00
  rms(prec ) = 0.21345E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2593
  4.6830  4.6830  3.4533  3.1309  2.7639  2.7639  2.6433  2.6433  1.1587  1.1587
  1.7754  1.7754  1.1368  1.1368  1.3245  1.3245  0.3636  1.3200  1.1247  1.1247
  0.7381  0.7381  0.3845  0.3845  0.8973  0.8973  0.0054  0.0054  0.0002  0.0195
  0.0657  0.3863  0.3863  0.2809  0.8110  0.5249  0.5249  0.6416  0.6416  0.5482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.58255985
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.27448378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12261300
  PAW double counting   =     10803.00257865   -10827.87712960
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.51618429
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13095621 eV

  energy without entropy =     -237.13095621  energy(sigma->0) =     -237.13095621


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




--------------------------------------- Iteration      1( 527)  ---------------------------------------


    POTLOK:  cpu time      1.5546: real time      1.5635
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.0764: real time     34.5596
 BZINTS: Fermi energy:   -5.503609;  120.000000 electrons
         Band energy:-0.157789E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      2.9682: real time      2.9863
    MIXING:  cpu time      0.2036: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time     38.8103: real time     39.3218

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2179670E-01  (-0.3072804E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5146553 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.100323     -0.616289 electrons x Angstroem
 Tr[quadrupol]     -1478.465562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.119937 eV
 added-field ion interaction         14.335520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10013E+00    rms(broyden)= 0.10013E+00
  rms(prec ) = 0.11046E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2578
  4.7591  4.7591  3.5065  3.1278  2.8895  2.8895  2.7526  2.2109  1.1781  1.1781
  1.2192  1.2192  1.6478  1.6478  1.6124  1.6124  1.0888  1.0888  0.3641  1.3178
  0.3906  0.3906  0.9509  0.9509  0.8699  0.8699  0.7021  0.7021  0.7611  0.6204
  0.4834  0.4834  0.4555  0.3403  0.3403  0.1041  0.0393  0.0393  0.0039  0.0039
  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.55532637
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.97965034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20650026
  PAW double counting   =     10806.82979615   -10831.70753904
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1577.88627625
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15275291 eV

  energy without entropy =     -237.15275291  energy(sigma->0) =     -237.15275291


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




--------------------------------------- Iteration      1( 528)  ---------------------------------------


    POTLOK:  cpu time      1.5534: real time      1.5618
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.3146: real time     33.5885
 BZINTS: Fermi energy:   -5.460071;  120.000000 electrons
         Band energy:-0.157940E+04;  BLOECHL correction:   -0.002501
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      3.0231: real time      3.0428
    MIXING:  cpu time      0.2109: real time      0.2120
    --------------------------------------------
      LOOP:  cpu time     38.1150: real time     38.4183

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.6319360E-01  (-0.2392330E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5164013 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.219294     -0.682924 electrons x Angstroem
 Tr[quadrupol]     -1482.693097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147275 eV
 added-field ion interaction         15.885527 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65000E-01    rms(broyden)= 0.65000E-01
  rms(prec ) = 0.78072E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2605
  4.7261  4.0540  4.0540  3.3506  3.3506  3.1544  2.4257  2.4257  1.6943  1.6943
  1.0453  1.0453  1.7005  1.7005  1.1459  1.1459  0.3550  1.3490  1.2632  1.2632
  0.4110  0.4110  0.9604  0.8787  0.8787  0.8038  0.8038  0.5949  0.5949  0.6640
  0.6640  0.5040  0.4824  0.4824  0.3603  0.3603  0.0708  0.0301  0.0301  0.0049
  0.0049  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.07799552
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.85406697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13084292
  PAW double counting   =     10801.75345219   -10826.62742495
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.39944797
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.08955930 eV

  energy without entropy =     -237.08955930  energy(sigma->0) =     -237.08955930


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




--------------------------------------- Iteration      1( 529)  ---------------------------------------


    POTLOK:  cpu time      1.5499: real time      1.5585
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     36.0097: real time     36.2877
 BZINTS: Fermi energy:   -5.426679;  120.000000 electrons
         Band energy:-0.157918E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9654: real time      2.9844
    MIXING:  cpu time      0.2178: real time      0.2191
    --------------------------------------------
      LOOP:  cpu time     40.7507: real time     41.0576

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1190092E-01  (-0.2661172E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4932170 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.230603     -0.689258 electrons x Angstroem
 Tr[quadrupol]     -1481.900864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150019 eV
 added-field ion interaction         16.032865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95724E-01    rms(broyden)= 0.95721E-01
  rms(prec ) = 0.11047E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2718
  5.0630  3.7910  3.7910  3.4182  3.4182  2.7954  2.7954  2.3819  2.3819  1.5213
  1.5213  1.1005  1.1005  1.8375  1.1384  1.1384  1.2063  1.2063  1.3206  1.3206
  0.2991  0.4948  0.4948  1.0632  0.9044  0.9044  0.5602  0.5602  0.7698  0.7698
  0.7074  0.7074  0.6264  0.4447  0.4447  0.2740  0.2740  0.0802  0.0240  0.0240
  0.0062  0.0062  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.22258871
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90332.21525124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11657809
  PAW double counting   =     10802.42912456   -10827.30621934
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.17737095
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10146023 eV

  energy without entropy =     -237.10146023  energy(sigma->0) =     -237.10146023


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




--------------------------------------- Iteration      1( 530)  ---------------------------------------


    POTLOK:  cpu time      1.5506: real time      1.5596
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.2135: real time     34.4884
 BZINTS: Fermi energy:   -5.436304;  120.000000 electrons
         Band energy:-0.157960E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9867: real time      3.0062
    MIXING:  cpu time      0.2252: real time      0.2265
    --------------------------------------------
      LOOP:  cpu time     38.9837: real time     39.2884

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.4923334E-02  (-0.1163236E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4928992 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.213709     -0.679796 electrons x Angstroem
 Tr[quadrupol]     -1480.848065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145929 eV
 added-field ion interaction         15.812761 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92905E-01    rms(broyden)= 0.92905E-01
  rms(prec ) = 0.10797E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2603
  5.3142  3.7963  3.7963  3.1005  3.1005  2.9874  2.9874  2.4671  2.4671  1.5351
  1.5351  1.8772  1.1265  1.1265  1.5258  1.1743  1.1743  1.2370  1.2370  1.3218
  0.2121  0.4850  0.4850  1.0227  0.9163  0.9163  0.7903  0.7903  0.6954  0.6954
  0.5542  0.5542  0.6250  0.4554  0.4554  0.2634  0.2634  0.2326  0.1032  0.0296
  0.0090  0.0090  0.0011  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.00657505
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.57383600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11938381
  PAW double counting   =     10802.42667789   -10827.30413972
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.60028787
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09653689 eV

  energy without entropy =     -237.09653689  energy(sigma->0) =     -237.09653689


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




--------------------------------------- Iteration      1( 531)  ---------------------------------------


    POTLOK:  cpu time      1.5495: real time      1.5588
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     36.4636: real time     36.7559
 BZINTS: Fermi energy:   -5.444719;  120.000000 electrons
         Band energy:-0.157976E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      2.9636: real time      2.9810
    MIXING:  cpu time      0.2087: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time     41.1930: real time     41.5139

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4713840E-03  (-0.7847458E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4928611 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.211563     -0.678594 electrons x Angstroem
 Tr[quadrupol]     -1480.764611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145413 eV
 added-field ion interaction         15.784806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92461E-01    rms(broyden)= 0.92461E-01
  rms(prec ) = 0.10758E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2482
  4.5804  4.5804  3.0272  3.0272  3.0484  2.7962  2.7962  1.5912  1.5912  2.0559
  1.9948  1.9948  1.3910  1.3910  1.1120  1.1120  0.8956  0.8956  0.4785  0.4785
  1.0618  0.8767  0.8767  0.9138  0.7317  0.7317  0.6162  0.6162  0.5476  0.4949
  0.4949  0.3201  0.3201  0.1582  0.1582  0.0805  0.0003  0.0030  0.0441  0.0441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.97913542
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.38727954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11932937
  PAW double counting   =     10802.36337683   -10827.24066054
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.75905699
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09606551 eV

  energy without entropy =     -237.09606551  energy(sigma->0) =     -237.09606551


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




--------------------------------------- Iteration      1( 532)  ---------------------------------------


    POTLOK:  cpu time      1.5475: real time      1.5558
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.9083: real time     35.1872
 BZINTS: Fermi energy:   -5.441614;  120.000000 electrons
         Band energy:-0.157982E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9840: real time      3.0045
    MIXING:  cpu time      0.2023: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time     39.6498: real time     39.9591

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.3299451E-03  (-0.1528807E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4928761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.214854     -0.680437 electrons x Angstroem
 Tr[quadrupol]     -1481.418394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146204 eV
 added-field ion interaction         15.827677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92825E-01    rms(broyden)= 0.92825E-01
  rms(prec ) = 0.10787E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2553
  5.6801  4.1763  2.9149  2.9149  3.1121  2.7061  2.7061  2.1189  2.1189  1.7451
  1.7451  1.7678  1.5767  1.5767  1.2407  1.0053  1.0053  0.4946  0.4946  1.1122
  0.9419  0.9419  0.5400  0.5400  0.8192  0.8192  0.6849  0.6849  0.7130  0.5162
  0.5162  0.5502  0.4016  0.1276  0.1276  0.1894  0.0003  0.0032  0.0544  0.0544
  0.0309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.02121603
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.36463655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11818223
  PAW double counting   =     10802.25179553   -10827.12809969
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.82328306
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09573556 eV

  energy without entropy =     -237.09573556  energy(sigma->0) =     -237.09573556


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




--------------------------------------- Iteration      1( 533)  ---------------------------------------


    POTLOK:  cpu time      1.5487: real time      1.5572
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     33.8167: real time     34.0821
 BZINTS: Fermi energy:   -5.445430;  120.000000 electrons
         Band energy:-0.157962E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9684: real time      2.9868
    MIXING:  cpu time      0.2128: real time      0.2153
    --------------------------------------------
      LOOP:  cpu time     38.5541: real time     38.8490

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1092143E-03  (-0.8463974E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4929344 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.218495     -0.682477 electrons x Angstroem
 Tr[quadrupol]     -1481.795480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147082 eV
 added-field ion interaction         15.875115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93514E-01    rms(broyden)= 0.93514E-01
  rms(prec ) = 0.10843E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2521
  5.5879  4.1872  2.9624  2.9624  2.7067  2.7067  2.5135  2.5135  2.2261  1.7165
  1.7165  1.8807  1.6556  1.5096  1.5096  0.5564  0.5564  0.7413  0.7413  0.9981
  0.8608  0.8608  0.8903  0.8903  0.8380  0.8380  0.8237  0.7347  0.5933  0.5933
  0.5502  0.5502  0.5507  0.3296  0.3296  0.1432  0.1019  0.1019  0.0278  0.0278
  0.0002  0.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.06777627
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.61523268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11653399
  PAW double counting   =     10802.04463032   -10826.92084488
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.61779774
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09584478 eV

  energy without entropy =     -237.09584478  energy(sigma->0) =     -237.09584478


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




--------------------------------------- Iteration      1( 534)  ---------------------------------------


    POTLOK:  cpu time      1.5472: real time      1.5564
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     29.8081: real time     30.0698
 BZINTS: Fermi energy:   -5.446154;  120.000000 electrons
         Band energy:-0.157967E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      2.9837: real time      3.0029
    MIXING:  cpu time      0.2184: real time      0.2198
    --------------------------------------------
      LOOP:  cpu time     34.5649: real time     34.8564

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.5156815E-03  (-0.8230499E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4929202 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.218806     -0.682651 electrons x Angstroem
 Tr[quadrupol]     -1481.777220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147157 eV
 added-field ion interaction         15.879166 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93503E-01    rms(broyden)= 0.93503E-01
  rms(prec ) = 0.10843E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2384
  5.5944  4.1732  2.9750  2.9750  2.6122  2.6122  2.4676  2.4676  1.7433  1.7433
  2.0704  1.8280  1.8280  1.5181  1.5181  0.8270  0.8270  0.6047  0.6047  1.0847
  1.0847  0.9096  0.9096  0.8531  0.8531  0.7757  0.7757  0.7574  0.6524  0.6524
  0.3384  0.3384  0.4788  0.4788  0.5590  0.3486  0.1445  0.1009  0.1009  0.0011
  0.0038  0.0308  0.0308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.07175215
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.57053275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11651847
  PAW double counting   =     10802.05843449   -10826.93460587
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.66701689
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09636046 eV

  energy without entropy =     -237.09636046  energy(sigma->0) =     -237.09636046


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




--------------------------------------- Iteration      1( 535)  ---------------------------------------


    POTLOK:  cpu time      1.5481: real time      1.5580
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     29.8273: real time     30.0653
 BZINTS: Fermi energy:   -5.446479;  120.000000 electrons
         Band energy:-0.157967E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9725: real time      2.9901
    MIXING:  cpu time      0.2270: real time      0.2283
    --------------------------------------------
      LOOP:  cpu time     34.5826: real time     34.8494

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.6084416E-04  (-0.1069572E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4929190 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.218881     -0.682693 electrons x Angstroem
 Tr[quadrupol]     -1481.776794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147175 eV
 added-field ion interaction         15.880145 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93504E-01    rms(broyden)= 0.93504E-01
  rms(prec ) = 0.10843E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2149
  5.4012  4.1765  2.9710  2.9710  2.5811  2.5811  2.6499  2.6499  1.6937  1.6937
  2.0936  1.8154  1.6684  1.5612  1.5612  0.8365  0.8365  0.6097  0.6097  1.1303
  1.1303  0.8506  0.8506  0.8728  0.8728  0.3164  0.3164  0.7883  0.7883  0.7609
  0.6304  0.6304  0.5222  0.5222  0.5405  0.3379  0.1716  0.1716  0.1599  0.0580
  0.0580  0.0121  0.0010  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.07271291
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.56733686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11651091
  PAW double counting   =     10802.05636632   -10826.93253358
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.67123094
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09642130 eV

  energy without entropy =     -237.09642130  energy(sigma->0) =     -237.09642130


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




--------------------------------------- Iteration      1( 536)  ---------------------------------------


    POTLOK:  cpu time      1.5468: real time      1.5553
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     26.4806: real time     26.7172
 BZINTS: Fermi energy:   -5.447164;  120.000000 electrons
         Band energy:-0.157968E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9855: real time      3.0046
    MIXING:  cpu time      0.2080: real time      0.2097
    --------------------------------------------
      LOOP:  cpu time     31.2284: real time     31.4943

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.4669602E-03  (-0.2598278E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4929109 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.218955     -0.682735 electrons x Angstroem
 Tr[quadrupol]     -1481.697622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147193 eV
 added-field ion interaction         15.881120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93510E-01    rms(broyden)= 0.93510E-01
  rms(prec ) = 0.10845E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2569
  5.0939  3.6705  2.8588  2.8588  2.8531  2.8531  2.0236  2.0236  2.1427  2.1427
  1.6693  1.6693  1.8747  1.0961  1.0961  0.6744  0.6744  1.3494  1.0890  1.0890
  1.1760  0.9842  0.9842  0.3319  0.3319  0.4493  0.4493  0.6583  0.6583  0.7794
  0.6414  0.6414  0.4198  0.4198  0.3802  0.0961  0.0028  0.0001  0.0277  0.0419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.07366956
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90331.55989793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11683575
  PAW double counting   =     10802.16982992   -10827.04596313
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1579.68045238
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.09688826 eV

  energy without entropy =     -237.09688826  energy(sigma->0) =     -237.09688826


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




--------------------------------------- Iteration      1( 537)  ---------------------------------------


    POTLOK:  cpu time      1.5819: real time      1.5911
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.3690: real time     33.6420
 BZINTS: Fermi energy:   -5.409642;  120.000000 electrons
         Band energy:-0.158235E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9746: real time      2.9944
    MIXING:  cpu time      0.2029: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time     38.1357: real time     38.4390

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2795420E-01  (-0.3308659E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4932766 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257921     -0.704559 electrons x Angstroem
 Tr[quadrupol]     -1482.092430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156754 eV
 added-field ion interaction         16.388780 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99751E-01    rms(broyden)= 0.99751E-01
  rms(prec ) = 0.11418E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2683
  5.3027  3.7627  2.9395  2.9395  2.8912  2.6366  2.2362  2.2362  2.0469  2.0469
  2.0692  1.6534  1.6534  1.4606  1.3196  1.2229  1.2229  0.9599  0.9599  0.7621
  0.7621  0.9518  0.8992  0.8992  0.3405  0.3405  0.6807  0.6807  0.4215  0.4215
  0.6967  0.6967  0.4207  0.4207  0.4962  0.3810  0.0000  0.0071  0.0292  0.0771
  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.57176905
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.39352534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09603633
  PAW double counting   =     10800.11397055   -10824.98892684
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.35325616
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12484246 eV

  energy without entropy =     -237.12484246  energy(sigma->0) =     -237.12484246


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




--------------------------------------- Iteration      1( 538)  ---------------------------------------


    POTLOK:  cpu time      1.5778: real time      1.5876
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     36.0225: real time     36.3289
 BZINTS: Fermi energy:   -5.401324;  120.000000 electrons
         Band energy:-0.158330E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9750: real time      2.9979
    MIXING:  cpu time      0.2115: real time      0.2133
    --------------------------------------------
      LOOP:  cpu time     40.7946: real time     41.1355

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3255595E-03  (-0.6659930E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4934503 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248654     -0.699369 electrons x Angstroem
 Tr[quadrupol]     -1481.231275

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154453 eV
 added-field ion interaction         16.268048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98598E-01    rms(broyden)= 0.98598E-01
  rms(prec ) = 0.11323E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2697
  5.2553  3.6229  2.8663  2.8663  2.9088  2.9088  2.2742  2.2742  2.2811  2.0401
  2.0401  1.6655  1.6655  1.4292  1.4292  1.2147  1.2147  1.2930  0.8868  0.8868
  0.6942  0.6942  0.4243  0.4243  0.4810  0.4810  0.9256  0.8693  0.8693  0.0051
  0.0000  0.0375  0.0635  0.0879  0.6779  0.6779  0.3856  0.3856  0.6654  0.6654
  0.3455  0.4424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.45333786
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.32534601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09440408
  PAW double counting   =     10799.76567918   -10824.63900372
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.30332936
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12516802 eV

  energy without entropy =     -237.12516802  energy(sigma->0) =     -237.12516802


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




--------------------------------------- Iteration      1( 539)  ---------------------------------------


    POTLOK:  cpu time      1.5697: real time      1.5795
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.0109: real time     34.2895
 BZINTS: Fermi energy:   -5.425129;  120.000000 electrons
         Band energy:-0.158306E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9690: real time      2.9870
    MIXING:  cpu time      0.2177: real time      0.2192
    --------------------------------------------
      LOOP:  cpu time     38.7752: real time     39.0830

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1015611E-01  (-0.5726374E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4936296 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.210549     -0.678026 electrons x Angstroem
 Tr[quadrupol]     -1479.655167

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145170 eV
 added-field ion interaction         15.771594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95786E-01    rms(broyden)= 0.95786E-01
  rms(prec ) = 0.11077E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3003
  5.1732  3.5090  2.3241  2.3241  3.0298  3.0298  2.7758  2.7758  2.2524  2.2524
  2.2838  2.0718  1.8688  1.8688  0.6506  0.6506  1.2981  1.2981  1.2264  1.2264
  1.3025  0.8767  0.8767  0.9319  0.9319  0.9567  0.4084  0.4084  0.4960  0.4960
  0.6640  0.6640  0.6639  0.6639  0.3287  0.3287  0.4665  0.3718  0.0003  0.0053
  0.0954  0.0477  0.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.96616745
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.07537260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10041608
  PAW double counting   =     10800.16374118   -10825.03786267
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.06119130
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11501191 eV

  energy without entropy =     -237.11501191  energy(sigma->0) =     -237.11501191


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




--------------------------------------- Iteration      1( 540)  ---------------------------------------


    POTLOK:  cpu time      1.5656: real time      1.5747
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     36.2947: real time     36.5860
 BZINTS: Fermi energy:   -5.441176;  120.000000 electrons
         Band energy:-0.158313E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9712: real time      2.9960
    MIXING:  cpu time      0.2165: real time      0.2319
    --------------------------------------------
      LOOP:  cpu time     41.0560: real time     41.3967

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5929045E-02  (-0.2630726E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4936730 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.187021     -0.664848 electrons x Angstroem
 Tr[quadrupol]     -1478.669963

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139582 eV
 added-field ion interaction         15.465062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94408E-01    rms(broyden)= 0.94408E-01
  rms(prec ) = 0.10957E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2975
  5.1855  3.5337  2.5070  2.5070  3.0798  3.0798  2.6934  2.6934  2.4655  2.0500
  2.0500  2.1609  2.1609  1.5073  1.5073  0.6298  0.6298  1.1960  1.1960  1.2669
  1.2669  1.1908  1.1908  0.7198  0.7198  0.3195  0.3195  0.5024  0.5024  0.8710
  0.8710  0.7270  0.7270  0.6831  0.6831  0.0035  0.0020  0.0373  0.0489  0.4583
  0.1716  0.3382  0.3382  0.2996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.66522337
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.69921700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10440231
  PAW double counting   =     10800.48597213   -10825.36049754
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.13405610
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10908287 eV

  energy without entropy =     -237.10908287  energy(sigma->0) =     -237.10908287


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




--------------------------------------- Iteration      1( 541)  ---------------------------------------


    POTLOK:  cpu time      1.5657: real time      1.5775
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     37.8161: real time     38.1368
 BZINTS: Fermi energy:   -5.445796;  120.000000 electrons
         Band energy:-0.158338E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.9722: real time      2.9928
    MIXING:  cpu time      0.2115: real time      0.2138
    --------------------------------------------
      LOOP:  cpu time     42.5726: real time     42.9279

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3412274E-02  (-0.7893200E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4937532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.171293     -0.656039 electrons x Angstroem
 Tr[quadrupol]     -1477.767825

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135907 eV
 added-field ion interaction         15.260156 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93659E-01    rms(broyden)= 0.93659E-01
  rms(prec ) = 0.10893E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2814
  4.6542  3.4887  2.5867  2.5867  2.9975  2.9975  2.8502  2.8502  2.1407  2.1407
  1.7144  1.7144  1.7811  1.3204  1.3204  0.6077  0.6077  0.8007  0.8007  1.0946
  1.0946  0.3873  0.3873  0.0015  0.0278  0.0278  0.1342  0.1342  1.0264  0.8746
  0.8746  0.6900  0.6900  0.7732  0.7732  0.3300  0.4364  0.4364  0.5508  0.5508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.46399166
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.24777074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.10630417
  PAW double counting   =     10800.61448011   -10825.48911409
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.38265164
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10567059 eV

  energy without entropy =     -237.10567059  energy(sigma->0) =     -237.10567059


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




--------------------------------------- Iteration      1( 542)  ---------------------------------------


    POTLOK:  cpu time      1.5605: real time      1.5707
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.7470: real time     35.1726
 BZINTS: Fermi energy:   -5.436224;  120.000000 electrons
         Band energy:-0.158483E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0037
    CHARGE:  cpu time      2.9779: real time      2.9970
    MIXING:  cpu time      0.2030: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time     39.4969: real time     39.9536

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1243903E-01  (-0.7271136E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4932475 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.155031     -0.646931 electrons x Angstroem
 Tr[quadrupol]     -1475.172980

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132160 eV
 added-field ion interaction         15.048281 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92593E-01    rms(broyden)= 0.92593E-01
  rms(prec ) = 0.10848E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2983
  4.7303  3.4835  3.0268  3.0268  2.8631  2.8631  2.8309  2.8309  2.2466  2.2466
  1.7980  1.7980  1.7538  1.2597  1.2597  0.6165  0.6165  1.2209  1.2209  1.1203
  0.8223  0.8223  0.3712  0.3712  0.0031  0.0031  0.0349  0.1509  0.1509  0.8186
  0.8186  0.6957  0.6957  0.8057  0.8057  0.7090  0.7090  0.4472  0.4472  0.4288
  0.3073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.25586369
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.61374322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11161703
  PAW double counting   =     10801.16963731   -10826.04207465
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.82849974
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11810963 eV

  energy without entropy =     -237.11810963  energy(sigma->0) =     -237.11810963


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




--------------------------------------- Iteration      1( 543)  ---------------------------------------


    POTLOK:  cpu time      1.5650: real time      1.5740
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     35.5089: real time     35.8329
 BZINTS: Fermi energy:   -5.431635;  120.000000 electrons
         Band energy:-0.158635E+04;  BLOECHL correction:   -0.001872
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0182: real time      3.0408
    MIXING:  cpu time      0.2098: real time      0.2112
    --------------------------------------------
      LOOP:  cpu time     40.3154: real time     40.6725

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8320605E-02  (-0.7740975E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4978718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.134417     -0.635385 electrons x Angstroem
 Tr[quadrupol]     -1473.377822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127484 eV
 added-field ion interaction         14.779716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78164E-01    rms(broyden)= 0.78161E-01
  rms(prec ) = 0.93640E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2752
  4.6789  3.8054  3.1467  3.1467  2.4788  2.4788  2.9043  2.7666  2.2851  2.2851
  1.8231  1.8231  1.3134  1.3134  1.7618  1.3273  1.1846  1.1846  0.5091  0.5091
  0.3866  0.3866  0.0033  0.0093  0.0273  0.1120  0.1120  0.6377  0.6377  0.2682
  0.2682  0.7758  0.7758  0.9260  0.9260  0.8788  0.8788  0.4675  0.4675  0.7098
  0.7098  0.4690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.99197395
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.83999605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.11257400
  PAW double counting   =     10800.87556145   -10825.74702510
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.34860843
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12643023 eV

  energy without entropy =     -237.12643023  energy(sigma->0) =     -237.12643023


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




--------------------------------------- Iteration      1( 544)  ---------------------------------------


    POTLOK:  cpu time      1.5680: real time      1.5790
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     32.1858: real time     32.4681
 BZINTS: Fermi energy:   -5.457985;  120.000000 electrons
         Band energy:-0.158653E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      2.9910: real time      3.0104
    MIXING:  cpu time      0.2178: real time      0.2196
    --------------------------------------------
      LOOP:  cpu time     36.9710: real time     37.2856

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1651148E-01  (-0.1113541E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4940743 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.166103     -0.653132 electrons x Angstroem
 Tr[quadrupol]     -1478.086777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134705 eV
 added-field ion interaction         15.192528 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91742E-01    rms(broyden)= 0.91741E-01
  rms(prec ) = 0.10740E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2784
  4.6892  3.6807  3.2487  3.2487  2.9051  2.7666  2.1886  2.1886  2.3000  2.3000
  1.9292  1.9292  1.5664  1.5664  1.7053  1.5612  0.6763  0.6763  1.1805  1.1805
  0.0538  0.1176  0.1176  0.0014  0.0211  0.4193  0.4193  0.7050  0.7050  0.9813
  0.9813  0.1515  0.1903  0.9193  0.9193  0.7288  0.7288  0.7661  0.7661  0.4340
  0.4340  0.4009  0.5214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.39756507
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.03494041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09625369
  PAW double counting   =     10799.47160352   -10824.34367115
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.52581941
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10991875 eV

  energy without entropy =     -237.10991875  energy(sigma->0) =     -237.10991875


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




--------------------------------------- Iteration      1( 545)  ---------------------------------------


    POTLOK:  cpu time      1.5682: real time      1.5767
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.3340: real time     35.6138
 BZINTS: Fermi energy:   -5.440912;  120.000000 electrons
         Band energy:-0.158704E+04;  BLOECHL correction:   -0.004262
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0201: real time      3.0393
    MIXING:  cpu time      0.2248: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time     40.1600: real time     40.4687

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1232661E-01  (-0.7136168E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4992035 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.161103     -0.650332 electrons x Angstroem
 Tr[quadrupol]     -1476.885641

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.133553 eV
 added-field ion interaction         15.127393 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73272E-01    rms(broyden)= 0.73270E-01
  rms(prec ) = 0.86681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2769
  4.8954  3.8022  3.0104  3.0104  2.9875  2.9875  2.1826  2.1826  2.2767  2.2767
  2.3273  1.7213  1.7213  1.6336  1.6336  0.6530  0.6530  0.7755  0.7755  1.3456
  1.2136  1.2136  0.1227  0.1227  0.0035  0.0035  0.0178  0.4209  0.4209  0.1470
  0.9658  0.9658  0.8020  0.8020  0.4614  0.4614  0.4125  0.4125  0.4643  0.6720
  0.6720  0.9034  0.8241  0.8241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.33358269
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.46981420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09994064
  PAW double counting   =     10799.67742234   -10824.55025235
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.04221443
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12224537 eV

  energy without entropy =     -237.12224537  energy(sigma->0) =     -237.12224537


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




--------------------------------------- Iteration      1( 546)  ---------------------------------------


    POTLOK:  cpu time      1.5650: real time      1.5736
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     33.7605: real time     34.0288
 BZINTS: Fermi energy:   -5.453656;  120.000000 electrons
         Band energy:-0.158769E+04;  BLOECHL correction:   -0.004685
       DOS:  cpu time      0.0078: real time      0.0079
    CHARGE:  cpu time      3.0259: real time      3.0451
    MIXING:  cpu time      0.2088: real time      0.2103
    --------------------------------------------
      LOOP:  cpu time     38.5729: real time     38.8705

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4888908E-02  (-0.6122839E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4971932 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.165756     -0.652938 electrons x Angstroem
 Tr[quadrupol]     -1477.959783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134625 eV
 added-field ion interaction         15.188013 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62068E-01    rms(broyden)= 0.62068E-01
  rms(prec ) = 0.77531E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3047
  5.1053  3.6639  3.6639  2.9163  2.7302  2.7302  2.3802  2.3802  1.7838  1.7838
  1.9318  1.9318  1.7555  1.5462  1.3344  1.3344  0.6226  0.6226  0.6290  0.6290
  0.0015  0.0220  0.0785  0.0785  0.1704  0.1704  1.0504  1.0504  1.1036  0.9322
  0.8477  0.8477  0.4902  0.4902  0.7027  0.7027  0.3200  0.4775  0.4775  0.6981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.39313050
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90322.87149013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.09290759
  PAW double counting   =     10798.83767289   -10823.71081152
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.68785573
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11735646 eV

  energy without entropy =     -237.11735646  energy(sigma->0) =     -237.11735646


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




--------------------------------------- Iteration      1( 547)  ---------------------------------------


    POTLOK:  cpu time      1.6037: real time      1.6123
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.0743: real time     35.3508
 BZINTS: Fermi energy:   -5.477711;  120.000000 electrons
         Band energy:-0.158556E+04;  BLOECHL correction:   -0.009926
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0219: real time      3.0407
    MIXING:  cpu time      0.2035: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time     39.9166: real time     40.2218

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.8605651E-01  (-0.8757350E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4764818 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.413205     -0.791534 electrons x Angstroem
 Tr[quadrupol]     -1503.438416

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197844 eV
 added-field ion interaction         18.411896 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12659E+00    rms(broyden)= 0.12659E+00
  rms(prec ) = 0.16631E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2715
  4.9503  3.9573  3.9573  3.0468  2.5007  2.5007  2.3724  2.3724  1.7089  1.7089
  1.7916  1.7916  1.6402  0.5596  0.5596  0.9891  0.9891  1.3728  1.3728  1.1541
  1.1541  0.9058  0.9058  1.0174  0.9317  0.9317  0.6780  0.6780  0.6954  0.5554
  0.5059  0.5059  0.3352  0.3352  0.1842  0.1842  0.1418  0.1418  0.0077  0.0012
  0.0378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.55379483
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.17096413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.02575843
  PAW double counting   =     10791.33015387   -10816.20874015
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.56250577
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.20341297 eV

  energy without entropy =     -237.20341297  energy(sigma->0) =     -237.20341297


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




--------------------------------------- Iteration      1( 548)  ---------------------------------------


    POTLOK:  cpu time      1.5673: real time      1.5761
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     33.9919: real time     34.2636
 BZINTS: Fermi energy:   -5.467161;  120.000000 electrons
         Band energy:-0.158796E+04;  BLOECHL correction:   -0.006209
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0329: real time      3.0525
    MIXING:  cpu time      0.2103: real time      0.2118
    --------------------------------------------
      LOOP:  cpu time     38.8159: real time     39.1174

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.9316621E-01  (-0.1431989E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4976001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.184212     -0.663275 electrons x Angstroem
 Tr[quadrupol]     -1481.271251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.138922 eV
 added-field ion interaction         15.428471 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60952E-01    rms(broyden)= 0.60951E-01
  rms(prec ) = 0.75850E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2766
  5.5835  3.9497  3.9497  3.0112  2.4742  2.4742  2.3355  2.3355  1.7451  1.7451
  1.7774  1.7774  0.6107  0.6107  1.5883  1.5883  0.9644  0.9644  1.2285  1.2285
  1.0705  1.0705  1.0725  0.9425  0.9425  0.2384  0.2384  0.0077  0.0000  0.0274
  0.0795  0.5834  0.5834  0.3412  0.3412  0.2278  0.4731  0.6573  0.6573  0.6992
  0.6992  0.7239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.62929179
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90322.81773958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08460089
  PAW double counting   =     10798.16471665   -10823.03849794
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.96170851
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11024676 eV

  energy without entropy =     -237.11024676  energy(sigma->0) =     -237.11024676


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




--------------------------------------- Iteration      1( 549)  ---------------------------------------


    POTLOK:  cpu time      1.5685: real time      1.5798
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     36.8354: real time     37.1505
 BZINTS: Fermi energy:   -5.458097;  120.000000 electrons
         Band energy:-0.158699E+04;  BLOECHL correction:   -0.001635
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      3.0057: real time      3.0239
    MIXING:  cpu time      0.2170: real time      0.2185
    --------------------------------------------
      LOOP:  cpu time     41.6392: real time     41.9854

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3235719E-02  (-0.8582578E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4947897 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.205048     -0.674945 electrons x Angstroem
 Tr[quadrupol]     -1482.331418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143853 eV
 added-field ion interaction         15.699926 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86862E-01    rms(broyden)= 0.86861E-01
  rms(prec ) = 0.10145E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2941
  5.9037  3.8397  3.8397  2.8438  2.8438  2.7276  2.4173  2.4173  1.6008  1.6008
  1.9518  1.9518  1.7032  1.7032  1.0468  1.0468  0.5576  0.5576  1.4876  1.0749
  1.0749  1.1088  1.1088  1.1137  1.0202  0.8505  0.8505  0.2176  0.2176  0.0002
  0.0099  0.0184  0.0976  0.1539  0.3411  0.3411  0.4701  0.4701  0.6240  0.6240
  0.5701  0.5740  0.6733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.89581551
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.05814330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08587386
  PAW double counting   =     10798.67252008   -10823.54690198
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.98526516
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10701104 eV

  energy without entropy =     -237.10701104  energy(sigma->0) =     -237.10701104


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




--------------------------------------- Iteration      1( 550)  ---------------------------------------


    POTLOK:  cpu time      1.9600: real time      1.9875
    SETDIJ:  cpu time      0.0513: real time      0.0515
     EDDAV:  cpu time     36.0718: real time     36.4012
 BZINTS: Fermi energy:   -5.451827;  120.000000 electrons
         Band energy:-0.158559E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      2.9808: real time      2.9997
    MIXING:  cpu time      0.2269: real time      0.2287
    --------------------------------------------
      LOOP:  cpu time     41.2942: real time     41.6720

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3366055E-02  (-0.2633495E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4942129 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.227199     -0.687352 electrons x Angstroem
 Tr[quadrupol]     -1484.559356

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149191 eV
 added-field ion interaction         15.988517 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92143E-01    rms(broyden)= 0.92143E-01
  rms(prec ) = 0.10713E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2923
  6.0060  3.9378  3.9378  3.1710  2.7421  2.7421  2.4183  2.4183  2.0267  1.8864
  1.8864  1.5115  1.5115  1.5835  1.5835  0.5574  0.5574  0.9631  0.9631  1.2694
  1.0689  1.0689  1.0750  1.0750  0.8597  0.8597  1.0036  0.2061  0.2061  0.0007
  0.0088  0.0186  0.0977  0.1539  0.3205  0.3205  0.5060  0.5060  0.6613  0.6613
  0.4855  0.7124  0.6694  0.6409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.17906904
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.73028469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08211483
  PAW double counting   =     10798.02675853   -10822.90291527
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.58747737
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10364498 eV

  energy without entropy =     -237.10364498  energy(sigma->0) =     -237.10364498


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




--------------------------------------- Iteration      1( 551)  ---------------------------------------


    POTLOK:  cpu time      1.5752: real time      1.5842
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     37.3395: real time     37.6441
 BZINTS: Fermi energy:   -5.446882;  120.000000 electrons
         Band energy:-0.158555E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9640: real time      2.9858
    MIXING:  cpu time      0.2101: real time      0.2114
    --------------------------------------------
      LOOP:  cpu time     42.0966: real time     42.4334

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.5204521E-03  (-0.3917640E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4941776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.233316     -0.690778 electrons x Angstroem
 Tr[quadrupol]     -1484.986195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150682 eV
 added-field ion interaction         16.068217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92297E-01    rms(broyden)= 0.92297E-01
  rms(prec ) = 0.10722E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2999
  5.8884  4.4386  3.4945  2.8351  2.2013  2.2013  2.3702  2.3702  2.2951  2.2481
  1.5043  1.5043  1.7330  1.7330  1.0593  1.0593  0.4351  0.4351  1.0721  1.0721
  1.0927  1.0927  0.8688  0.8688  0.9220  0.9220  0.4460  0.4460  0.4976  0.4976
  0.0679  0.0679  0.0002  0.0198  0.1519  0.1519  0.1923  0.7105  0.5152  0.5152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.25727815
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.83979557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.08023659
  PAW double counting   =     10797.74284199   -10822.61922180
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.55459474
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10416543 eV

  energy without entropy =     -237.10416543  energy(sigma->0) =     -237.10416543


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




--------------------------------------- Iteration      1( 552)  ---------------------------------------


    POTLOK:  cpu time      1.5744: real time      1.5834
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.1967: real time     34.4682
 BZINTS: Fermi energy:   -5.448888;  120.000000 electrons
         Band energy:-0.158567E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9785: real time      2.9981
    MIXING:  cpu time      0.2024: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time     38.9602: real time     39.2618

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.8467056E-04  (-0.1356072E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4941974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.239841     -0.694433 electrons x Angstroem
 Tr[quadrupol]     -1485.592749

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152280 eV
 added-field ion interaction         16.153231 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92459E-01    rms(broyden)= 0.92459E-01
  rms(prec ) = 0.10731E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3154
  5.8231  4.2548  3.6089  2.6652  2.6652  2.3552  2.3552  2.3296  2.3296  2.2791
  1.8119  1.8119  1.5364  1.5364  1.3298  1.3298  1.1815  1.1815  1.2402  0.3906
  0.3906  0.9047  0.9047  0.9278  0.8467  0.8467  0.5757  0.5757  0.4757  0.4757
  0.0880  0.0880  0.0003  0.0186  0.2453  0.2453  0.1903  0.6413  0.6413  0.3588
  0.4744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.34069302
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.80634262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07779155
  PAW double counting   =     10797.39126570   -10822.26728837
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.66945934
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.10425011 eV

  energy without entropy =     -237.10425011  energy(sigma->0) =     -237.10425011


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




--------------------------------------- Iteration      1( 553)  ---------------------------------------


    POTLOK:  cpu time      1.5799: real time      1.5893
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.6570: real time     34.9329
 BZINTS: Fermi energy:   -5.428098;  120.000000 electrons
         Band energy:-0.158574E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      2.9671: real time      2.9859
    MIXING:  cpu time      0.2107: real time      0.2119
    --------------------------------------------
      LOOP:  cpu time     39.4227: real time     39.7281

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8830794E-02  (-0.2003704E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4938190 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.262558     -0.707156 electrons x Angstroem
 Tr[quadrupol]     -1486.293209

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157912 eV
 added-field ion interaction         16.449189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92869E-01    rms(broyden)= 0.92869E-01
  rms(prec ) = 0.10771E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3342
  5.6139  4.4049  3.5946  2.7859  2.6398  2.6398  2.5415  2.5415  2.2707  1.9450
  1.9450  1.3951  1.3951  1.8800  1.4761  1.4761  1.0958  1.0958  1.3910  0.3864
  0.3864  1.1817  1.1817  0.9356  0.8977  0.8977  0.3585  0.3585  0.0013  0.0154
  0.0387  0.0546  0.6898  0.6898  0.1907  0.4141  0.4141  0.6929  0.6929  0.4199
  0.4799  0.5291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.63102051
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.03360844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07469957
  PAW double counting   =     10797.11938085   -10821.99444627
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.73921707
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11308090 eV

  energy without entropy =     -237.11308090  energy(sigma->0) =     -237.11308090


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




--------------------------------------- Iteration      1( 554)  ---------------------------------------


    POTLOK:  cpu time      1.5805: real time      1.5897
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     38.2140: real time     38.5234
 BZINTS: Fermi energy:   -5.419239;  120.000000 electrons
         Band energy:-0.158587E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9961: real time      3.0158
    MIXING:  cpu time      0.2177: real time      0.2194
    --------------------------------------------
      LOOP:  cpu time     43.0160: real time     43.3562

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.3809668E-02  (-0.7852336E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4937650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.269759     -0.711190 electrons x Angstroem
 Tr[quadrupol]     -1486.440415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159718 eV
 added-field ion interaction         16.543016 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93036E-01    rms(broyden)= 0.93036E-01
  rms(prec ) = 0.10792E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3331
  5.6943  4.6348  3.5397  2.7825  2.7825  2.6636  2.4595  2.4595  2.3488  2.0514
  2.0514  1.3969  1.3969  1.8806  0.5692  1.1163  1.1163  1.3543  1.3543  1.2848
  1.2848  1.3681  0.4581  0.4581  0.9426  0.8858  0.8858  0.5180  0.5180  0.6734
  0.6734  0.7161  0.7161  0.0495  0.4080  0.4080  0.0017  0.0161  0.1456  0.1456
  0.4800  0.4049  0.2266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.72304035
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.99978241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07354978
  PAW double counting   =     10797.09475375   -10821.96925506
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.86828691
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11689057 eV

  energy without entropy =     -237.11689057  energy(sigma->0) =     -237.11689057


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




--------------------------------------- Iteration      1( 555)  ---------------------------------------


    POTLOK:  cpu time      1.5834: real time      1.5923
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     33.5333: real time     33.8071
 BZINTS: Fermi energy:   -5.421796;  120.000000 electrons
         Band energy:-0.158581E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      2.9649: real time      2.9831
    MIXING:  cpu time      0.2293: real time      0.2308
    --------------------------------------------
      LOOP:  cpu time     38.3190: real time     38.6215

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.1990741E-02  (-0.1563636E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4938414 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.268013     -0.710212 electrons x Angstroem
 Tr[quadrupol]     -1486.507299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159279 eV
 added-field ion interaction         16.520260 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93027E-01    rms(broyden)= 0.93027E-01
  rms(prec ) = 0.10788E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3333
  5.6988  4.6577  3.5551  2.8108  2.8108  2.7992  2.4534  2.4534  1.5978  1.5978
  2.2451  2.0539  2.0539  1.9318  1.4748  1.4748  1.1170  1.1170  1.2509  1.2509
  1.3232  0.4264  0.4264  0.6328  0.6328  1.0206  0.8866  0.8866  0.0005  0.0506
  0.0506  0.0198  0.5258  0.5258  0.6601  0.6601  0.7458  0.6934  0.4336  0.4336
  0.4405  0.3624  0.1866  0.2362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.70072375
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.03779437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07357144
  PAW double counting   =     10797.05929593   -10821.93391236
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.80587416
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.11489983 eV

  energy without entropy =     -237.11489983  energy(sigma->0) =     -237.11489983


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




--------------------------------------- Iteration      1( 556)  ---------------------------------------


    POTLOK:  cpu time      1.5798: real time      1.5891
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     34.4010: real time     34.7010
 BZINTS: Fermi energy:   -5.408055;  120.000000 electrons
         Band energy:-0.158652E+04;  BLOECHL correction:   -0.001538
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      3.0358: real time      3.0567
    MIXING:  cpu time      0.2086: real time      0.2099
    --------------------------------------------
      LOOP:  cpu time     39.2386: real time     39.5703

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1371237E-01  (-0.2698988E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4799650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.271736     -0.712297 electrons x Angstroem
 Tr[quadrupol]     -1485.807306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160216 eV
 added-field ion interaction         16.568775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17351E+00    rms(broyden)= 0.17351E+00
  rms(prec ) = 0.21525E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3426
  5.5632  4.1346  3.0154  3.0154  2.1766  2.1766  2.6691  2.6691  2.5074  1.9757
  1.9757  1.5033  1.5033  1.8374  1.6449  1.6449  1.5284  1.3274  1.3274  0.6005
  0.6005  0.9500  0.9500  0.7038  0.7038  0.7397  0.7397  0.6533  0.4469  0.4469
  0.4835  0.3261  0.3261  0.0385  0.3390  0.0021  0.0182  0.1445  0.1445  0.1500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.74830160
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.38421506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07424532
  PAW double counting   =     10797.02700571   -10821.89997011
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.52306960
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12861220 eV

  energy without entropy =     -237.12861220  energy(sigma->0) =     -237.12861220


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




--------------------------------------- Iteration      1( 557)  ---------------------------------------


    POTLOK:  cpu time      1.5812: real time      1.5899
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     33.9486: real time     34.2889
 BZINTS: Fermi energy:   -5.406058;  120.000000 electrons
         Band energy:-0.158646E+04;  BLOECHL correction:   -0.001472
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      3.0171: real time      3.0372
    MIXING:  cpu time      0.2025: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time     38.7623: real time     39.1324

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3670119E-02  (-0.2326183E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4798334 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.272050     -0.712473 electrons x Angstroem
 Tr[quadrupol]     -1485.738220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160295 eV
 added-field ion interaction         16.572864 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17348E+00    rms(broyden)= 0.17348E+00
  rms(prec ) = 0.21536E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3230
  5.5629  4.1531  3.2473  2.1601  2.1601  2.8313  2.6727  2.6727  2.3675  2.1181
  2.1181  1.4210  1.4210  1.6670  1.6670  1.8303  1.5964  1.2398  1.2398  0.7550
  0.7550  0.9920  0.9920  0.6447  0.6447  0.1539  0.1539  0.3640  0.3640  0.1112
  0.1112  0.0008  0.0206  0.1493  0.3828  0.3828  0.6900  0.6900  0.4880  0.6262
  0.6262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.75231171
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.45749697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07572926
  PAW double counting   =     10797.46543411   -10822.33829895
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.45905143
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13228232 eV

  energy without entropy =     -237.13228232  energy(sigma->0) =     -237.13228232


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




--------------------------------------- Iteration      1( 558)  ---------------------------------------


    POTLOK:  cpu time      1.5800: real time      1.5892
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     36.4781: real time     36.7994
 BZINTS: Fermi energy:   -5.399673;  120.000000 electrons
         Band energy:-0.158648E+04;  BLOECHL correction:   -0.001261
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      3.0413: real time      3.0652
    MIXING:  cpu time      0.2122: real time      0.2143
    --------------------------------------------
      LOOP:  cpu time     41.3246: real time     41.6811

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.7412745E-02  (-0.1300824E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4795088 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.278554     -0.716116 electrons x Angstroem
 Tr[quadrupol]     -1485.988175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161938 eV
 added-field ion interaction         16.657596 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17448E+00    rms(broyden)= 0.17448E+00
  rms(prec ) = 0.21663E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3561
  5.5267  4.4839  3.3226  2.1787  2.1787  2.6763  2.6955  2.6955  2.6170  2.6170
  1.8931  1.8931  1.8379  1.8379  1.7420  1.5954  1.2410  1.2410  1.0808  1.0808
  1.0752  1.0752  0.2803  0.2803  0.6576  0.6576  0.7424  0.7424  0.3834  0.3834
  0.0225  0.0016  0.0143  0.1425  0.1425  0.3530  0.3530  0.4936  0.7628  0.6607
  0.6607  0.6360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.83540005
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.53070402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07495146
  PAW double counting   =     10797.44482157   -10822.31732712
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.47592695
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13969506 eV

  energy without entropy =     -237.13969506  energy(sigma->0) =     -237.13969506


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




--------------------------------------- Iteration      1( 559)  ---------------------------------------


    POTLOK:  cpu time      1.5765: real time      1.5868
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.9077: real time     35.1809
 BZINTS: Fermi energy:   -5.390946;  120.000000 electrons
         Band energy:-0.158690E+04;  BLOECHL correction:   -0.000560
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0147: real time      3.0335
    MIXING:  cpu time      0.2186: real time      0.2203
    --------------------------------------------
      LOOP:  cpu time     39.7304: real time     40.0345

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1846380E-01  (-0.6164063E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4657234 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.281931     -0.718008 electrons x Angstroem
 Tr[quadrupol]     -1485.794946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162795 eV
 added-field ion interaction         16.701600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28318E+00    rms(broyden)= 0.28318E+00
  rms(prec ) = 0.34916E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3254
  5.6758  4.6909  3.5140  2.6392  2.6392  2.4383  2.4383  2.4299  2.4299  2.0013
  2.0013  1.8671  1.8437  1.8437  0.6018  1.5553  1.5553  1.2324  1.2324  1.0198
  1.0198  1.0918  0.4401  0.4401  0.1572  0.1572  0.6512  0.6512  0.7338  0.7338
  0.0015  0.0126  0.0126  0.1587  0.1587  0.8134  0.8134  0.6593  0.6593  0.4121
  0.4121  0.4449  0.7086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.87854788
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.16779781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07400499
  PAW double counting   =     10797.40493483   -10822.27661142
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.90032728
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15815886 eV

  energy without entropy =     -237.15815886  energy(sigma->0) =     -237.15815886


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




--------------------------------------- Iteration      1( 560)  ---------------------------------------


    POTLOK:  cpu time      1.5780: real time      1.5867
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     34.2207: real time     34.5132
 BZINTS: Fermi energy:   -5.392195;  120.000000 electrons
         Band energy:-0.158689E+04;  BLOECHL correction:   -0.000648
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      3.0353: real time      3.0601
    MIXING:  cpu time      0.2256: real time      0.2273
    --------------------------------------------
      LOOP:  cpu time     39.0731: real time     39.4010

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.2550841E-02  (-0.6193867E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4658877 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.280349     -0.717121 electrons x Angstroem
 Tr[quadrupol]     -1485.736895

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162393 eV
 added-field ion interaction         16.680978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28207E+00    rms(broyden)= 0.28207E+00
  rms(prec ) = 0.34781E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3012
  5.6512  4.6671  3.3863  2.3444  2.3444  2.7501  2.4590  2.4590  2.1522  2.1522
  2.3698  2.1114  1.8918  1.8918  1.3468  1.3468  1.5349  1.5349  0.9721  0.9721
  0.4505  1.0698  0.2184  0.2184  0.6793  0.6793  0.4061  0.4061  0.0150  0.0150
  0.0064  0.0665  0.1595  0.1595  0.6654  0.6654  0.6645  0.6645  0.8569  0.8099
  0.7215  0.3765  0.4708  0.4708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.85832749
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.15082235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07420015
  PAW double counting   =     10797.36705054   -10822.23877324
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.89468056
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15560802 eV

  energy without entropy =     -237.15560802  energy(sigma->0) =     -237.15560802


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




--------------------------------------- Iteration      1( 561)  ---------------------------------------


    POTLOK:  cpu time      1.5764: real time      1.5879
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     29.5839: real time     29.8171
 BZINTS: Fermi energy:   -5.392205;  120.000000 electrons
         Band energy:-0.158689E+04;  BLOECHL correction:   -0.000648
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0202: real time      3.0400
    MIXING:  cpu time      0.2089: real time      0.2107
    --------------------------------------------
      LOOP:  cpu time     34.4025: real time     34.6688

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.3189043E-04  (-0.1004593E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4658841 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.280323     -0.717107 electrons x Angstroem
 Tr[quadrupol]     -1485.735251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162387 eV
 added-field ion interaction         16.680642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28207E+00    rms(broyden)= 0.28207E+00
  rms(prec ) = 0.34781E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2583
  5.6573  4.8043  3.3178  2.8101  2.8101  2.7835  2.1824  2.1824  1.6894  1.6894
  2.0558  1.8695  1.8695  1.2754  1.2754  1.2618  1.2618  0.3400  0.3883  0.3883
  0.6954  0.6954  0.7299  0.7299  0.8305  0.8305  0.4117  0.4117  0.6065  0.5578
  0.5578  0.4720  0.4720  0.1424  0.1411  0.0781  0.0254  0.0192  0.0056  0.0056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.85799784
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.15044813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07422121
  PAW double counting   =     10797.36711724   -10822.23883937
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.89471487
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15557613 eV

  energy without entropy =     -237.15557613  energy(sigma->0) =     -237.15557613


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




--------------------------------------- Iteration      1( 562)  ---------------------------------------


    POTLOK:  cpu time      1.5796: real time      1.5888
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.0282: real time     34.2905
 BZINTS: Fermi energy:   -5.399155;  120.000000 electrons
         Band energy:-0.158741E+04;  BLOECHL correction:   -0.000719
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      3.0365: real time      3.0554
    MIXING:  cpu time      0.2010: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time     38.8584: real time     39.1501

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.8295303E-02  (-0.2955816E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4662838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.269361     -0.710967 electrons x Angstroem
 Tr[quadrupol]     -1485.027218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159618 eV
 added-field ion interaction         16.537822 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28318E+00    rms(broyden)= 0.28318E+00
  rms(prec ) = 0.34867E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2639
  5.6694  4.8653  3.1893  2.8824  2.8824  2.7972  1.9815  1.9815  2.1004  2.1004
  1.9807  1.8256  1.8256  1.3007  1.3007  1.2657  1.2657  0.4467  0.6632  0.6632
  0.8662  0.8662  0.7294  0.7294  0.7771  0.7771  0.3143  0.3143  0.5305  0.5305
  0.1872  0.6301  0.5072  0.5072  0.2795  0.1366  0.0804  0.0169  0.0162  0.0162
  0.0209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.71794668
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.48871932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07531714
  PAW double counting   =     10797.39419558   -10822.26594072
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.40917014
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14728083 eV

  energy without entropy =     -237.14728083  energy(sigma->0) =     -237.14728083


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




--------------------------------------- Iteration      1( 563)  ---------------------------------------


    POTLOK:  cpu time      1.5784: real time      1.5873
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     35.5783: real time     35.8591
 BZINTS: Fermi energy:   -5.413373;  120.000000 electrons
         Band energy:-0.158771E+04;  BLOECHL correction:   -0.002392
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      3.0322: real time      3.0540
    MIXING:  cpu time      0.2105: real time      0.2124
    --------------------------------------------
      LOOP:  cpu time     40.4127: real time     40.7261

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1652698E-01  (-0.6926789E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4810303 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251842     -0.701154 electrons x Angstroem
 Tr[quadrupol]     -1484.359675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155242 eV
 added-field ion interaction         16.309578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16931E+00    rms(broyden)= 0.16930E+00
  rms(prec ) = 0.20975E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2716
  5.5545  5.5545  3.1896  2.9296  2.9296  2.6705  2.6705  1.8688  1.8688  1.4923
  1.4923  1.9999  1.8368  1.6456  1.6456  0.6190  1.3002  1.3002  0.9949  0.9949
  0.6939  0.6939  0.4945  0.4945  0.7712  0.7712  0.7712  0.7712  0.6398  0.6398
  0.5041  0.5041  0.1723  0.1723  0.1076  0.0347  0.0347  0.0072  0.0217  0.0845
  0.2023  0.2632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.49407823
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.94783384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07565687
  PAW double counting   =     10797.15569092   -10822.02710630
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.71032969
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13075385 eV

  energy without entropy =     -237.13075385  energy(sigma->0) =     -237.13075385


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




--------------------------------------- Iteration      1( 564)  ---------------------------------------


    POTLOK:  cpu time      1.5768: real time      1.5871
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     35.1526: real time     35.4533
 BZINTS: Fermi energy:   -5.398219;  120.000000 electrons
         Band energy:-0.158746E+04;  BLOECHL correction:   -0.003776
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      3.0133: real time      3.0318
    MIXING:  cpu time      0.2179: real time      0.2192
    --------------------------------------------
      LOOP:  cpu time     39.9744: real time     40.3052

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.5517046E-01  (-0.1584663E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4549641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.283051     -0.718634 electrons x Angstroem
 Tr[quadrupol]     -1485.606392

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163079 eV
 added-field ion interaction         16.716180 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43376E+00    rms(broyden)= 0.43376E+00
  rms(prec ) = 0.52859E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2469
  5.6472  5.6472  3.1929  2.9588  2.9588  2.6642  2.6642  1.7597  1.7597  1.6379
  1.6379  1.8993  1.8993  1.7261  1.7261  1.2861  1.2861  0.2755  0.2755  0.9548
  0.9548  0.6921  0.6921  0.5039  0.5039  0.6578  0.6578  0.6935  0.6935  0.7642
  0.7642  0.5076  0.5076  0.2273  0.2273  0.1006  0.2728  0.2266  0.0124  0.0031
  0.0189  0.0381  0.0381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.89284337
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.64968240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07450389
  PAW double counting   =     10798.03703570   -10822.90790443
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.46181040
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.18592432 eV

  energy without entropy =     -237.18592432  energy(sigma->0) =     -237.18592432


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




--------------------------------------- Iteration      1( 565)  ---------------------------------------


    POTLOK:  cpu time      1.5802: real time      1.5893
    SETDIJ:  cpu time      0.2383: real time      0.2396
     EDDAV:  cpu time     35.6087: real time     35.8974
 BZINTS: Fermi energy:   -5.405822;  120.000000 electrons
         Band energy:-0.158764E+04;  BLOECHL correction:   -0.007261
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0120: real time      3.0305
    MIXING:  cpu time      0.2297: real time      0.2311
    --------------------------------------------
      LOOP:  cpu time     40.6775: real time     40.9965

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.4741207E-01  ( 0.6861196E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4538846 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.291846     -0.723561 electrons x Angstroem
 Tr[quadrupol]     -1485.356282

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165323 eV
 added-field ion interaction         16.830769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49746E+00    rms(broyden)= 0.49745E+00
  rms(prec ) = 0.60240E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2534
  5.9458  5.7079  3.2105  3.2105  3.0150  3.0150  2.7562  1.5124  1.5124  2.0400
  1.8470  1.8470  1.7219  1.7219  1.3959  1.3959  0.9501  0.9501  0.9887  0.9887
  0.5892  0.5892  0.8988  0.8988  0.8293  0.6993  0.6993  0.3327  0.6822  0.5363
  0.5363  0.5294  0.2160  0.2160  0.2615  0.2615  0.2770  0.2069  0.0350  0.0402
  0.0402  0.0192  0.0182  0.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.00518843
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.63155197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07555757
  PAW double counting   =     10798.28980448   -10823.16045130
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.64097355
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.23333638 eV

  energy without entropy =     -237.23333638  energy(sigma->0) =     -237.23333638


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




--------------------------------------- Iteration      1( 566)  ---------------------------------------


    POTLOK:  cpu time      1.5814: real time      1.5900
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     36.7168: real time     37.0128
 BZINTS: Fermi energy:   -5.396106;  120.000000 electrons
         Band energy:-0.158884E+04;  BLOECHL correction:   -0.005732
       DOS:  cpu time      0.0084: real time      0.0086
    CHARGE:  cpu time      3.0225: real time      3.0451
    MIXING:  cpu time      0.2091: real time      0.2106
    --------------------------------------------
      LOOP:  cpu time     41.5427: real time     41.8716

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9064669E-01  (-0.1654174E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4379399 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.315159     -0.736619 electrons x Angstroem
 Tr[quadrupol]     -1486.429280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171344 eV
 added-field ion interaction         17.134510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73463E+00    rms(broyden)= 0.73463E+00
  rms(prec ) = 0.86948E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2619
  6.4780  3.8545  3.8545  3.1055  3.1055  2.6957  2.1907  2.1907  2.1142  2.1142
  1.6205  1.6205  1.6642  1.1959  1.1959  1.0596  1.0596  1.1359  0.6559  0.6559
  0.8139  0.7031  0.7031  0.6856  0.6856  0.6591  0.4222  0.4222  0.2206  0.2206
  0.4281  0.3626  0.3626  0.0282  0.0282  0.0661  0.0002  0.0364  0.0364  0.0245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.30290941
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.81852374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06901010
  PAW double counting   =     10797.45316049   -10822.32085325
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.83877603
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.32398307 eV

  energy without entropy =     -237.32398307  energy(sigma->0) =     -237.32398307


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




--------------------------------------- Iteration      1( 567)  ---------------------------------------


    POTLOK:  cpu time      1.5834: real time      1.5919
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.4859: real time     34.7534
 BZINTS: Fermi energy:   -5.400175;  120.000000 electrons
         Band energy:-0.158708E+04;  BLOECHL correction:   -0.006094
       DOS:  cpu time      0.0077: real time      0.0078
    CHARGE:  cpu time      3.0177: real time      3.0359
    MIXING:  cpu time      0.2029: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time     39.3022: real time     39.5977

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.1039316E+00  (-0.1376845E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4510753 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.305412     -0.731159 electrons x Angstroem
 Tr[quadrupol]     -1486.719470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168813 eV
 added-field ion interaction         17.007517 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48184E+00    rms(broyden)= 0.48184E+00
  rms(prec ) = 0.58306E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2430
  6.5658  3.4246  3.4246  3.1516  3.1516  2.8279  2.1038  2.1038  2.2200  2.2200
  1.4754  1.4754  1.6423  1.2327  1.2327  0.8409  0.8409  1.2274  1.2274  1.0504
  0.9302  0.9302  0.2052  0.2052  0.4236  0.4236  0.7005  0.7005  0.5908  0.5908
  0.5285  0.3058  0.3058  0.2773  0.2773  0.0455  0.0455  0.0032  0.0040  0.0162
  0.0162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.17844641
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.35543466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07372724
  PAW double counting   =     10798.29046986   -10823.16102555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.07532471
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.22005147 eV

  energy without entropy =     -237.22005147  energy(sigma->0) =     -237.22005147


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




--------------------------------------- Iteration      1( 568)  ---------------------------------------


    POTLOK:  cpu time      1.5771: real time      1.5876
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     35.5828: real time     35.8916
 BZINTS: Fermi energy:   -5.395375;  120.000000 electrons
         Band energy:-0.158798E+04;  BLOECHL correction:   -0.007637
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      3.0354: real time      3.0539
    MIXING:  cpu time      0.2097: real time      0.2109
    --------------------------------------------
      LOOP:  cpu time     40.4184: real time     40.7573

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8239889E-01  (-0.1400898E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4441664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.309145     -0.733250 electrons x Angstroem
 Tr[quadrupol]     -1486.376211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169780 eV
 added-field ion interaction         17.056147 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69532E+00    rms(broyden)= 0.69532E+00
  rms(prec ) = 0.82776E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2611
  6.5158  4.2767  3.4233  3.4233  2.8983  2.8983  2.1873  2.1873  1.6405  1.6405
  2.1723  2.0599  1.6579  1.4426  1.4426  0.8130  0.8130  1.0200  1.0200  0.9194
  0.9194  1.0200  0.9357  0.4317  0.4317  0.4137  0.4137  0.5457  0.5457  0.6125
  0.5752  0.5752  0.3308  0.3308  0.2524  0.0572  0.0216  0.0360  0.0360  0.0239
  0.0029  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.22611006
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.57680625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07252827
  PAW double counting   =     10798.85433667   -10823.72350693
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.98420213
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.30245036 eV

  energy without entropy =     -237.30245036  energy(sigma->0) =     -237.30245036


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




--------------------------------------- Iteration      1( 569)  ---------------------------------------


    POTLOK:  cpu time      1.5765: real time      1.5854
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     34.6984: real time     34.9781
 BZINTS: Fermi energy:   -5.397694;  120.000000 electrons
         Band energy:-0.158682E+04;  BLOECHL correction:   -0.002060
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      3.0152: real time      3.0412
    MIXING:  cpu time      0.2204: real time      0.2216
    --------------------------------------------
      LOOP:  cpu time     39.5233: real time     39.8391

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1657485E+00  (-0.5600851E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4835340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.276580     -0.715010 electrons x Angstroem
 Tr[quadrupol]     -1486.588193

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161439 eV
 added-field ion interaction         16.631883 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17859E+00    rms(broyden)= 0.17858E+00
  rms(prec ) = 0.21726E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2479
  6.3373  4.4424  3.1882  3.1882  2.8579  2.8579  2.5335  2.5335  2.5213  1.4936
  1.4936  2.0486  1.5063  1.5063  1.6022  0.7440  0.7440  0.9998  0.9998  1.1962
  0.9093  0.9093  0.8803  0.7271  0.7271  0.2631  0.2631  0.4079  0.4079  0.6337
  0.6337  0.5522  0.3854  0.3854  0.3143  0.1718  0.1718  0.0251  0.0251  0.0044
  0.0018  0.0318  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.81018692
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.16131819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07421064
  PAW double counting   =     10798.12225534   -10822.99260073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.81852580
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13670186 eV

  energy without entropy =     -237.13670186  energy(sigma->0) =     -237.13670186


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




--------------------------------------- Iteration      1( 570)  ---------------------------------------


    POTLOK:  cpu time      1.5799: real time      1.5889
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     34.6505: real time     34.9373
 BZINTS: Fermi energy:   -5.380694;  120.000000 electrons
         Band energy:-0.158518E+04;  BLOECHL correction:   -0.000913
       DOS:  cpu time      0.0083: real time      0.0085
    CHARGE:  cpu time      3.0054: real time      3.0241
    MIXING:  cpu time      0.2251: real time      0.2263
    --------------------------------------------
      LOOP:  cpu time     39.4738: real time     39.7897

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5496235E-01  (-0.3066999E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4402268 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.321455     -0.740145 electrons x Angstroem
 Tr[quadrupol]     -1489.664257

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172988 eV
 added-field ion interaction         17.216535 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42918E+00    rms(broyden)= 0.42918E+00
  rms(prec ) = 0.51973E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2569
  6.2876  4.0001  3.2874  3.2329  3.2329  2.7253  2.7253  2.8798  2.8798  2.0465
  1.4745  1.4745  0.8473  0.8473  1.5688  1.5688  1.6161  0.9364  0.9364  0.6775
  0.6775  0.8954  0.8954  0.9641  0.9445  0.2234  0.3795  0.3795  0.6846  0.6846
  0.6760  0.6760  0.5242  0.4347  0.4347  0.2976  0.1042  0.1042  0.0238  0.0238
  0.0113  0.0113  0.0042  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.38328909
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.42770218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07248352
  PAW double counting   =     10799.62533756   -10824.49661569
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.17754645
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.19166421 eV

  energy without entropy =     -237.19166421  energy(sigma->0) =     -237.19166421


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




--------------------------------------- Iteration      1( 571)  ---------------------------------------


    POTLOK:  cpu time      1.5747: real time      1.5828
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     34.8766: real time     35.1570
 BZINTS: Fermi energy:   -5.390725;  120.000000 electrons
         Band energy:-0.158713E+04;  BLOECHL correction:   -0.003507
       DOS:  cpu time      0.0086: real time      0.0088
    CHARGE:  cpu time      2.9995: real time      3.0232
    MIXING:  cpu time      0.2108: real time      0.2121
    --------------------------------------------
      LOOP:  cpu time     39.6746: real time     39.9885

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.1125947E-01  (-0.3540939E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4569634 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.279828     -0.716830 electrons x Angstroem
 Tr[quadrupol]     -1486.147946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162261 eV
 added-field ion interaction         16.674196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43905E+00    rms(broyden)= 0.43905E+00
  rms(prec ) = 0.53068E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2118
  5.6482  5.6482  3.2531  3.2531  2.6125  2.6125  1.5025  1.5025  2.0046  2.0046
  1.8229  1.8229  1.8401  1.0336  1.0336  1.1070  1.0706  1.0706  0.5927  0.5927
  0.6828  0.6828  0.5280  0.5280  0.6617  0.6617  0.5643  0.5643  0.4240  0.4240
  0.1797  0.1797  0.0783  0.0724  0.0724  0.0612  0.0612  0.0147  0.0017  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.85167756
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.93797708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07255946
  PAW double counting   =     10798.65133387   -10823.52021416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.12687433
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.18040474 eV

  energy without entropy =     -237.18040474  energy(sigma->0) =     -237.18040474


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




--------------------------------------- Iteration      1( 572)  ---------------------------------------


    POTLOK:  cpu time      1.5920: real time      1.6010
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     34.3658: real time     34.9028
 BZINTS: Fermi energy:   -5.399880;  120.000000 electrons
         Band energy:-0.158568E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.9776: real time      2.9956
    MIXING:  cpu time      0.2017: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time     39.1452: real time     39.7104

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1610938E+00  (-0.1043654E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4238469 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.400677     -0.784517 electrons x Angstroem
 Tr[quadrupol]     -1497.463869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194351 eV
 added-field ion interaction         18.248671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47583E+00    rms(broyden)= 0.47583E+00
  rms(prec ) = 0.57599E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1783
  5.5470  5.5470  3.2800  3.2800  2.5816  2.5816  2.0801  2.0801  1.3866  1.3866
  1.8415  1.6822  1.6822  1.0792  1.0792  0.5780  0.5780  1.1017  1.1017  1.0632
  0.6897  0.6897  0.5249  0.5249  0.6646  0.6646  0.5839  0.5839  0.4021  0.4021
  0.1663  0.1663  0.2482  0.2482  0.0792  0.0792  0.0140  0.0140  0.0214  0.0024
  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.39406224
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90328.05780964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.04252645
  PAW double counting   =     10795.52358726   -10820.39330689
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.67964790
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34149854 eV

  energy without entropy =     -237.34149854  energy(sigma->0) =     -237.34149854


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




--------------------------------------- Iteration      1( 573)  ---------------------------------------


    POTLOK:  cpu time      1.5893: real time      1.5988
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     33.9741: real time     34.2618
 BZINTS: Fermi energy:   -5.396545;  120.000000 electrons
         Band energy:-0.158558E+04;  BLOECHL correction:   -0.007868
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      3.0285: real time      3.0476
    MIXING:  cpu time      0.2113: real time      0.2129
    --------------------------------------------
      LOOP:  cpu time     38.8159: real time     39.1340

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.1337962E+00  (-0.1956207E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4492964 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.370887     -0.767832 electrons x Angstroem
 Tr[quadrupol]     -1496.901361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186172 eV
 added-field ion interaction         17.860555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30637E+00    rms(broyden)= 0.30637E+00
  rms(prec ) = 0.37564E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1661
  5.4854  5.4854  3.2551  3.2551  2.5644  2.5644  2.3065  1.8285  1.8285  1.8667
  1.8667  1.3054  1.3054  1.3512  1.3512  1.0767  1.0767  0.6427  0.6427  0.3398
  0.8827  0.8065  0.8065  0.6343  0.6343  0.5242  0.5242  0.5767  0.5767  0.3500
  0.3500  0.1190  0.1190  0.2074  0.2074  0.1433  0.0669  0.0165  0.0111  0.0082
  0.0082  0.0035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.01412583
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.64545901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.04200237
  PAW double counting   =     10794.88265095   -10819.75316430
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.57694810
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.20770232 eV

  energy without entropy =     -237.20770232  energy(sigma->0) =     -237.20770232


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




--------------------------------------- Iteration      1( 574)  ---------------------------------------


    POTLOK:  cpu time      1.5910: real time      1.5995
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     33.7585: real time     34.0205
 BZINTS: Fermi energy:   -5.386849;  120.000000 electrons
         Band energy:-0.158473E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      2.9895: real time      3.0085
    MIXING:  cpu time      0.2156: real time      0.2176
    --------------------------------------------
      LOOP:  cpu time     38.5620: real time     38.8536

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1296037E+00  (-0.2163198E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4134090 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.413984     -0.791970 electrons x Angstroem
 Tr[quadrupol]     -1500.594881

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198062 eV
 added-field ion interaction         18.422045 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46582E+00    rms(broyden)= 0.46582E+00
  rms(prec ) = 0.57783E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1321
  5.8410  3.9445  3.9445  3.2215  2.5655  2.5655  2.4786  1.7418  1.7418  1.8130
  1.7708  1.3677  1.3677  1.0994  1.0994  0.6873  0.9936  0.9936  0.9177  0.8647
  0.8647  0.6552  0.6552  0.3243  0.3243  0.3942  0.3942  0.2271  0.6284  0.6284
  0.5302  0.5302  0.3914  0.3914  0.2218  0.2218  0.1563  0.0707  0.0181  0.0153
  0.0153  0.0006  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.56372625
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90329.16879104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.03676542
  PAW double counting   =     10794.55875985   -10819.42840742
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.72844899
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.33730598 eV

  energy without entropy =     -237.33730598  energy(sigma->0) =     -237.33730598


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




--------------------------------------- Iteration      1( 575)  ---------------------------------------


    POTLOK:  cpu time      1.5846: real time      1.5948
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     34.1913: real time     34.4569
 BZINTS: Fermi energy:   -5.390478;  120.000000 electrons
         Band energy:-0.158620E+04;  BLOECHL correction:   -0.005702
       DOS:  cpu time      0.0086: real time      0.0088
    CHARGE:  cpu time      2.9981: real time      3.0167
    MIXING:  cpu time      0.2272: real time      0.2287
    --------------------------------------------
      LOOP:  cpu time     39.0143: real time     39.3104

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.1250040E+00  (-0.8424309E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4378269 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.366059     -0.765127 electrons x Angstroem
 Tr[quadrupol]     -1496.437770

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184863 eV
 added-field ion interaction         17.797653 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41766E+00    rms(broyden)= 0.41766E+00
  rms(prec ) = 0.50363E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1341
  5.4671  5.4671  3.3842  3.2508  2.6237  2.6237  2.3367  1.8183  1.8183  0.9448
  1.7941  1.7941  1.2481  1.2481  1.2975  1.2975  0.8479  0.8479  0.9303  0.9303
  0.9042  0.4250  0.4250  0.3115  0.3115  0.6936  0.6936  0.6427  0.6427  0.2265
  0.5312  0.5312  0.4074  0.4074  0.2372  0.2372  0.1364  0.0573  0.0573  0.0227
  0.0227  0.0019  0.0019  0.0040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.95253271
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.96983936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.04205974
  PAW double counting   =     10795.19324363   -10820.06141686
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.19797180
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.21230199 eV

  energy without entropy =     -237.21230199  energy(sigma->0) =     -237.21230199


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




--------------------------------------- Iteration      1( 576)  ---------------------------------------


    POTLOK:  cpu time      1.5904: real time      1.5994
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.6705: real time     34.9372
 BZINTS: Fermi energy:   -5.398004;  120.000000 electrons
         Band energy:-0.158629E+04;  BLOECHL correction:   -0.004509
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      3.0710: real time      3.0909
    MIXING:  cpu time      0.2087: real time      0.2104
    --------------------------------------------
      LOOP:  cpu time     39.5538: real time     39.8510

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2040382E+00  (-0.2795682E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4037948 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.403495     -0.786095 electrons x Angstroem
 Tr[quadrupol]     -1496.925127

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195134 eV
 added-field ion interaction         18.285386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79876E+00    rms(broyden)= 0.79876E+00
  rms(prec ) = 0.94335E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0858
  4.7221  4.7221  3.5144  2.9576  1.3415  2.4766  2.0547  2.0547  1.8310  1.8310
  1.8058  1.2997  1.2997  1.5328  1.0183  1.0183  0.8801  0.8801  0.7325  0.7325
  0.5629  0.5629  0.6052  0.6052  0.2780  0.2335  0.4158  0.1868  0.1868  0.2227
  0.2227  0.2007  0.2007  0.1518  0.0267  0.0267  0.0213  0.0109  0.0016  0.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.42999466
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90327.56352159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.04221427
  PAW double counting   =     10796.02137107   -10820.88856982
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.28691874
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41634020 eV

  energy without entropy =     -237.41634020  energy(sigma->0) =     -237.41634020


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




--------------------------------------- Iteration      1( 577)  ---------------------------------------


    POTLOK:  cpu time      1.5698: real time      1.5782
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     35.0747: real time     35.3642
 BZINTS: Fermi energy:   -5.377515;  120.000000 electrons
         Band energy:-0.158750E+04;  BLOECHL correction:   -0.011705
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      3.0171: real time      3.0354
    MIXING:  cpu time      0.2041: real time      0.2055
    --------------------------------------------
      LOOP:  cpu time     39.8786: real time     40.1961

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2187143E+00  (-0.4532377E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4141840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.363529     -0.763710 electrons x Angstroem
 Tr[quadrupol]     -1489.569010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184179 eV
 added-field ion interaction         17.764691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91604E+00    rms(broyden)= 0.91604E+00
  rms(prec ) = 0.10804E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0615
  4.4441  4.4441  3.5804  2.9956  1.4281  2.4333  2.0877  2.0877  1.8416  1.8416
  1.8713  1.3004  1.3004  1.5774  1.0511  1.0511  0.8862  0.8862  0.7211  0.7211
  0.5741  0.5741  0.6274  0.6274  0.3182  0.4142  0.2762  0.1949  0.1949  0.1822
  0.1822  0.1905  0.1905  0.1384  0.1384  0.1011  0.0144  0.0144  0.0147  0.0010
  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.92025482
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.08495710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06623210
  PAW double counting   =     10799.54591206   -10824.41009967
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.50148665
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.63505450 eV

  energy without entropy =     -237.63505450  energy(sigma->0) =     -237.63505450


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




--------------------------------------- Iteration      1( 578)  ---------------------------------------


    POTLOK:  cpu time      1.5689: real time      1.5866
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     36.2074: real time     36.5015
 BZINTS: Fermi energy:   -5.379074;  120.000000 electrons
         Band energy:-0.158757E+04;  BLOECHL correction:   -0.011800
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0425: real time      3.0628
    MIXING:  cpu time      0.2090: real time      0.2102
    --------------------------------------------
      LOOP:  cpu time     41.0407: real time     41.3743

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1481174E-02  (-0.2210614E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4149838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.369486     -0.767047 electrons x Angstroem
 Tr[quadrupol]     -1489.859940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185792 eV
 added-field ion interaction         17.842308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90029E+00    rms(broyden)= 0.90029E+00
  rms(prec ) = 0.10627E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0378
  4.0441  3.4148  3.4148  3.1807  2.6993  2.6993  1.3557  1.9181  1.9181  1.8368
  1.8368  1.3383  1.3383  1.6809  1.2106  1.2106  0.8738  0.8738  0.6373  0.6373
  0.6276  0.6276  0.4967  0.4967  0.4699  0.4699  0.2704  0.2704  0.2894  0.2894
  0.3089  0.1397  0.1611  0.1611  0.1826  0.1194  0.0222  0.0222  0.0183  0.0183
  0.0011  0.0040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.99625827
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.08951086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06470443
  PAW double counting   =     10799.24432001   -10824.10815575
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.57324172
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.63653568 eV

  energy without entropy =     -237.63653568  energy(sigma->0) =     -237.63653568


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




--------------------------------------- Iteration      1( 579)  ---------------------------------------


    POTLOK:  cpu time      1.5700: real time      1.5787
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     41.4957: real time     41.8415
 BZINTS: Fermi energy:   -5.379156;  120.000000 electrons
         Band energy:-0.158758E+04;  BLOECHL correction:   -0.011808
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0305: real time      3.0560
    MIXING:  cpu time      0.2240: real time      0.2254
    --------------------------------------------
      LOOP:  cpu time     46.3334: real time     46.7150

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.9526625E-04  (-0.8163748E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4148610 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.369538     -0.767076 electrons x Angstroem
 Tr[quadrupol]     -1489.863419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185806 eV
 added-field ion interaction         17.842976 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90040E+00    rms(broyden)= 0.90040E+00
  rms(prec ) = 0.10628E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0229
  4.0306  3.3676  3.3676  3.0510  2.7021  2.7021  1.4018  2.0960  2.0960  1.8766
  1.8766  1.6325  1.2803  1.2803  1.2195  1.2195  0.8943  0.8943  0.6674  0.6674
  0.6080  0.6080  0.4942  0.4942  0.2938  0.2938  0.4671  0.4671  0.3188  0.3188
  0.3178  0.1616  0.1740  0.1740  0.1677  0.1677  0.0536  0.0536  0.0095  0.0009
  0.0072  0.0072  0.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.99691324
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.08096235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06471359
  PAW double counting   =     10799.23550673   -10824.09932228
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.58256983
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.63663094 eV

  energy without entropy =     -237.63663094  energy(sigma->0) =     -237.63663094


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




--------------------------------------- Iteration      1( 580)  ---------------------------------------


    POTLOK:  cpu time      1.5760: real time      1.5899
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     36.8884: real time     37.1839
 BZINTS: Fermi energy:   -5.380032;  120.000000 electrons
         Band energy:-0.158763E+04;  BLOECHL correction:   -0.011019
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      3.0262: real time      3.0495
    MIXING:  cpu time      0.2259: real time      0.2276
    --------------------------------------------
      LOOP:  cpu time     41.7297: real time     42.0642

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1456003E-01  ( 0.2584563E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4146214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.362340     -0.763044 electrons x Angstroem
 Tr[quadrupol]     -1489.154300

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183858 eV
 added-field ion interaction         17.749195 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90566E+00    rms(broyden)= 0.90566E+00
  rms(prec ) = 0.10678E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0138
  4.1665  3.1911  3.1911  1.8745  2.8847  2.7594  2.7594  2.1236  2.1236  1.8087
  1.5631  1.5631  1.2910  1.2910  1.3008  1.3008  0.8905  0.8905  0.6837  0.6837
  0.6464  0.6464  0.3159  0.2849  0.2849  0.4083  0.4083  0.4835  0.4389  0.4389
  0.3965  0.3965  0.1960  0.1960  0.2026  0.2026  0.1204  0.0852  0.0852  0.0119
  0.0062  0.0047  0.0047  0.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.90508009
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.92663518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06804659
  PAW double counting   =     10799.57230602   -10824.43632407
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.63363430
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.62207091 eV

  energy without entropy =     -237.62207091  energy(sigma->0) =     -237.62207091


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




--------------------------------------- Iteration      1( 581)  ---------------------------------------


    POTLOK:  cpu time      1.5645: real time      1.5759
    SETDIJ:  cpu time      0.0162: real time      0.0163
     EDDAV:  cpu time     34.4210: real time     34.7017
 BZINTS: Fermi energy:   -5.375447;  120.000000 electrons
         Band energy:-0.158679E+04;  BLOECHL correction:   -0.008338
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      3.0177: real time      3.0388
    MIXING:  cpu time      0.2117: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time     39.2394: real time     39.5540

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.3082574E+00  (-0.6529059E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4533161 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.292053     -0.723676 electrons x Angstroem
 Tr[quadrupol]     -1485.490304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165376 eV
 added-field ion interaction         16.833462 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71626E+00    rms(broyden)= 0.71626E+00
  rms(prec ) = 0.84088E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9240
  3.2873  3.0929  3.0929  2.0873  2.4982  2.4982  1.9650  0.9700  0.9700  1.7145
  1.4723  1.4723  1.1766  1.1766  1.1748  1.1748  1.0052  0.6302  0.6302  0.6178
  0.6178  0.4788  0.4788  0.4788  0.4788  0.3119  0.2125  0.2055  0.2055  0.1762
  0.1762  0.1797  0.1155  0.0681  0.0159  0.0189  0.0189  0.0109  0.0018  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.00782919
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.57400776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07968783
  PAW double counting   =     10800.30702757   -10825.17310600
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.79033431
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.31381354 eV

  energy without entropy =     -237.31381354  energy(sigma->0) =     -237.31381354


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




--------------------------------------- Iteration      1( 582)  ---------------------------------------


    POTLOK:  cpu time      1.5730: real time      1.5828
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     35.3176: real time     35.6144
 BZINTS: Fermi energy:   -5.391174;  120.000000 electrons
         Band energy:-0.158584E+04;  BLOECHL correction:   -0.003413
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      3.0329: real time      3.0535
    MIXING:  cpu time      0.2020: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time     40.1386: real time     40.4671

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1090137E+00  (-0.2023628E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4422413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.318953     -0.738743 electrons x Angstroem
 Tr[quadrupol]     -1489.525101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172334 eV
 added-field ion interaction         17.183933 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45973E+00    rms(broyden)= 0.45972E+00
  rms(prec ) = 0.55433E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9136
  3.1357  3.1357  3.2636  1.8922  2.3677  2.1079  2.1079  1.3211  1.8588  1.4365
  1.4365  1.2703  1.2703  1.1650  1.1650  1.0129  0.6725  0.6725  0.6945  0.6945
  0.6281  0.6281  0.5482  0.5482  0.5174  0.2885  0.2878  0.2878  0.1799  0.1799
  0.1628  0.1628  0.1784  0.0391  0.0296  0.0296  0.0294  0.0294  0.0120  0.0084
  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        47.35134250
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90326.74563089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06424543
  PAW double counting   =     10799.12164526   -10823.98912458
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.83636755
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.20479988 eV

  energy without entropy =     -237.20479988  energy(sigma->0) =     -237.20479988


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




--------------------------------------- Iteration      1( 583)  ---------------------------------------


    POTLOK:  cpu time      1.5670: real time      1.5755
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     35.3329: real time     35.6120
 BZINTS: Fermi energy:   -5.413684;  120.000000 electrons
         Band energy:-0.158648E+04;  BLOECHL correction:   -0.003315
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      3.0033: real time      3.0240
    MIXING:  cpu time      0.2116: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time     40.1281: real time     40.4376

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.8140655E-01  (-0.9970995E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4948133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.243154     -0.696288 electrons x Angstroem
 Tr[quadrupol]     -1485.866276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153095 eV
 added-field ion interaction         16.196388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87128E-01    rms(broyden)= 0.87112E-01
  rms(prec ) = 0.10095E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9358
  2.5270  3.1797  3.1797  2.9559  2.4737  2.3161  2.3161  1.7584  1.5994  1.5994
  1.0924  1.0924  1.2821  1.2821  0.7813  0.7813  1.1188  0.9678  0.9678  0.5471
  0.6495  0.6495  0.5177  0.5177  0.5181  0.4567  0.4567  0.2572  0.2670  0.2670
  0.1823  0.1823  0.1863  0.1462  0.0726  0.0726  0.0474  0.0114  0.0117  0.0089
  0.0031  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.38303576
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.06151288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06798103
  PAW double counting   =     10798.81362439   -10823.68021035
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.47540124
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12339334 eV

  energy without entropy =     -237.12339334  energy(sigma->0) =     -237.12339334


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




--------------------------------------- Iteration      1( 584)  ---------------------------------------


    POTLOK:  cpu time      1.5569: real time      1.5656
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.8374: real time     35.1471
 BZINTS: Fermi energy:   -5.406965;  120.000000 electrons
         Band energy:-0.158649E+04;  BLOECHL correction:   -0.003239
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      3.0400: real time      3.0596
    MIXING:  cpu time      0.2190: real time      0.2201
    --------------------------------------------
      LOOP:  cpu time     39.6669: real time     40.0062

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.7192087E-02  (-0.3773668E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4873201 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.230839     -0.689391 electrons x Angstroem
 Tr[quadrupol]     -1484.610720

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150077 eV
 added-field ion interaction         16.035949 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22178E+00    rms(broyden)= 0.22178E+00
  rms(prec ) = 0.25401E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9346
  3.2107  3.2107  2.9944  2.4787  2.2665  2.2665  1.7609  1.7609  1.9106  1.6466
  0.8423  1.2648  1.2648  0.9218  0.9218  1.3293  1.0965  1.0965  1.0773  0.4262
  0.6691  0.6691  0.6883  0.6883  0.5855  0.3506  0.3506  0.4077  0.4077  0.3654
  0.3654  0.1902  0.1902  0.1908  0.1089  0.1089  0.0295  0.0295  0.0139  0.0139
  0.0119  0.0029  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.22561449
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.90124842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07309802
  PAW double counting   =     10798.80165821   -10823.66848146
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.49031621
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13058543 eV

  energy without entropy =     -237.13058543  energy(sigma->0) =     -237.13058543


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




--------------------------------------- Iteration      1( 585)  ---------------------------------------


    POTLOK:  cpu time      1.5613: real time      1.5702
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     35.1175: real time     35.4085
 BZINTS: Fermi energy:   -5.416064;  120.000000 electrons
         Band energy:-0.158621E+04;  BLOECHL correction:   -0.006092
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      3.0220: real time      3.0398
    MIXING:  cpu time      0.2258: real time      0.2276
    --------------------------------------------
      LOOP:  cpu time     39.9403: real time     40.2599

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.6115132E-02  (-0.5020619E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5007799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.229935     -0.688884 electrons x Angstroem
 Tr[quadrupol]     -1484.985731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149857 eV
 added-field ion interaction         16.024161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82525E-01    rms(broyden)= 0.82524E-01
  rms(prec ) = 0.92347E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9456
  3.3195  3.3195  2.7045  2.4852  2.4852  2.3289  2.3289  1.7575  1.7575  1.7113
  1.5931  1.5931  0.8064  0.9859  0.9859  1.1477  1.1477  0.8874  0.8874  0.7344
  0.7344  0.4190  0.7890  0.6114  0.6114  0.3196  0.3196  0.4593  0.4593  0.4045
  0.3254  0.3254  0.1525  0.1525  0.2039  0.1100  0.1100  0.0356  0.0356  0.0217
  0.0217  0.0072  0.0072  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.21404718
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90325.16004959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07198652
  PAW double counting   =     10798.71051338   -10823.57756537
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.21249237
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12447029 eV

  energy without entropy =     -237.12447029  energy(sigma->0) =     -237.12447029


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




--------------------------------------- Iteration      1( 586)  ---------------------------------------


    POTLOK:  cpu time      1.5579: real time      1.5680
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     34.8982: real time     35.1670
 BZINTS: Fermi energy:   -5.409561;  120.000000 electrons
         Band energy:-0.158708E+04;  BLOECHL correction:   -0.002760
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      3.0329: real time      3.0522
    MIXING:  cpu time      0.2059: real time      0.2075
    --------------------------------------------
      LOOP:  cpu time     39.7086: real time     40.0084

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8699902E-02  (-0.3553282E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4879014 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.223540     -0.685303 electrons x Angstroem
 Tr[quadrupol]     -1483.697625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148302 eV
 added-field ion interaction         15.940855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25091E+00    rms(broyden)= 0.25091E+00
  rms(prec ) = 0.28252E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8637
  3.0792  3.0792  2.9689  2.4132  2.4132  1.3837  1.3837  1.2459  1.2459  1.4515
  1.4515  1.2974  1.2974  0.6884  0.6054  0.8762  0.8762  0.4804  0.4804  0.8119
  0.4636  0.4636  0.5703  0.5703  0.5598  0.5598  0.4365  0.4365  0.2447  0.1730
  0.1730  0.1033  0.1033  0.0606  0.0606  0.0168  0.0094  0.0094  0.0055  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.13229557
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.21762032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07274018
  PAW double counting   =     10798.62250301   -10823.48831003
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.08386855
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13317020 eV

  energy without entropy =     -237.13317020  energy(sigma->0) =     -237.13317020


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




--------------------------------------- Iteration      1( 587)  ---------------------------------------


    POTLOK:  cpu time      1.5641: real time      1.5734
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.4470: real time     34.9413
 BZINTS: Fermi energy:   -5.404576;  120.000000 electrons
         Band energy:-0.158678E+04;  BLOECHL correction:   -0.002833
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      3.0224: real time      3.0411
    MIXING:  cpu time      0.2019: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time     39.2485: real time     39.7720

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1487274E-02  (-0.1985713E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4873463 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248622     -0.699351 electrons x Angstroem
 Tr[quadrupol]     -1485.681033

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154445 eV
 added-field ion interaction         16.267634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22076E+00    rms(broyden)= 0.22076E+00
  rms(prec ) = 0.25331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8885
  2.8797  2.8797  2.9589  2.9589  2.3565  1.3199  1.3199  1.5326  1.5326  1.6150
  1.6150  1.4825  1.2000  1.2000  0.6381  0.6381  1.1207  0.8096  0.5752  0.5752
  0.6531  0.6531  0.5572  0.5572  0.5739  0.3191  0.3191  0.3882  0.2629  0.1320
  0.1703  0.1703  0.1526  0.1526  0.0788  0.0220  0.0220  0.0149  0.0149  0.0010
  0.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.45293147
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.84195357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06670175
  PAW double counting   =     10798.35536129   -10823.22151212
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.77527624
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.13465747 eV

  energy without entropy =     -237.13465747  energy(sigma->0) =     -237.13465747


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




--------------------------------------- Iteration      1( 588)  ---------------------------------------


    POTLOK:  cpu time      1.5628: real time      1.5715
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.6820: real time     34.9571
 BZINTS: Fermi energy:   -5.401481;  120.000000 electrons
         Band energy:-0.158727E+04;  BLOECHL correction:   -0.001895
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      3.0495: real time      3.0696
    MIXING:  cpu time      0.2087: real time      0.2099
    --------------------------------------------
      LOOP:  cpu time     39.5165: real time     39.8215

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.9039635E-02  (-0.7635185E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4760447 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248711     -0.699401 electrons x Angstroem
 Tr[quadrupol]     -1485.329435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154467 eV
 added-field ion interaction         16.268784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33705E+00    rms(broyden)= 0.33705E+00
  rms(prec ) = 0.38885E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8973
  3.2521  2.9277  2.9277  2.8437  2.4610  1.3820  1.3820  1.8224  1.7197  1.4271
  1.4271  1.1591  1.1591  1.2439  1.2439  0.6649  0.6649  0.5813  0.5813  0.7472
  0.7472  0.6400  0.6400  0.5557  0.5557  0.5286  0.5286  0.3890  0.2821  0.2821
  0.1766  0.1766  0.1393  0.1326  0.1326  0.0912  0.0206  0.0163  0.0163  0.0081
  0.0081  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.45406012
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.35464279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06634204
  PAW double counting   =     10798.51826500   -10823.38416393
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.27264749
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14369710 eV

  energy without entropy =     -237.14369710  energy(sigma->0) =     -237.14369710


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




--------------------------------------- Iteration      1( 589)  ---------------------------------------


    POTLOK:  cpu time      1.5661: real time      1.5757
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     34.8804: real time     35.1825
 BZINTS: Fermi energy:   -5.402011;  120.000000 electrons
         Band energy:-0.158722E+04;  BLOECHL correction:   -0.002309
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      3.0216: real time      3.0400
    MIXING:  cpu time      0.2172: real time      0.2186
    --------------------------------------------
      LOOP:  cpu time     39.6988: real time     40.0303

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1966196E-02  (-0.3601381E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4793728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250723     -0.700528 electrons x Angstroem
 Tr[quadrupol]     -1485.416259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154965 eV
 added-field ion interaction         16.295004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30327E+00    rms(broyden)= 0.30327E+00
  rms(prec ) = 0.34940E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9109
  3.1356  3.1356  3.0891  3.0891  2.8693  1.9293  0.8857  1.1792  1.1792  1.6408
  1.4900  1.4900  1.2399  1.2399  0.9371  0.9371  1.0342  1.0342  0.4220  0.6409
  0.6409  0.6779  0.6779  0.6329  0.6329  0.5219  0.5219  0.2519  0.2519  0.3821
  0.2518  0.2518  0.2260  0.2260  0.1183  0.1183  0.0710  0.0710  0.0158  0.0158
  0.0013  0.0085  0.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.47978152
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.43052234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06573009
  PAW double counting   =     10798.54778206   -10823.41396876
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.21962343
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14173091 eV

  energy without entropy =     -237.14173091  energy(sigma->0) =     -237.14173091


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




--------------------------------------- Iteration      1( 590)  ---------------------------------------


    POTLOK:  cpu time      1.5617: real time      1.5705
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     36.2657: real time     36.5561
 BZINTS: Fermi energy:   -5.401421;  120.000000 electrons
         Band energy:-0.158737E+04;  BLOECHL correction:   -0.001307
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      3.0313: real time      3.0506
    MIXING:  cpu time      0.2234: real time      0.2252
    --------------------------------------------
      LOOP:  cpu time     41.0955: real time     41.4159

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3424916E-02  (-0.2086122E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4740359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.251659     -0.701052 electrons x Angstroem
 Tr[quadrupol]     -1485.310840

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155197 eV
 added-field ion interaction         16.307203 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35002E+00    rms(broyden)= 0.35002E+00
  rms(prec ) = 0.40536E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9173
  3.3630  3.3630  2.9583  2.9583  2.7495  1.9271  1.7183  1.7183  1.6165  0.8433
  1.0200  1.0200  1.1789  1.1789  1.2650  1.2650  0.9967  0.9967  0.4856  0.6053
  0.6053  0.5773  0.5773  0.7575  0.6206  0.6206  0.6425  0.6425  0.2884  0.2884
  0.3389  0.2436  0.2436  0.1825  0.1825  0.0765  0.0856  0.0577  0.0577  0.0182
  0.0121  0.0121  0.0016  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.49174816
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.29575276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06557631
  PAW double counting   =     10798.72424081   -10823.59065341
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.36940488
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14515582 eV

  energy without entropy =     -237.14515582  energy(sigma->0) =     -237.14515582


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




--------------------------------------- Iteration      1( 591)  ---------------------------------------


    POTLOK:  cpu time      1.5626: real time      1.5710
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     32.4810: real time     32.7311
 BZINTS: Fermi energy:   -5.403856;  120.000000 electrons
         Band energy:-0.158744E+04;  BLOECHL correction:   -0.002379
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      3.0215: real time      3.0397
    MIXING:  cpu time      0.2088: real time      0.2099
    --------------------------------------------
      LOOP:  cpu time     37.2880: real time     37.5658

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.3872737E-02  (-0.9999866E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4824038 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.252590     -0.701574 electrons x Angstroem
 Tr[quadrupol]     -1485.447748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155428 eV
 added-field ion interaction         16.319327 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27859E+00    rms(broyden)= 0.27859E+00
  rms(prec ) = 0.31958E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9023
  3.3596  3.3596  2.8447  2.8447  2.3588  1.7905  1.7905  1.8385  1.4134  1.4134
  1.2661  1.2661  1.1021  1.1021  0.8148  0.8148  0.8166  0.8166  0.3572  0.5175
  0.5175  0.5537  0.5537  0.3543  0.3543  0.2343  0.3595  0.3595  0.2258  0.2258
  0.0844  0.0844  0.0828  0.0828  0.0808  0.0189  0.0189  0.0018  0.0070  0.0030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.50364209
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.23135000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06478281
  PAW double counting   =     10798.72594955   -10823.59243895
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.44095854
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.14128309 eV

  energy without entropy =     -237.14128309  energy(sigma->0) =     -237.14128309


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




--------------------------------------- Iteration      1( 592)  ---------------------------------------


    POTLOK:  cpu time      1.5667: real time      1.5755
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     34.0811: real time     34.3704
 BZINTS: Fermi energy:   -5.395058;  120.000000 electrons
         Band energy:-0.158757E+04;  BLOECHL correction:   -0.000727
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      3.0132: real time      3.0361
    MIXING:  cpu time      0.2030: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time     38.8774: real time     39.1998

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2430671E-01  (-0.3797208E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4640269 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.269858     -0.711245 electrons x Angstroem
 Tr[quadrupol]     -1485.953991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159743 eV
 added-field ion interaction         16.544304 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40512E+00    rms(broyden)= 0.40512E+00
  rms(prec ) = 0.47821E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9029
  3.3782  3.3782  2.8072  2.8072  2.4608  1.8509  1.8509  1.8265  1.4540  1.4540
  1.2705  1.2705  1.0760  0.8012  0.8012  0.8605  0.8605  0.7769  0.7769  0.5920
  0.5920  0.6023  0.6023  0.3677  0.3536  0.3536  0.3528  0.3528  0.2463  0.2463
  0.1734  0.0922  0.0922  0.0781  0.0653  0.0359  0.0359  0.0098  0.0098  0.0033
  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.72430350
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.34255588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06203572
  PAW double counting   =     10798.58333697   -10823.44964080
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.57215927
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.16558979 eV

  energy without entropy =     -237.16558979  energy(sigma->0) =     -237.16558979


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




--------------------------------------- Iteration      1( 593)  ---------------------------------------


    POTLOK:  cpu time      1.5642: real time      1.5751
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     33.5774: real time     33.8471
 BZINTS: Fermi energy:   -5.397430;  120.000000 electrons
         Band energy:-0.158783E+04;  BLOECHL correction:   -0.000752
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      3.0157: real time      3.0352
    MIXING:  cpu time      0.2086: real time      0.2098
    --------------------------------------------
      LOOP:  cpu time     38.3788: real time     38.6802

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.8955906E-02  (-0.3188274E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4718742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.263987     -0.707957 electrons x Angstroem
 Tr[quadrupol]     -1485.561558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158269 eV
 added-field ion interaction         16.467814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34962E+00    rms(broyden)= 0.34962E+00
  rms(prec ) = 0.40856E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9171
  3.3677  3.3677  2.8051  2.8051  2.4912  1.8077  1.8077  1.8071  1.5547  1.5547
  1.4231  1.4231  1.1091  1.0483  1.0483  0.9845  0.8185  0.8185  0.3630  0.7000
  0.7000  0.4975  0.4975  0.3625  0.3625  0.5453  0.5453  0.2219  0.3701  0.3701
  0.2916  0.2916  0.0889  0.0889  0.0517  0.0329  0.0329  0.0293  0.0230  0.0053
  0.0053  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.64928739
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.00607720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06236227
  PAW double counting   =     10798.36858005   -10823.23473574
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.82514061
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15663389 eV

  energy without entropy =     -237.15663389  energy(sigma->0) =     -237.15663389


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




--------------------------------------- Iteration      1( 594)  ---------------------------------------


    POTLOK:  cpu time      1.5652: real time      1.5749
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     34.6160: real time     34.9956
 BZINTS: Fermi energy:   -5.398706;  120.000000 electrons
         Band energy:-0.158779E+04;  BLOECHL correction:   -0.000695
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      3.0348: real time      3.0590
    MIXING:  cpu time      0.2159: real time      0.2196
    --------------------------------------------
      LOOP:  cpu time     39.4451: real time     39.8624

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.2340054E-02  (-0.8690145E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4714398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.263350     -0.707600 electrons x Angstroem
 Tr[quadrupol]     -1485.413339

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158110 eV
 added-field ion interaction         16.459515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33863E+00    rms(broyden)= 0.33863E+00
  rms(prec ) = 0.39820E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9240
  3.0509  3.0509  2.8362  2.8362  2.2202  2.2202  1.8265  1.8265  2.1985  1.4774
  1.4774  1.4643  1.1405  1.1405  1.1129  1.1129  0.8546  0.8546  0.3987  0.3987
  0.7192  0.7192  0.4942  0.4942  0.3101  0.3101  0.6012  0.4890  0.4890  0.2826
  0.2826  0.3310  0.3310  0.0832  0.0832  0.0589  0.0589  0.0453  0.0177  0.0151
  0.0151  0.0038  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.64114824
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.03388337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06302544
  PAW double counting   =     10798.42337664   -10823.28994780
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.78710294
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15429383 eV

  energy without entropy =     -237.15429383  energy(sigma->0) =     -237.15429383


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




--------------------------------------- Iteration      1( 595)  ---------------------------------------


    POTLOK:  cpu time      1.5637: real time      1.5846
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time     31.8130: real time     32.0625
 BZINTS: Fermi energy:   -5.400955;  120.000000 electrons
         Band energy:-0.158793E+04;  BLOECHL correction:   -0.000778
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      3.0230: real time      3.0416
    MIXING:  cpu time      0.2254: real time      0.2266
    --------------------------------------------
      LOOP:  cpu time     36.6383: real time     36.9286

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.1183586E-02  (-0.4662998E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4720811 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.257208     -0.704160 electrons x Angstroem
 Tr[quadrupol]     -1484.784534

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156576 eV
 added-field ion interaction         16.379486 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34908E+00    rms(broyden)= 0.34908E+00
  rms(prec ) = 0.40754E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9399
  3.2182  3.2182  3.0466  3.0466  2.2129  1.6188  1.6188  1.8935  1.8935  1.6361
  1.6361  1.7231  1.3632  1.3632  1.2251  1.0802  0.9146  0.9146  0.7382  0.7382
  0.5478  0.5478  0.7010  0.7010  0.3172  0.4174  0.4174  0.5184  0.4778  0.4778
  0.2859  0.1202  0.1202  0.1233  0.1166  0.1166  0.0798  0.0555  0.0555  0.0192
  0.0155  0.0155  0.0061  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.56265262
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.80959970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06475482
  PAW double counting   =     10798.48213551   -10823.34881652
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.93332692
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15311025 eV

  energy without entropy =     -237.15311025  energy(sigma->0) =     -237.15311025


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




--------------------------------------- Iteration      1( 596)  ---------------------------------------


    POTLOK:  cpu time      1.5674: real time      1.5761
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time     32.0377: real time     32.2947
 BZINTS: Fermi energy:   -5.399848;  120.000000 electrons
         Band energy:-0.158803E+04;  BLOECHL correction:   -0.000747
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      3.0233: real time      3.0413
    MIXING:  cpu time      0.2110: real time      0.2128
    --------------------------------------------
      LOOP:  cpu time     36.8526: real time     37.1382

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.3747162E-02  (-0.3987775E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4718139 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.256316     -0.703661 electrons x Angstroem
 Tr[quadrupol]     -1484.411371

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156354 eV
 added-field ion interaction         16.367873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35175E+00    rms(broyden)= 0.35175E+00
  rms(prec ) = 0.41059E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9314
  3.3289  3.3289  3.1039  1.8048  1.8048  2.2956  2.0240  1.7517  1.7517  1.7300
  1.7300  1.3880  1.3880  1.1731  1.0841  1.0841  0.7387  0.7387  0.6485  0.4692
  0.4692  0.3520  0.5094  0.4376  0.4376  0.3458  0.2724  0.2724  0.1704  0.1704
  0.1563  0.0795  0.0795  0.0269  0.0269  0.0293  0.0293  0.0219  0.0020  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.55126186
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.70691869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06569055
  PAW double counting   =     10798.57576332   -10823.44265853
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.02908586
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.15685741 eV

  energy without entropy =     -237.15685741  energy(sigma->0) =     -237.15685741


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




--------------------------------------- Iteration      1( 597)  ---------------------------------------


    POTLOK:  cpu time      1.5656: real time      1.5743
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     34.1950: real time     34.4813
 BZINTS: Fermi energy:   -5.419120;  120.000000 electrons
         Band energy:-0.158752E+04;  BLOECHL correction:   -0.005560
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      3.0174: real time      3.0377
    MIXING:  cpu time      0.2014: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time     38.9926: real time     39.3091

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.3049533E-01  (-0.1258845E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5005243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.248535     -0.699302 electrons x Angstroem
 Tr[quadrupol]     -1485.346617

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154423 eV
 added-field ion interaction         16.266492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10668E+00    rms(broyden)= 0.10668E+00
  rms(prec ) = 0.11690E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9283
  3.3569  3.3569  2.5088  2.5088  1.8087  1.8087  2.0216  1.6369  1.6369  1.7081
  1.7081  1.5913  1.5913  1.1697  1.1697  1.1497  0.7826  0.7826  0.7614  0.4672
  0.4672  0.6589  0.3434  0.4783  0.4783  0.4265  0.2999  0.2999  0.2203  0.2203
  0.1358  0.1358  0.0966  0.0966  0.0528  0.0528  0.0397  0.0143  0.0143  0.0022
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.45181120
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90324.08855652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06447241
  PAW double counting   =     10798.35400382   -10823.22099067
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.51619226
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12636208 eV

  energy without entropy =     -237.12636208  energy(sigma->0) =     -237.12636208


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




--------------------------------------- Iteration      1( 598)  ---------------------------------------


    POTLOK:  cpu time      1.5633: real time      1.5727
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     34.2291: real time     34.4971
 BZINTS: Fermi energy:   -5.420866;  120.000000 electrons
         Band energy:-0.158793E+04;  BLOECHL correction:   -0.005703
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      3.0297: real time      3.0538
    MIXING:  cpu time      0.2074: real time      0.2089
    --------------------------------------------
      LOOP:  cpu time     39.0430: real time     39.3459

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5524196E-03  (-0.1172509E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5004888 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.250004     -0.700125 electrons x Angstroem
 Tr[quadrupol]     -1485.689675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154787 eV
 added-field ion interaction         16.285633 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11747E+00    rms(broyden)= 0.11747E+00
  rms(prec ) = 0.12771E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9358
  3.2968  3.2968  2.4325  2.4325  1.9414  1.9414  2.0354  2.0354  1.4949  1.4949
  1.1802  1.1802  1.5098  1.1768  1.1768  1.2915  1.2915  1.1494  0.6858  0.6858
  0.7815  0.7274  0.4148  0.4970  0.4970  0.3875  0.3875  0.4477  0.3245  0.3245
  0.1694  0.1694  0.1005  0.1005  0.0892  0.0422  0.0448  0.0448  0.0102  0.0066
  0.0066  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.47058921
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.68756193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06165124
  PAW double counting   =     10798.12568580   -10822.99197706
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.93439171
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12691450 eV

  energy without entropy =     -237.12691450  energy(sigma->0) =     -237.12691450


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




--------------------------------------- Iteration      1( 599)  ---------------------------------------


    POTLOK:  cpu time      1.5690: real time      1.5792
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     36.4428: real time     36.7313
 BZINTS: Fermi energy:   -5.422087;  120.000000 electrons
         Band energy:-0.158815E+04;  BLOECHL correction:   -0.005782
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      3.0255: real time      3.0439
    MIXING:  cpu time      0.2179: real time      0.2194
    --------------------------------------------
      LOOP:  cpu time     41.2687: real time     41.5874

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1679049E-03  (-0.4416058E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5007471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.253058     -0.701836 electrons x Angstroem
 Tr[quadrupol]     -1486.064177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.155544 eV
 added-field ion interaction         16.325430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11735E+00    rms(broyden)= 0.11735E+00
  rms(prec ) = 0.12722E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9566
  3.7665  3.7665  2.4657  2.4657  2.1566  2.1566  2.1579  1.5691  1.5691  1.6675
  1.6675  1.2701  1.2701  1.2715  1.2715  1.3037  0.8673  0.8673  0.6774  0.8069
  0.6825  0.6825  0.6154  0.6154  0.4012  0.4012  0.4637  0.4637  0.3591  0.3591
  0.2245  0.2245  0.1922  0.0851  0.0851  0.0786  0.0786  0.0615  0.0144  0.0128
  0.0128  0.0040  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.50962818
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.51427290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.06020996
  PAW double counting   =     10798.06800488   -10822.93405845
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.14534822
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12674660 eV

  energy without entropy =     -237.12674660  energy(sigma->0) =     -237.12674660


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




--------------------------------------- Iteration      1( 600)  ---------------------------------------


    POTLOK:  cpu time      1.5675: real time      1.5761
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time     36.8840: real time     37.1794
 BZINTS: Fermi energy:   -5.421153;  120.000000 electrons
         Band energy:-0.158837E+04;  BLOECHL correction:   -0.005386
       DOS:  cpu time      0.0087: real time      0.0087
    --------------------------------------------
      LOOP:  cpu time     38.4648: real time     38.7689

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.9839597E-03  (-0.3052273E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5007471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      1.266708     -0.709481 electrons x Angstroem
 Tr[quadrupol]     -1487.314217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158952 eV
 added-field ion interaction         16.503262 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.68405295
  Ewald energy   TEWEN  =     86135.54890175
  -Hartree energ DENC   =    -90323.46601365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.05769267
  PAW double counting   =     10798.24238201   -10823.10818721
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.36674728
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.12773056 eV

  energy without entropy =     -237.12773056  energy(sigma->0) =     -237.12773056


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -64.1038       2 -61.6320       3 -59.4120       4 -60.1346       5 -60.9012
       6 -62.2870       7 -64.2574       8 -57.9011       9 -63.1152      10 -57.0251
      11 -57.1357      12 -58.7718      13 -44.9083      14 -47.0240      15 -45.6703
      16 -43.4489      17 -48.2941      18 -40.9889      19 -44.1553      20 -41.9023
      21 -41.2244      22 -48.4637      23 -46.3098      24 -42.7556      25 -75.8609
      26 -76.7290      27 -73.7219      28 -74.4894      29 -77.5812      30 -73.0027
      31 -72.3544      32 -71.4635      33 -70.7079      34 -70.6446      35 -75.2218
      36 -77.7397
 
 
 
 E-fermi :  -5.4212     XC(G=0):  -2.1213     alpha+bet : -1.0831

 Fermi energy:        -5.4211532514

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.8528      2.00000
      2     -26.7170      2.00000
      3     -25.8759      2.00000
      4     -25.0074      2.00000
      5     -24.3637      2.00000
      6     -23.6350      2.00000
      7     -22.8646      2.00000
      8     -22.1458      2.00000
      9     -21.5068      2.00000
     10     -20.5874      2.00000
     11     -19.8612      2.00000
     12     -19.7734      2.00000
     13     -18.6837      2.00000
     14     -18.5042      2.00000
     15     -17.5309      2.00000
     16     -16.8207      2.00000
     17     -16.1794      2.00000
     18     -15.4257      2.00000
     19     -14.6713      2.00000
     20     -13.9608      2.00000
     21     -13.2752      2.00000
     22     -13.2696      2.00000
     23     -13.0938      2.00000
     24     -12.8191      2.00000
     25     -12.6811      2.00000
     26     -12.6102      2.00000
     27     -12.4513      2.00000
     28     -12.4250      2.00000
     29     -12.0655      2.00000
     30     -11.8912      2.00000
     31     -11.7036      2.00000
     32     -11.6517      2.00000
     33     -11.4555      2.00000
     34     -11.2604      2.00000
     35     -11.0246      2.00000
     36     -10.7894      2.00000
     37     -10.5576      2.00000
     38     -10.3650      2.00000
     39     -10.1398      2.00000
     40      -9.8414      2.00000
     41      -9.6368      2.00000
     42      -9.4120      2.00000
     43      -9.0931      2.00000
     44      -8.8666      2.00000
     45      -8.6428      2.00000
     46      -8.3475      2.00000
     47      -8.1575      2.00000
     48      -7.9240      2.00000
     49      -7.6874      2.00000
     50      -7.5104      2.00000
     51      -7.2804      2.00000
     52      -6.9211      2.00000
     53      -6.6156      2.00000
     54      -6.3570      2.00000
     55      -5.9879      2.00000
     56      -5.7349      2.00000
     57      -5.6189      2.00000
     58      -5.6105      2.00000
     59      -5.5477      2.00000
     60      -5.4317      2.27409
     61      -5.4210      0.29989
     62      -5.1847      0.00000
     63      -5.0258      0.00000
     64      -4.7866      0.00000
     65      -4.4447      0.00000
     66      -4.4447      0.00000
     67      -4.2245      0.00000
     68      -4.1510      0.00000
     69      -3.8480      0.00000
     70      -3.6129      0.00000
     71      -3.5168      0.00000
     72      -3.5085      0.00000
     73      -3.4795      0.00000
     74      -3.3370      0.00000
     75      -3.1614      0.00000
     76      -3.0775      0.00000
     77      -2.7770      0.00000
     78      -2.6770      0.00000
     79      -2.4807      0.00000
     80      -2.4159      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.8412      2.00000
      2     -26.7105      2.00000
      3     -25.8667      2.00000
      4     -24.9982      2.00000
      5     -24.3548      2.00000
      6     -23.6260      2.00000
      7     -22.8556      2.00000
      8     -22.1368      2.00000
      9     -21.4979      2.00000
     10     -20.5788      2.00000
     11     -19.8498      2.00000
     12     -19.7686      2.00000
     13     -18.6629      2.00000
     14     -18.4833      2.00000
     15     -17.5087      2.00000
     16     -16.7974      2.00000
     17     -16.1562      2.00000
     18     -15.4025      2.00000
     19     -14.6482      2.00000
     20     -13.9376      2.00000
     21     -13.2532      2.00000
     22     -13.2416      2.00000
     23     -13.0940      2.00000
     24     -12.8822      2.00000
     25     -12.8164      2.00000
     26     -12.5940      2.00000
     27     -12.5651      2.00000
     28     -12.4017      2.00000
     29     -12.0576      2.00000
     30     -11.8837      2.00000
     31     -11.7954      2.00000
     32     -11.6796      2.00000
     33     -11.4338      2.00000
     34     -11.2500      2.00000
     35     -11.0319      2.00000
     36     -10.9222      2.00000
     37     -10.5517      2.00000
     38     -10.3690      2.00000
     39     -10.2692      2.00000
     40      -9.8342      2.00000
     41      -9.6415      2.00000
     42      -9.5417      2.00000
     43      -9.0849      2.00000
     44      -8.8732      2.00000
     45      -8.7734      2.00000
     46      -8.3395      2.00000
     47      -8.1630      2.00000
     48      -8.0568      2.00000
     49      -7.6832      2.00000
     50      -7.5105      2.00000
     51      -7.4073      2.00000
     52      -6.9122      2.00000
     53      -6.6126      2.00000
     54      -6.4847      2.00000
     55      -5.9818      2.00000
     56      -5.7927      2.00000
     57      -5.7134      2.00000
     58      -5.5833      2.00000
     59      -5.5207      2.00000
     60      -5.4185      1.17315
     61      -5.3652     -0.14460
     62      -4.9953      0.00000
     63      -4.8123      0.00000
     64      -4.8108      0.00000
     65      -4.6021      0.00000
     66      -4.5568      0.00000
     67      -4.1592      0.00000
     68      -3.7978      0.00000
     69      -3.6877      0.00000
     70      -3.4924      0.00000
     71      -3.3144      0.00000
     72      -3.2376      0.00000
     73      -3.1442      0.00000
     74      -3.1420      0.00000
     75      -2.9378      0.00000
     76      -2.8596      0.00000
     77      -2.7500      0.00000
     78      -2.4571      0.00000
     79      -2.3388      0.00000
     80      -2.3150      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.8222      2.00000
      2     -26.7001      2.00000
      3     -25.8519      2.00000
      4     -24.9834      2.00000
      5     -24.3402      2.00000
      6     -23.6113      2.00000
      7     -22.8409      2.00000
      8     -22.1220      2.00000
      9     -21.4834      2.00000
     10     -20.5648      2.00000
     11     -19.8305      2.00000
     12     -19.7615      2.00000
     13     -18.6285      2.00000
     14     -18.4488      2.00000
     15     -17.4719      2.00000
     16     -16.7589      2.00000
     17     -16.1180      2.00000
     18     -15.3644      2.00000
     19     -14.6104      2.00000
     20     -13.8998      2.00000
     21     -13.2261      2.00000
     22     -13.2073      2.00000
     23     -13.1590      2.00000
     24     -13.0445      2.00000
     25     -12.8580      2.00000
     26     -12.7017      2.00000
     27     -12.6242      2.00000
     28     -12.3637      2.00000
     29     -12.0523      2.00000
     30     -12.0011      2.00000
     31     -11.8714      2.00000
     32     -11.6401      2.00000
     33     -11.3993      2.00000
     34     -11.2427      2.00000
     35     -11.1440      2.00000
     36     -11.0175      2.00000
     37     -10.5536      2.00000
     38     -10.4753      2.00000
     39     -10.3593      2.00000
     40      -9.8319      2.00000
     41      -9.7516      2.00000
     42      -9.6301      2.00000
     43      -9.0816      2.00000
     44      -8.9860      2.00000
     45      -8.8637      2.00000
     46      -8.3374      2.00000
     47      -8.2687      2.00000
     48      -8.1549      2.00000
     49      -7.6848      2.00000
     50      -7.6109      2.00000
     51      -7.4953      2.00000
     52      -6.9037      2.00000
     53      -6.7278      2.00000
     54      -6.5554      2.00000
     55      -6.0286      2.00000
     56      -5.9641      2.00000
     57      -5.7168      2.00000
     58      -5.5946      2.00000
     59      -5.5599      2.00000
     60      -5.4665      2.15311
     61      -5.3703      0.00000
     62      -5.2847      0.00000
     63      -4.7837      0.00000
     64      -4.7261      0.00000
     65      -4.2714      0.00000
     66      -3.9107      0.00000
     67      -3.6946      0.00000
     68      -3.5512      0.00000
     69      -3.2047      0.00000
     70      -3.0190      0.00000
     71      -2.8984      0.00000
     72      -2.7890      0.00000
     73      -2.5233      0.00000
     74      -2.4907      0.00000
     75      -2.3084      0.00000
     76      -2.1797      0.00000
     77      -2.0925      0.00000
     78      -2.0256      0.00000
     79      -1.8323      0.00000
     80      -1.8108      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.8527      2.00000
      2     -26.7171      2.00000
      3     -25.8758      2.00000
      4     -25.0074      2.00000
      5     -24.3637      2.00000
      6     -23.6350      2.00000
      7     -22.8646      2.00000
      8     -22.1458      2.00000
      9     -21.5068      2.00000
     10     -20.5874      2.00000
     11     -19.8615      2.00000
     12     -19.7731      2.00000
     13     -18.6839      2.00000
     14     -18.5043      2.00000
     15     -17.5306      2.00000
     16     -16.8203      2.00000
     17     -16.1796      2.00000
     18     -15.4260      2.00000
     19     -14.6717      2.00000
     20     -13.9613      2.00000
     21     -13.2802      2.00000
     22     -13.2620      2.00000
     23     -13.1000      2.00000
     24     -12.8151      2.00000
     25     -12.6795      2.00000
     26     -12.6086      2.00000
     27     -12.4536      2.00000
     28     -12.4253      2.00000
     29     -12.0695      2.00000
     30     -11.8853      2.00000
     31     -11.7032      2.00000
     32     -11.6512      2.00000
     33     -11.4571      2.00000
     34     -11.2630      2.00000
     35     -11.0224      2.00000
     36     -10.7893      2.00000
     37     -10.5604      2.00000
     38     -10.3616      2.00000
     39     -10.1398      2.00000
     40      -9.8443      2.00000
     41      -9.6336      2.00000
     42      -9.4118      2.00000
     43      -9.0957      2.00000
     44      -8.8642      2.00000
     45      -8.6427      2.00000
     46      -8.3505      2.00000
     47      -8.1550      2.00000
     48      -7.9240      2.00000
     49      -7.6920      2.00000
     50      -7.5055      2.00000
     51      -7.2802      2.00000
     52      -6.9240      2.00000
     53      -6.6132      2.00000
     54      -6.3568      2.00000
     55      -5.9838      2.00000
     56      -5.7373      2.00000
     57      -5.6208      2.00000
     58      -5.6100      2.00000
     59      -5.5656      2.00000
     60      -5.4295      2.24610
     61      -5.4233      0.74131
     62      -5.1256      0.00000
     63      -5.0151      0.00000
     64      -4.7770      0.00000
     65      -4.4550      0.00000
     66      -4.4367      0.00000
     67      -4.2165      0.00000
     68      -4.1482      0.00000
     69      -4.1063      0.00000
     70      -3.8208      0.00000
     71      -3.6459      0.00000
     72      -3.3548      0.00000
     73      -3.3371      0.00000
     74      -3.2591      0.00000
     75      -3.1186      0.00000
     76      -2.9771      0.00000
     77      -2.8658      0.00000
     78      -2.7605      0.00000
     79      -2.5068      0.00000
     80      -2.4976      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.8412      2.00000
      2     -26.7106      2.00000
      3     -25.8667      2.00000
      4     -24.9982      2.00000
      5     -24.3548      2.00000
      6     -23.6260      2.00000
      7     -22.8556      2.00000
      8     -22.1368      2.00000
      9     -21.4979      2.00000
     10     -20.5788      2.00000
     11     -19.8500      2.00000
     12     -19.7684      2.00000
     13     -18.6629      2.00000
     14     -18.4833      2.00000
     15     -17.5086      2.00000
     16     -16.7972      2.00000
     17     -16.1563      2.00000
     18     -15.4027      2.00000
     19     -14.6484      2.00000
     20     -13.9379      2.00000
     21     -13.2555      2.00000
     22     -13.2391      2.00000
     23     -13.0960      2.00000
     24     -12.8816      2.00000
     25     -12.8122      2.00000
     26     -12.5985      2.00000
     27     -12.5618      2.00000
     28     -12.4020      2.00000
     29     -12.0586      2.00000
     30     -11.8826      2.00000
     31     -11.7954      2.00000
     32     -11.6794      2.00000
     33     -11.4349      2.00000
     34     -11.2509      2.00000
     35     -11.0317      2.00000
     36     -10.9213      2.00000
     37     -10.5527      2.00000
     38     -10.3683      2.00000
     39     -10.2687      2.00000
     40      -9.8351      2.00000
     41      -9.6410      2.00000
     42      -9.5413      2.00000
     43      -9.0857      2.00000
     44      -8.8731      2.00000
     45      -8.7728      2.00000
     46      -8.3407      2.00000
     47      -8.1630      2.00000
     48      -8.0559      2.00000
     49      -7.6850      2.00000
     50      -7.5094      2.00000
     51      -7.4070      2.00000
     52      -6.9131      2.00000
     53      -6.6124      2.00000
     54      -6.4829      2.00000
     55      -5.9816      2.00000
     56      -5.7912      2.00000
     57      -5.7158      2.00000
     58      -5.5856      2.00000
     59      -5.5193      2.00000
     60      -5.4185      1.14406
     61      -5.3882     -0.20777
     62      -4.9654      0.00000
     63      -4.8143      0.00000
     64      -4.7531      0.00000
     65      -4.5944      0.00000
     66      -4.5364      0.00000
     67      -4.1649      0.00000
     68      -3.7853      0.00000
     69      -3.7528      0.00000
     70      -3.6811      0.00000
     71      -3.5019      0.00000
     72      -3.3435      0.00000
     73      -3.1128      0.00000
     74      -2.9533      0.00000
     75      -2.8924      0.00000
     76      -2.8132      0.00000
     77      -2.6757      0.00000
     78      -2.4979      0.00000
     79      -2.4189      0.00000
     80      -2.3100      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.8222      2.00000
      2     -26.7001      2.00000
      3     -25.8519      2.00000
      4     -24.9834      2.00000
      5     -24.3402      2.00000
      6     -23.6113      2.00000
      7     -22.8409      2.00000
      8     -22.1220      2.00000
      9     -21.4834      2.00000
     10     -20.5648      2.00000
     11     -19.8305      2.00000
     12     -19.7615      2.00000
     13     -18.6284      2.00000
     14     -18.4487      2.00000
     15     -17.4721      2.00000
     16     -16.7590      2.00000
     17     -16.1180      2.00000
     18     -15.3644      2.00000
     19     -14.6103      2.00000
     20     -13.8997      2.00000
     21     -13.2233      2.00000
     22     -13.2072      2.00000
     23     -13.1575      2.00000
     24     -13.0529      2.00000
     25     -12.8608      2.00000
     26     -12.6966      2.00000
     27     -12.6170      2.00000
     28     -12.3637      2.00000
     29     -12.0512      2.00000
     30     -12.0073      2.00000
     31     -11.8731      2.00000
     32     -11.6399      2.00000
     33     -11.3991      2.00000
     34     -11.2411      2.00000
     35     -11.1464      2.00000
     36     -11.0158      2.00000
     37     -10.5521      2.00000
     38     -10.4789      2.00000
     39     -10.3577      2.00000
     40      -9.8302      2.00000
     41      -9.7551      2.00000
     42      -9.6292      2.00000
     43      -9.0799      2.00000
     44      -8.9890      2.00000
     45      -8.8623      2.00000
     46      -8.3359      2.00000
     47      -8.2722      2.00000
     48      -8.1528      2.00000
     49      -7.6831      2.00000
     50      -7.6152      2.00000
     51      -7.4944      2.00000
     52      -6.9025      2.00000
     53      -6.7302      2.00000
     54      -6.5518      2.00000
     55      -6.0345      2.00000
     56      -5.9620      2.00000
     57      -5.7167      2.00000
     58      -5.5969      2.00000
     59      -5.5606      2.00000
     60      -5.4639      2.15223
     61      -5.3628      0.00000
     62      -5.2681      0.00000
     63      -4.7864      0.00000
     64      -4.7179      0.00000
     65      -4.2884      0.00000
     66      -3.9018      0.00000
     67      -3.6354      0.00000
     68      -3.5385      0.00000
     69      -3.2277      0.00000
     70      -3.0214      0.00000
     71      -2.9044      0.00000
     72      -2.7473      0.00000
     73      -2.6478      0.00000
     74      -2.5338      0.00000
     75      -2.4495      0.00000
     76      -2.3139      0.00000
     77      -2.1849      0.00000
     78      -1.9859      0.00000
     79      -1.8013      0.00000
     80      -1.7726      0.00000

 k-point     7 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.8525      2.00000
      2     -26.7174      2.00000
      3     -25.8758      2.00000
      4     -25.0074      2.00000
      5     -24.3637      2.00000
      6     -23.6350      2.00000
      7     -22.8646      2.00000
      8     -22.1458      2.00000
      9     -21.5068      2.00000
     10     -20.5874      2.00000
     11     -19.8619      2.00000
     12     -19.7726      2.00000
     13     -18.6843      2.00000
     14     -18.5045      2.00000
     15     -17.5300      2.00000
     16     -16.8198      2.00000
     17     -16.1799      2.00000
     18     -15.4264      2.00000
     19     -14.6724      2.00000
     20     -13.9621      2.00000
     21     -13.2829      2.00000
     22     -13.2540      2.00000
     23     -13.1115      2.00000
     24     -12.8077      2.00000
     25     -12.6768      2.00000
     26     -12.6064      2.00000
     27     -12.4572      2.00000
     28     -12.4257      2.00000
     29     -12.0755      2.00000
     30     -11.8763      2.00000
     31     -11.7027      2.00000
     32     -11.6502      2.00000
     33     -11.4596      2.00000
     34     -11.2671      2.00000
     35     -11.0188      2.00000
     36     -10.7893      2.00000
     37     -10.5647      2.00000
     38     -10.3562      2.00000
     39     -10.1397      2.00000
     40      -9.8488      2.00000
     41      -9.6286      2.00000
     42      -9.4116      2.00000
     43      -9.0998      2.00000
     44      -8.8605      2.00000
     45      -8.6425      2.00000
     46      -8.3551      2.00000
     47      -8.1510      2.00000
     48      -7.9240      2.00000
     49      -7.6993      2.00000
     50      -7.4976      2.00000
     51      -7.2799      2.00000
     52      -6.9287      2.00000
     53      -6.6096      2.00000
     54      -6.3564      2.00000
     55      -5.9768      2.00000
     56      -5.7413      2.00000
     57      -5.6238      2.00000
     58      -5.6093      2.00000
     59      -5.5944      2.00000
     60      -5.4270      2.23411
     61      -5.4261      1.71729
     62      -4.9937      0.00000
     63      -4.9652      0.00000
     64      -4.7435      0.00000
     65      -4.5470      0.00000
     66      -4.4716      0.00000
     67      -4.4702      0.00000
     68      -4.2049      0.00000
     69      -4.0192      0.00000
     70      -3.8276      0.00000
     71      -3.6867      0.00000
     72      -3.4582      0.00000
     73      -3.3371      0.00000
     74      -3.2965      0.00000
     75      -3.2388      0.00000
     76      -2.9679      0.00000
     77      -2.8732      0.00000
     78      -2.6075      0.00000
     79      -2.5044      0.00000
     80      -2.3754      0.00000

 k-point     8 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.8410      2.00000
      2     -26.7107      2.00000
      3     -25.8667      2.00000
      4     -24.9982      2.00000
      5     -24.3548      2.00000
      6     -23.6260      2.00000
      7     -22.8556      2.00000
      8     -22.1368      2.00000
      9     -21.4979      2.00000
     10     -20.5788      2.00000
     11     -19.8503      2.00000
     12     -19.7680      2.00000
     13     -18.6631      2.00000
     14     -18.4834      2.00000
     15     -17.5084      2.00000
     16     -16.7969      2.00000
     17     -16.1564      2.00000
     18     -15.4029      2.00000
     19     -14.6488      2.00000
     20     -13.9384      2.00000
     21     -13.2586      2.00000
     22     -13.2354      2.00000
     23     -13.0997      2.00000
     24     -12.8791      2.00000
     25     -12.8070      2.00000
     26     -12.6049      2.00000
     27     -12.5573      2.00000
     28     -12.4023      2.00000
     29     -12.0606      2.00000
     30     -11.8802      2.00000
     31     -11.7954      2.00000
     32     -11.6789      2.00000
     33     -11.4365      2.00000
     34     -11.2525      2.00000
     35     -11.0314      2.00000
     36     -10.9197      2.00000
     37     -10.5544      2.00000
     38     -10.3673      2.00000
     39     -10.2679      2.00000
     40      -9.8367      2.00000
     41      -9.6403      2.00000
     42      -9.5405      2.00000
     43      -9.0872      2.00000
     44      -8.8730      2.00000
     45      -8.7716      2.00000
     46      -8.3428      2.00000
     47      -8.1629      2.00000
     48      -8.0542      2.00000
     49      -7.6883      2.00000
     50      -7.5075      2.00000
     51      -7.4065      2.00000
     52      -6.9147      2.00000
     53      -6.6121      2.00000
     54      -6.4798      2.00000
     55      -5.9815      2.00000
     56      -5.7877      2.00000
     57      -5.7203      2.00000
     58      -5.5889      2.00000
     59      -5.5176      2.00000
     60      -5.4201      1.35301
     61      -5.4184      0.20337
     62      -4.9170      0.00000
     63      -4.8245      0.00000
     64      -4.5928      0.00000
     65      -4.5896      0.00000
     66      -4.4818      0.00000
     67      -4.1993      0.00000
     68      -4.1736      0.00000
     69      -3.7306      0.00000
     70      -3.6789      0.00000
     71      -3.5133      0.00000
     72      -3.3235      0.00000
     73      -3.1562      0.00000
     74      -3.0516      0.00000
     75      -2.9611      0.00000
     76      -2.8702      0.00000
     77      -2.7270      0.00000
     78      -2.5554      0.00000
     79      -2.3190      0.00000
     80      -2.2526      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.8222      2.00000
      2     -26.7001      2.00000
      3     -25.8519      2.00000
      4     -24.9834      2.00000
      5     -24.3402      2.00000
      6     -23.6113      2.00000
      7     -22.8409      2.00000
      8     -22.1220      2.00000
      9     -21.4834      2.00000
     10     -20.5648      2.00000
     11     -19.8306      2.00000
     12     -19.7614      2.00000
     13     -18.6282      2.00000
     14     -18.4487      2.00000
     15     -17.4726      2.00000
     16     -16.7592      2.00000
     17     -16.1178      2.00000
     18     -15.3643      2.00000
     19     -14.6101      2.00000
     20     -13.8995      2.00000
     21     -13.2183      2.00000
     22     -13.2082      2.00000
     23     -13.1528      2.00000
     24     -13.0675      2.00000
     25     -12.8657      2.00000
     26     -12.6879      2.00000
     27     -12.6054      2.00000
     28     -12.3638      2.00000
     29     -12.0509      2.00000
     30     -12.0155      2.00000
     31     -11.8765      2.00000
     32     -11.6396      2.00000
     33     -11.3989      2.00000
     34     -11.2386      2.00000
     35     -11.1502      2.00000
     36     -11.0134      2.00000
     37     -10.5497      2.00000
     38     -10.4844      2.00000
     39     -10.3554      2.00000
     40      -9.8277      2.00000
     41      -9.7605      2.00000
     42      -9.6280      2.00000
     43      -9.0772      2.00000
     44      -8.9938      2.00000
     45      -8.8603      2.00000
     46      -8.3335      2.00000
     47      -8.2775      2.00000
     48      -8.1496      2.00000
     49      -7.6804      2.00000
     50      -7.6218      2.00000
     51      -7.4933      2.00000
     52      -6.9004      2.00000
     53      -6.7340      2.00000
     54      -6.5461      2.00000
     55      -6.0441      2.00000
     56      -5.9586      2.00000
     57      -5.7167      2.00000
     58      -5.6006      2.00000
     59      -5.5618      2.00000
     60      -5.4599      2.15137
     61      -5.3506      0.00000
     62      -5.2397      0.00000
     63      -4.7909      0.00000
     64      -4.7051      0.00000
     65      -4.3181      0.00000
     66      -3.8853      0.00000
     67      -3.5136      0.00000
     68      -3.4749      0.00000
     69      -3.2723      0.00000
     70      -3.0566      0.00000
     71      -3.0108      0.00000
     72      -2.9193      0.00000
     73      -2.6705      0.00000
     74      -2.5415      0.00000
     75      -2.4328      0.00000
     76      -2.3113      0.00000
     77      -2.2760      0.00000
     78      -2.0384      0.00000
     79      -1.8827      0.00000
     80      -1.8006      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
 10.586  14.086   0.002  -0.001  -0.000  -0.011   0.005   0.000
 14.086  18.742   0.003  -0.001  -0.000  -0.015   0.006   0.000
  0.002   0.003  -4.676   0.015  -0.000   9.134  -0.023   0.000
 -0.001  -0.001   0.015  -4.658  -0.000  -0.023   9.107   0.000
 -0.000  -0.000  -0.000  -0.000  -4.651   0.000   0.000   9.096
 -0.011  -0.015   9.134  -0.023   0.000 -20.001   0.035  -0.000
  0.005   0.006  -0.023   9.107   0.000   0.035 -19.960  -0.000
  0.000   0.000   0.000   0.000   9.096  -0.000  -0.000 -19.944
 total augmentation occupancy for first ion, spin component:           1
  8.618  -3.876   1.052  -0.549   0.000   0.195  -0.105   0.000
 -3.876   1.866  -0.652   0.330   0.000  -0.118   0.064   0.000
  1.052  -0.652   2.066  -0.456   0.000   0.205  -0.075   0.000
 -0.549   0.330  -0.456   1.489   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 EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      3.0282: real time      3.0473
    FORLOC:  cpu time      0.3264: real time      0.3277
    FORNL :  cpu time      4.3000: real time      4.3360
    STRESS:  cpu time     22.2776: real time     22.4691
    FORCOR:  cpu time      1.7631: real time      1.7723
    FORHAR:  cpu time      0.7121: real time      0.7155
    MIXING:  cpu time      0.2281: real time      0.2294
    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      0.1428: real time      0.1435

  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 88520.79307 89182.13434-87402.67353     0.00000  -389.26426    -0.00000
  E(xc)    -469.30083  -455.84363  -464.95830     0.00000    -7.33062    -0.00000
  Local  ************************175769.12997    -0.00000  1681.18448     0.00000
  n-local  -165.78409  -213.79151  -180.72359    -0.01034    27.16327    -0.01048
  augment     6.67619     6.38479     6.55276    -0.00000     0.17683     0.00000
  Kinetic  2095.66483  1817.96431  2006.44473     0.05723   155.34709     0.03133
  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      -4.48174     3.70751    -4.87647     0.00000    -3.71041     0.00000
  in kB      -3.39807     2.81104    -3.69735     0.00000    -2.81324     0.00000
  external pressure =       -1.43 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
 -----------------------------------------------------------------------------------------------
   0.811E-15 0.151E+03 -.722E+03   -.332E-14 -.155E+03 0.729E+03   0.321E-18 0.390E+01 -.975E+00   0.273E-10 -.744E+00 -.378E+01
   0.429E-13 0.122E+03 -.302E+03   0.382E-14 -.127E+03 0.311E+03   -.531E-19 0.503E+01 -.256E+01   -.197E-10 0.128E-02 -.595E+01
   0.115E-14 0.116E+03 0.120E+03   0.236E-14 -.121E+03 -.111E+03   -.436E-19 0.503E+01 -.258E+01   0.115E-10 0.204E+00 -.597E+01
   0.454E-13 0.115E+03 -.178E+02   0.636E-14 -.119E+03 0.268E+02   0.840E-19 0.507E+01 -.260E+01   0.164E-10 -.145E+00 -.560E+01
   0.110E-14 0.119E+03 -.165E+03   0.539E-14 -.124E+03 0.174E+03   -.325E-19 0.511E+01 -.261E+01   -.506E-11 -.138E+00 -.549E+01
   0.183E-14 0.109E+03 -.440E+03   -.105E-14 -.114E+03 0.449E+03   -.208E-19 0.503E+01 -.262E+01   -.123E-10 0.507E+00 -.533E+01
   0.395E-13 0.111E+03 -.806E+03   -.123E-14 -.116E+03 0.810E+03   0.382E-18 0.414E+01 -.156E+01   0.430E-10 0.129E+01 -.202E+01
   -.222E-14 0.113E+03 0.419E+03   0.110E-13 -.118E+03 -.412E+03   0.706E-18 0.522E+01 -.257E+01   -.172E-10 -.826E+00 -.457E+01
   0.391E-13 0.111E+03 -.608E+03   -.478E-14 -.116E+03 0.616E+03   0.193E-18 0.540E+01 -.262E+01   -.859E-11 -.470E+00 -.450E+01
   -.410E-14 0.145E+03 0.641E+03   0.166E-13 -.154E+03 -.632E+03   0.354E-18 0.542E+01 -.417E+01   0.298E-11 0.358E+01 -.376E+01
   0.376E-13 0.940E+02 0.533E+03   0.651E-14 -.102E+03 -.524E+03   0.123E-18 0.410E+01 -.224E+01   0.730E-11 0.139E+01 -.522E+01
   0.381E-13 0.125E+03 0.263E+03   0.215E-14 -.131E+03 -.254E+03   0.938E-19 0.515E+01 -.264E+01   -.105E-10 0.356E+00 -.510E+01
   0.108E-15 0.283E+02 -.596E+02   0.150E-14 -.333E+02 0.636E+02   -.262E-20 0.527E+01 -.286E+01   -.513E-11 -.329E-01 -.135E+01
   0.415E-14 0.217E+02 -.168E+03   0.601E-15 -.268E+02 0.172E+03   -.564E-20 0.527E+01 -.287E+01   -.201E-12 0.193E-01 -.101E+01
   0.673E-14 0.307E+02 -.944E+02   0.566E-15 -.356E+02 0.986E+02   -.124E-19 0.526E+01 -.286E+01   -.614E-11 -.637E-01 -.147E+01
   -.356E-15 0.289E+02 0.119E+02   0.253E-15 -.339E+02 -.774E+01   0.175E-20 0.526E+01 -.286E+01   0.340E-11 0.590E-01 -.146E+01
   -.448E-15 0.461E+02 -.201E+03   -.456E-15 -.501E+02 0.204E+03   -.325E-20 0.523E+01 -.288E+01   0.303E-11 -.493E+00 -.641E+00
   -.119E-15 0.380E+02 0.150E+03   0.140E-14 -.436E+02 -.146E+03   -.333E-20 0.518E+01 -.290E+01   -.125E-11 0.421E+00 -.819E+00
   0.255E-14 0.280E+02 -.226E+02   0.106E-14 -.329E+02 0.267E+02   -.310E-20 0.526E+01 -.286E+01   -.754E-12 0.724E-02 -.143E+01
   0.513E-15 0.267E+02 0.852E+02   0.243E-14 -.314E+02 -.811E+02   0.136E-19 0.527E+01 -.285E+01   -.471E-11 -.235E+00 -.135E+01
   0.573E-14 0.263E+02 0.115E+03   0.145E-14 -.318E+02 -.111E+03   0.178E-20 0.525E+01 -.284E+01   -.157E-11 0.491E+00 -.151E+01
   0.642E-14 0.418E+02 -.216E+03   -.109E-15 -.466E+02 0.219E+03   -.526E-20 0.517E+01 -.281E+01   0.723E-11 0.977E-01 -.230E+00
   0.243E-15 0.277E+02 -.126E+03   0.146E-15 -.328E+02 0.130E+03   0.363E-20 0.526E+01 -.287E+01   -.289E-11 0.236E+00 -.137E+01
   0.552E-14 0.299E+02 0.485E+02   0.675E-15 -.349E+02 -.445E+02   0.269E-20 0.527E+01 -.286E+01   0.461E-12 0.136E-01 -.129E+01
   -.959E-16 -.132E+03 -.311E+03   -.886E-14 0.166E+03 0.299E+03   0.380E-18 -.331E+02 0.198E+02   -.199E-10 0.218E+00 -.660E+01
   0.672E-13 -.113E+03 -.506E+03   -.664E-14 0.148E+03 0.493E+03   0.500E-19 -.330E+02 0.200E+02   -.361E-11 -.807E+00 -.639E+01
   0.836E-13 -.123E+03 0.226E+03   -.252E-14 0.157E+03 -.237E+03   -.125E-18 -.332E+02 0.199E+02   0.341E-10 -.275E+00 -.678E+01
   0.808E-15 -.118E+03 0.420E+02   -.684E-14 0.152E+03 -.536E+02   0.589E-19 -.332E+02 0.198E+02   0.340E-10 -.248E-01 -.699E+01
   -.356E-15 -.998E+02 -.648E+03   -.493E-14 0.134E+03 0.634E+03   0.155E-19 -.334E+02 0.203E+02   0.130E-10 0.777E+00 -.614E+01
   0.495E-15 -.128E+03 0.399E+03   -.474E-15 0.162E+03 -.410E+03   -.348E-18 -.333E+02 0.199E+02   -.193E-10 -.898E-01 -.763E+01
   0.667E-13 -.113E+03 0.567E+03   0.890E-14 0.146E+03 -.579E+03   0.228E-18 -.333E+02 0.197E+02   -.404E-10 0.102E+01 -.657E+01
   0.154E-14 -.111E+03 0.775E+03   -.131E-13 0.144E+03 -.788E+03   -.307E-17 -.323E+02 0.196E+02   -.170E-10 -.347E+00 -.474E+01
   0.722E-13 -.163E+03 0.915E+03   -.648E-14 0.205E+03 -.933E+03   0.200E-18 -.350E+02 0.200E+02   0.276E-10 -.380E+01 -.241E+01
   0.105E-14 -.138E+03 0.101E+04   0.228E-14 0.162E+03 -.103E+04   -.975E-18 -.277E+02 0.203E+02   0.381E-10 0.573E+01 -.162E+01
   0.712E-13 -.121E+03 -.130E+03   -.942E-14 0.155E+03 0.118E+03   0.132E-18 -.333E+02 0.199E+02   -.170E-10 0.194E+00 -.736E+01
   0.711E-13 -.167E+03 -.791E+03   -.120E-13 0.199E+03 0.776E+03   -.635E-19 -.333E+02 0.198E+02   0.521E-10 0.166E+01 -.379E+01
 -----------------------------------------------------------------------------------------------
   0.708E-12 0.276E+03 -.133E+02   -.676E-14 -.284E-12 -.114E-11   -.142E-17 -.273E+03 0.175E+03   0.108E-09 0.977E+01 -.138E+03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -57.93622     32.44998         0.000000     -1.227330      0.830189
      2.00932    -47.51227     29.33748         0.000000     -0.147077      0.173809
      0.00000    -46.82212     26.22499        -0.000000     -0.159556      0.181478
      2.00932    -43.80757     27.26249        -0.000000     -0.144169      0.166517
      0.00000    -50.52682     28.29998         0.000000     -0.145726      0.163445
      0.00000    -54.23152     30.37498         0.000000     -0.159170      0.174700
      2.00932    -54.92167     33.48747        -0.000000     -0.686183     -0.025388
      0.00000    -43.11742     24.14999         0.000000     -0.153448      0.109055
      2.00932    -51.21697     31.41248        -0.000000     -0.206926      0.244423
      0.00000    -39.41272     22.07500         0.000000     -0.894537      1.032491
      2.00932    -36.39817     23.11249         0.000000     -2.623884      1.230439
      2.00932    -40.10287     25.18749         0.000000     -0.153110      0.174519
      0.00000    -51.47992     28.83382        -0.000000     -0.066379     -0.766283
      2.00932    -52.17007     31.94631         0.000000     -0.164231     -0.659740
      2.00932    -48.46537     29.87131         0.000000     -0.038659     -0.781611
      0.00000    -47.77522     26.75882         0.000000     -0.041557     -0.772142
      0.00000    -58.88932     32.98381         0.000000      0.388461     -0.877729
      0.00000    -40.36582     22.60883         0.000000     -0.404558     -0.685336
      2.00932    -44.76067     27.79632         0.000000     -0.039285     -0.775563
      0.00000    -44.07052     24.68382         0.000000     -0.032422     -0.783729
      2.00932    -37.35127     23.64633         0.000000     -0.119339     -0.614960
      2.00932    -55.87477     34.02131        -0.000000      0.066907     -0.491705
      0.00000    -55.18462     30.90881        -0.000000     -0.005494     -0.761059
      2.00932    -41.05597     25.72132         0.000000     -0.069333     -0.756431
      0.00000    -53.21952     29.80816         0.000000      0.200992      0.589724
      2.00932    -50.20497     30.84566        -0.000000      0.304800      0.580146
      2.00932    -42.79557     26.69567        -0.000000      0.216411      0.598617
      0.00000    -49.51482     27.73317        -0.000000      0.212453      0.593107
      0.00000    -56.92422     31.88316         0.000000      0.718419      0.300737
      0.00000    -45.81012     25.65817         0.000000      0.214330      0.595947
      2.00932    -39.09087     24.62067        -0.000000      0.192208      0.582503
      0.00000    -42.10542     23.58317        -0.000000      0.326457      0.539892
      2.00932    -35.38617     22.54568        -0.000000      2.776649     -0.908512
      0.00000    -38.40072     21.50818         0.000000      1.445126     -0.410412
      2.00932    -46.50027     28.77066         0.000000      0.201135      0.592871
      2.00932    -53.90967     32.92066         0.000000      0.418026      0.615993
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     12.857982     23.322612


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -239.21653732 eV

  energy  without entropy=     -239.21653732  energy(sigma->0) =     -239.21653732
 


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


    POTLOK:  cpu time      1.5796: real time      1.5876


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


 writing wavefunctions
     LOOP+:  cpu time  23410.8387: real time  23599.9008
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.421153;  120.000000 electrons
         Band energy:-0.158837E+04;  BLOECHL correction:   -0.005386

 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):    23507.225
                            User time (sec):    23064.526
                          System time (sec):      442.698
                         Elapsed time (sec):    23697.323
  
                   Maximum memory used (kb):     1147576.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2213368
                          Major page faults:          127
                 Voluntary context switches:         1410
