 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.23  02:44:54
 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  0.591-  17 1.09  29 1.16
   2  0.500  0.500  0.539-  15 1.09  35 1.16
   3  0.000  0.000  0.487-  16 1.09  30 1.16
   4  0.500  0.500  0.504-  19 1.09  27 1.16
   5  0.000  0.000  0.522-  13 1.09  28 1.16
   6  0.000  0.000  0.556-  23 1.09  25 1.16
   7  0.500  0.500  0.608-  22 1.09  36 1.16
   8  0.000  0.000  0.452-  20 1.09  32 1.16
   9  0.500  0.500  0.574-  14 1.09  26 1.16
  10  0.000  0.000  0.417-  18 1.09  34 1.16
  11  0.500  0.500  0.435-  21 1.09  33 1.16
  12  0.500  0.500  0.469-  24 1.09  31 1.16
  13  0.000  0.000  0.531-   5 1.09
  14  0.500  0.500  0.583-   9 1.09
  15  0.500  0.500  0.548-   2 1.09
  16  0.000  0.000  0.496-   3 1.09
  17  0.000  0.000  0.600-   1 1.09
  18  0.000  0.000  0.426-  10 1.09
  19  0.500  0.500  0.513-   4 1.09
  20  0.000  0.000  0.461-   8 1.09
  21  0.500  0.500  0.444-  11 1.09
  22  0.500  0.500  0.617-   7 1.09
  23  0.000  0.000  0.565-   6 1.09
  24  0.500  0.500  0.478-  12 1.09
  25  0.000  0.000  0.547-   6 1.16
  26  0.500  0.500  0.564-   9 1.16
  27  0.500  0.500  0.495-   4 1.16
  28  0.000  0.000  0.512-   5 1.16
  29  0.000  0.000  0.582-   1 1.16
  30  0.000  0.000  0.477-   3 1.16
  31  0.500  0.500  0.460-  12 1.16
  32  0.000  0.000  0.443-   8 1.16
  33  0.500  0.500  0.425-  11 1.16
  34  0.000  0.000  0.408-  10 1.16
  35  0.500  0.500  0.529-   2 1.16
  36  0.500  0.500  0.599-   7 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.3952662380
 B/A-ratio  =     0.5062767150
 C/A-ratio  =     5.5690107245
 COS(beta)  =    -0.0435139878
  
  Lattice vectors:
  
 A1 = (   9.3952662380,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -2.2767535955,   0.0000000000, -52.2727796546)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2336.0478

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

  length of vectors
     9.395266238  4.756604528122.209975605     0.248841019  0.210234001  0.019130416

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

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

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

  Length of vectors
     0.049768204  0.042046800  0.019130416

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

 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
  0.021287  0.000000  0.044986      2.000000
  0.042575  0.000000  0.089972      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.021287  0.042047  0.044986      4.000000
  0.042575  0.042047  0.089972      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.021287  0.084094  0.044986      4.000000
  0.042575  0.084094  0.089972      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  29325
   dimension x,y,z NGX =    96 NGY =   48 NGZ = 1200
   dimension x,y,z NGXF=   192 NGYF=   96 NGZF= 2400
   support grid    NGXF=   192 NGYF=   96 NGZF= 2400
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.99, 16.78, 16.32 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.97, 33.55, 32.65 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.98 11.64298.94*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     120.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -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.               =      64.89       437.90
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.608566  1.150024  5.038960  0.370353
  Thomas-Fermi vector in A             =   1.663443
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           20
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     2336.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  length of vectors
     9.395266238  4.756604528122.209975605     0.248841019  0.210234001  0.019130416


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2336.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.02128732  0.00000000  0.04498582       0.080
   0.04257463  0.00000000  0.08997165       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02128732  0.04204680  0.04498582       0.160
   0.04257463  0.04204680  0.08997165       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02128732  0.08409360  0.04498582       0.160
   0.04257463  0.08409360  0.08997165       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000 -0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000 -0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000 -0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.59108015
   0.50000000  0.50000000  0.53896219
   0.00000000  0.00000000  0.48684423
   0.50000000  0.50000000  0.50421688
   0.00000000  0.00000000  0.52158954
   0.00000000  0.00000000  0.55633484
   0.50000000  0.50000000  0.60845280
   0.00000000  0.00000000  0.45209892
   0.50000000  0.50000000  0.57370750
   0.00000000  0.00000000  0.41735362
   0.50000000  0.50000000  0.43472627
   0.50000000  0.50000000  0.46947158
   0.00000000  0.00000000  0.53052842
   0.50000000  0.50000000  0.58264638
   0.50000000  0.50000000  0.54790108
   0.00000000  0.00000000  0.49578312
   0.00000000  0.00000000  0.60001903
   0.00000000  0.00000000  0.42629250
   0.50000000  0.50000000  0.51315577
   0.00000000  0.00000000  0.46103781
   0.50000000  0.50000000  0.44366516
   0.50000000  0.50000000  0.61739169
   0.00000000  0.00000000  0.56527373
   0.50000000  0.50000000  0.47841046
   0.00000000  0.00000000  0.54684362
   0.50000000  0.50000000  0.56421627
   0.50000000  0.50000000  0.49472566
   0.00000000  0.00000000  0.51209831
   0.00000000  0.00000000  0.58158892
   0.00000000  0.00000000  0.47735300
   0.50000000  0.50000000  0.45998035
   0.00000000  0.00000000  0.44260770
   0.50000000  0.50000000  0.42523504
   0.00000000  0.00000000  0.40786239
   0.50000000  0.50000000  0.52947096
   0.50000000  0.50000000  0.59896157
 
 position of ions in cartesian coordinates  (Angst):
 -65.29452065  0.00000000 30.89740243
 -54.83960203  2.37830226 28.17305182
 -53.77994965  0.00000000 25.44870121
 -51.00141170  2.37830226 26.35681808
 -57.61813998  0.00000000 27.26493495
 -61.45633032  0.00000000 29.08116869
 -62.51598270  2.37830226 31.80551930
 -49.94175932  0.00000000 23.63246748
 -58.67779236  2.37830226 29.98928556
 -46.10356898  0.00000000 21.81623374
 -43.32503103  2.37830226 22.72435061
 -47.16322136  2.37830226 24.54058435
 -58.60558678  0.00000000 27.73219531
 -59.66523916  2.37830226 30.45654592
 -55.82704882  2.37830226 28.64031218
 -54.76739644  0.00000000 25.91596157
 -66.28196744  0.00000000 31.36466279
 -47.09101578  0.00000000 22.28349409
 -51.98885849  2.37830226 26.82407844
 -50.92920611  0.00000000 24.09972783
 -44.31247782  2.37830226 23.19161096
 -63.50342949  2.37830226 32.27277965
 -62.44377711  0.00000000 29.54842905
 -48.15066816  2.37830226 25.00784470
 -60.40786814  0.00000000 28.58503582
 -57.62933019  2.37830226 29.49315269
 -49.95294952  2.37830226 25.86068522
 -56.56967781  0.00000000 26.76880208
 -64.24605847  0.00000000 30.40126956
 -52.73148747  0.00000000 24.95256835
 -46.11475919  2.37830226 24.04445148
 -48.89329714  0.00000000 23.13633461
 -42.27656885  2.37830226 22.22821774
 -45.05510681  0.00000000 21.32010087
 -53.79113985  2.37830226 27.67691895
 -61.46752052  2.37830226 31.30938643
 


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


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

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

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


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   581934. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      82575. kBytes
   fftplans  :     133557. kBytes
   grid      :     232372. kBytes
   one-center:         27. kBytes
   wavefun   :     103403. kBytes
 
     INWAV:  cpu time      5.1596: real time      5.1924
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =597
  (NGX  =192   NGY  = 96   NGZ  =***)
  gives a total of 617895 points

 initial charge density was supplied:
 number of electron     120.0000002 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1744 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0019: real time      0.0019


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




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


    POTLOK:  cpu time      1.9519: real time      1.9623
    SETDIJ:  cpu time      0.0095: real time      0.0099
     EDDAV:  cpu time     48.3456: real time     48.6957
 BZINTS: Fermi energy:   -5.385198;  120.000000 electrons
         Band energy:-0.158149E+04;  BLOECHL correction:   -0.011358
       DOS:  cpu time      0.0102: real time      0.0103
    CHARGE:  cpu time      4.5200: real time      4.5465
    MIXING:  cpu time      0.0684: real time      0.0688
    --------------------------------------------
      LOOP:  cpu time     54.9057: real time     55.2935

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2374307E+03  (-0.1260989E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4307190 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.439549      0.000000     -0.681196 electrons x Angstroem
 Tr[quadrupol]     -1428.392602

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178499 eV
 added-field ion interaction         16.375729 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31140E+00    rms(broyden)= 0.31140E+00
  rms(prec ) = 0.40430E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.64176234
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81132.95569811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18199462
  PAW double counting   =     10802.42833765   -10827.30646209
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1581.48501780
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43067258 eV

  energy without entropy =     -237.43067258  energy(sigma->0) =     -237.43067258


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




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


    POTLOK:  cpu time      1.9398: real time      1.9508
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     50.0145: real time     50.3977
 BZINTS: Fermi energy:   -7.160262;  120.000000 electrons
         Band energy:-0.160027E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      4.3881: real time      4.4136
    MIXING:  cpu time      0.0697: real time      0.0700
    --------------------------------------------
      LOOP:  cpu time     56.4208: real time     56.8408

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1010818E+01  (-0.6161603E+01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5917474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.223873      0.000000     -0.105937 electrons x Angstroem
 Tr[quadrupol]     -1410.358781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004317 eV
 added-field ion interaction          2.546685 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31325E+00    rms(broyden)= 0.31325E+00
  rms(prec ) = 0.32325E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4820
  0.4820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.98690083
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81100.71122737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.27827011
  PAW double counting   =     10746.38288331   -10771.16938093
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.27334783
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.44149108 eV

  energy without entropy =     -238.44149108  energy(sigma->0) =     -238.44149108


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




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


    POTLOK:  cpu time      1.9397: real time      1.9500
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     53.4266: real time     53.8286
 BZINTS: Fermi energy:   -6.934412;  120.000000 electrons
         Band energy:-0.159310E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      4.4009: real time      4.4297
    MIXING:  cpu time      0.0713: real time      0.0717
    --------------------------------------------
      LOOP:  cpu time     59.8487: real time     60.2904

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.3552030E+00  (-0.8129833E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5470263 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.290466      0.000000     -0.137449 electrons x Angstroem
 Tr[quadrupol]     -1410.652374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007267 eV
 added-field ion interaction          3.304227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17262E+00    rms(broyden)= 0.17262E+00
  rms(prec ) = 0.18205E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6479
  0.6479  0.6479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.74149282
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81108.66120922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.72825756
  PAW double counting   =     10766.63434357   -10791.49551309
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.09807049
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -238.08628803 eV

  energy without entropy =     -238.08628803  energy(sigma->0) =     -238.08628803


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




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


    POTLOK:  cpu time      1.9310: real time      1.9463
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.7412: real time     50.1615
 BZINTS: Fermi energy:   -6.667442;  120.000000 electrons
         Band energy:-0.158919E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      4.3857: real time      4.4143
    MIXING:  cpu time      0.0681: real time      0.0687
    --------------------------------------------
      LOOP:  cpu time     56.1345: real time     56.5994

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1727483E+00  (-0.2474175E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5336262 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.374274      0.000000     -0.177107 electrons x Angstroem
 Tr[quadrupol]     -1411.068843

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.012066 eV
 added-field ion interaction          4.257589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95706E-01    rms(broyden)= 0.95706E-01
  rms(prec ) = 0.10635E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  0.6066  0.9004  0.9004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.69005553
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.55792059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.96172122
  PAW double counting   =     10778.36740868   -10803.24780872
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1589.19140663
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.91353972 eV

  energy without entropy =     -237.91353972  energy(sigma->0) =     -237.91353972


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




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


    POTLOK:  cpu time      1.9396: real time      1.9527
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     50.7563: real time     51.1487
 BZINTS: Fermi energy:   -6.456155;  120.000000 electrons
         Band energy:-0.158714E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      4.3795: real time      4.4111
    MIXING:  cpu time      0.0686: real time      0.0689
    --------------------------------------------
      LOOP:  cpu time     57.1527: real time     57.5901

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1067246E+00  (-0.9099003E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5296622 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.467997      0.000000     -0.221456 electrons x Angstroem
 Tr[quadrupol]     -1411.583414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.018865 eV
 added-field ion interaction          5.323740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62738E-01    rms(broyden)= 0.62738E-01
  rms(prec ) = 0.74586E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8285
  1.0629  1.0629  0.5940  0.5940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.74940682
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.66351448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07563972
  PAW double counting   =     10788.80689038   -10813.69572726
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.14392115
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.80681516 eV

  energy without entropy =     -237.80681516  energy(sigma->0) =     -237.80681516


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




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


    POTLOK:  cpu time      1.9385: real time      1.9487
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     50.7402: real time     51.1435
 BZINTS: Fermi energy:   -6.288405;  120.000000 electrons
         Band energy:-0.158627E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      4.3663: real time      4.3950
    MIXING:  cpu time      0.0762: real time      0.0770
    --------------------------------------------
      LOOP:  cpu time     57.1299: real time     57.5728

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5382866E-01  (-0.1619405E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5278007 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.530112      0.000000     -0.250849 electrons x Angstroem
 Tr[quadrupol]     -1411.961622

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.024206 eV
 added-field ion interaction          6.030336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52464E-01    rms(broyden)= 0.52464E-01
  rms(prec ) = 0.64802E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0097
  1.4808  1.4808  0.7426  0.7426  0.6013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.45066315
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.22920595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.12369684
  PAW double counting   =     10794.79167867   -10819.68294766
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.27128235
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.75298650 eV

  energy without entropy =     -237.75298650  energy(sigma->0) =     -237.75298650


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




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


    POTLOK:  cpu time      1.9722: real time      1.9829
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     52.2844: real time     52.7141
 BZINTS: Fermi energy:   -6.056583;  120.000000 electrons
         Band energy:-0.158504E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      4.3764: real time      4.4063
    MIXING:  cpu time      0.0742: real time      0.0747
    --------------------------------------------
      LOOP:  cpu time     58.7156: real time     59.1865

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.9523720E-01  (-0.1372746E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5238755 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.655200      0.000000     -0.310041 electrons x Angstroem
 Tr[quadrupol]     -1412.790592

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.036977 eV
 added-field ion interaction          7.453284 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44311E-01    rms(broyden)= 0.44311E-01
  rms(prec ) = 0.56377E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1005
  1.8355  1.8355  0.8250  0.8250  0.6411  0.6411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        34.86083949
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.83906677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18604128
  PAW double counting   =     10802.88389321   -10827.77667527
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.03719204
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.65774930 eV

  energy without entropy =     -237.65774930  energy(sigma->0) =     -237.65774930


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




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


    POTLOK:  cpu time      1.9484: real time      1.9585
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     50.7883: real time     51.1784
 BZINTS: Fermi energy:   -5.864161;  120.000000 electrons
         Band energy:-0.158424E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      4.3680: real time      4.3929
    MIXING:  cpu time      0.0755: real time      0.0758
    --------------------------------------------
      LOOP:  cpu time     57.1890: real time     57.6144

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.7331832E-01  (-0.1857855E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5222098 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.761160      0.000000     -0.360181 electrons x Angstroem
 Tr[quadrupol]     -1413.554611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.049904 eV
 added-field ion interaction          8.658649 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36285E-01    rms(broyden)= 0.36285E-01
  rms(prec ) = 0.48265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0592
  1.9375  1.9375  0.8486  0.8486  0.5821  0.6302  0.6302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.05327784
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.79045840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.22006571
  PAW double counting   =     10806.80089953   -10831.69125307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.24137339
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58443097 eV

  energy without entropy =     -237.58443097  energy(sigma->0) =     -237.58443097


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




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


    POTLOK:  cpu time      1.9483: real time      1.9590
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time     52.8926: real time     53.3247
 BZINTS: Fermi energy:   -5.784466;  120.000000 electrons
         Band energy:-0.158402E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      4.3668: real time      4.3977
    MIXING:  cpu time      0.0769: real time      0.0774
    --------------------------------------------
      LOOP:  cpu time     59.2976: real time     59.7719

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.4330013E-01  (-0.7062348E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5206723 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.835485      0.000000     -0.395352 electrons x Angstroem
 Tr[quadrupol]     -1414.214646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.060126 eV
 added-field ion interaction          9.504136 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32782E-01    rms(broyden)= 0.32782E-01
  rms(prec ) = 0.44550E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1931
  2.3745  2.3745  1.0107  1.0107  0.6483  0.6483  0.7391  0.7391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.88854267
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.80672249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21941300
  PAW double counting   =     10805.63221160   -10830.51852335
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.02046308
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.54113085 eV

  energy without entropy =     -237.54113085  energy(sigma->0) =     -237.54113085


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




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


    POTLOK:  cpu time      1.9492: real time      1.9600
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.9961: real time     49.3495
 BZINTS: Fermi energy:   -5.511354;  120.000000 electrons
         Band energy:-0.158340E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      4.3514: real time      4.3953
    MIXING:  cpu time      0.0789: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time     55.3840: real time     55.7926

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1073623E+00  (-0.1918208E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5176791 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036841      0.000000     -0.490634 electrons x Angstroem
 Tr[quadrupol]     -1416.022707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.092599 eV
 added-field ion interaction         11.794680 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32024E-01    rms(broyden)= 0.32024E-01
  rms(prec ) = 0.41907E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3096
  2.9821  2.9821  1.1683  1.1683  0.7820  0.7820  0.6542  0.6542  0.6126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.14661413
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.58365539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.21966710
  PAW double counting   =     10805.09008559   -10829.96794078
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.40295004
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43376859 eV

  energy without entropy =     -237.43376859  energy(sigma->0) =     -237.43376859


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




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


    POTLOK:  cpu time      1.9562: real time      1.9673
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     50.5080: real time     50.8953
 BZINTS: Fermi energy:   -5.284844;  120.000000 electrons
         Band energy:-0.158271E+04;  BLOECHL correction:   -0.006817
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4951: real time      4.5235
    MIXING:  cpu time      0.0833: real time      0.0838
    --------------------------------------------
      LOOP:  cpu time     57.0570: real time     57.4844

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1075774E-01  (-0.6519158E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4707986 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.230902      0.000000     -0.582463 electrons x Angstroem
 Tr[quadrupol]     -1417.878675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130506 eV
 added-field ion interaction         14.002240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42638E+00    rms(broyden)= 0.42638E+00
  rms(prec ) = 0.48591E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1242
  2.7740  2.7740  1.1298  1.1298  0.7671  0.7671  0.6387  0.6387  0.5840  0.0385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.31626716
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.47376157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.23173262
  PAW double counting   =     10805.02435673   -10829.89476443
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.71276764
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44452633 eV

  energy without entropy =     -237.44452633  energy(sigma->0) =     -237.44452633


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




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


    POTLOK:  cpu time      1.9453: real time      1.9595
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     46.3248: real time     46.7195
 BZINTS: Fermi energy:   -5.490269;  120.000000 electrons
         Band energy:-0.158350E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      4.3641: real time      4.3903
    MIXING:  cpu time      0.0843: real time      0.0852
    --------------------------------------------
      LOOP:  cpu time     52.7276: real time     53.1635

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.1824822E-01  (-0.1620331E+00)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5183675 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.062662      0.000000     -0.502852 electrons x Angstroem
 Tr[quadrupol]     -1416.402610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097269 eV
 added-field ion interaction         12.088409 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32223E-01    rms(broyden)= 0.32192E-01
  rms(prec ) = 0.41481E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1537
  3.1476  3.1476  1.2203  1.2203  0.8114  0.8114  0.6718  0.6718  0.6160  0.3297
  0.0430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.43567300
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.75552670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20736497
  PAW double counting   =     10803.23708765   -10828.11423497
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.50105287
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42627811 eV

  energy without entropy =     -237.42627811  energy(sigma->0) =     -237.42627811


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




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


    POTLOK:  cpu time      1.9498: real time      1.9600
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.4992: real time     47.8433
 BZINTS: Fermi energy:   -5.404057;  120.000000 electrons
         Band energy:-0.158334E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      4.3754: real time      4.4043
    MIXING:  cpu time      0.0880: real time      0.0885
    --------------------------------------------
      LOOP:  cpu time     53.9208: real time     54.3044

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.3574906E-01  (-0.3789200E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5174799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.151745      0.000000     -0.545006 electrons x Angstroem
 Tr[quadrupol]     -1417.444692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114260 eV
 added-field ion interaction         13.101780 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35704E-01    rms(broyden)= 0.35703E-01
  rms(prec ) = 0.43984E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2506
  3.6578  3.6578  1.3939  1.3939  0.8943  0.8943  0.7098  0.7098  0.6236  0.6236
  0.4059  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.43205249
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81127.87387956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19759015
  PAW double counting   =     10803.17086734   -10828.04652315
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.33504712
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39052905 eV

  energy without entropy =     -237.39052905  energy(sigma->0) =     -237.39052905


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




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


    POTLOK:  cpu time      1.9536: real time      1.9645
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     51.4940: real time     51.8686
 BZINTS: Fermi energy:   -5.431970;  120.000000 electrons
         Band energy:-0.158340E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      4.3643: real time      4.3899
    MIXING:  cpu time      0.0908: real time      0.0913
    --------------------------------------------
      LOOP:  cpu time     57.9113: real time     58.3230

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.5096637E-03  (-0.1056979E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5181063 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.166734      0.000000     -0.552099 electrons x Angstroem
 Tr[quadrupol]     -1417.868381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117254 eV
 added-field ion interaction         13.272288 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38194E-01    rms(broyden)= 0.38194E-01
  rms(prec ) = 0.46223E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2791
  3.9139  3.9139  1.5198  1.5198  0.9480  0.9480  0.7535  0.7535  0.6617  0.6617
  0.5995  0.3923  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.59956683
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81127.96187987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18836720
  PAW double counting   =     10802.73529956   -10827.61313926
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.40264464
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39001938 eV

  energy without entropy =     -237.39001938  energy(sigma->0) =     -237.39001938


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




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


    POTLOK:  cpu time      1.9545: real time      1.9660
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     53.2262: real time     53.6462
 BZINTS: Fermi energy:   -5.443791;  120.000000 electrons
         Band energy:-0.158339E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      4.3697: real time      4.3968
    MIXING:  cpu time      0.0950: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time     59.6542: real time     60.1133

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.4256189E-02  (-0.2672756E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5178856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.188382      0.000000     -0.562343 electrons x Angstroem
 Tr[quadrupol]     -1418.340090

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121645 eV
 added-field ion interaction         13.518549 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39663E-01    rms(broyden)= 0.39663E-01
  rms(prec ) = 0.47555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4004
  4.5594  4.5594  1.7693  1.7693  1.0745  1.0745  0.8242  0.8242  0.7117  0.7117
  0.6420  0.6420  0.4002  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.84143659
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.20483338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18392461
  PAW double counting   =     10802.95660840   -10827.83580116
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.39150907
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38576320 eV

  energy without entropy =     -237.38576320  energy(sigma->0) =     -237.38576320


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




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


    POTLOK:  cpu time      1.9574: real time      1.9679
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.6389: real time     49.9976
 BZINTS: Fermi energy:   -5.402919;  120.000000 electrons
         Band energy:-0.158338E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      4.3639: real time      4.3900
    MIXING:  cpu time      0.0988: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     56.0676: real time     56.4639

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.6427109E-02  (-0.1352029E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5178459 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.213159      0.000000     -0.574067 electrons x Angstroem
 Tr[quadrupol]     -1418.817931

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126770 eV
 added-field ion interaction         13.800403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40825E-01    rms(broyden)= 0.40825E-01
  rms(prec ) = 0.48572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5743
  5.5875  5.5875  2.1043  2.1043  1.2024  1.2024  0.9060  0.9060  0.7674  0.7674
  0.7025  0.7025  0.6334  0.3988  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.11816492
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.48190590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17877746
  PAW double counting   =     10802.74390196   -10827.62271990
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.37996543
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37933609 eV

  energy without entropy =     -237.37933609  energy(sigma->0) =     -237.37933609


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




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


    POTLOK:  cpu time      1.9528: real time      1.9653
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     48.8003: real time     49.1823
 BZINTS: Fermi energy:   -5.427732;  120.000000 electrons
         Band energy:-0.158332E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      4.3583: real time      4.4103
    MIXING:  cpu time      0.1030: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time     55.2227: real time     55.6698

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.4641521E-02  (-0.7910258E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5178843 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.235238      0.000000     -0.584515 electrons x Angstroem
 Tr[quadrupol]     -1419.352262

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.131427 eV
 added-field ion interaction         14.051567 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41521E-01    rms(broyden)= 0.41521E-01
  rms(prec ) = 0.49254E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6634
  6.2250  6.2250  2.3795  2.3795  1.3056  1.3056  0.9666  0.9666  0.8111  0.8111
  0.7327  0.7327  0.6656  0.6656  0.3990  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.36467257
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.77903174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17607455
  PAW double counting   =     10802.60922307   -10827.48776539
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.32227843
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37469456 eV

  energy without entropy =     -237.37469456  energy(sigma->0) =     -237.37469456


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




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


    POTLOK:  cpu time      1.9443: real time      1.9549
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.7062: real time     49.0743
 BZINTS: Fermi energy:   -5.440448;  120.000000 electrons
         Band energy:-0.158317E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      4.3721: real time      4.4031
    MIXING:  cpu time      0.1067: real time      0.1072
    --------------------------------------------
      LOOP:  cpu time     55.1380: real time     55.5483

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.8905165E-02  (-0.1237526E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5177359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.269170      0.000000     -0.600572 electrons x Angstroem
 Tr[quadrupol]     -1420.120582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.138747 eV
 added-field ion interaction         14.437561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41848E-01    rms(broyden)= 0.41848E-01
  rms(prec ) = 0.49571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7942
  7.1347  7.1347  2.8089  2.8089  1.4270  1.4270  1.0363  1.0363  0.8460  0.8460
  0.7538  0.7538  0.7049  0.7049  0.6373  0.3989  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.74334751
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.29889715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17455731
  PAW double counting   =     10802.58095640   -10827.45904452
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.17111975
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36578940 eV

  energy without entropy =     -237.36578940  energy(sigma->0) =     -237.36578940


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




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


    POTLOK:  cpu time      1.9605: real time      1.9709
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     49.0617: real time     49.4054
 BZINTS: Fermi energy:   -5.388319;  120.000000 electrons
         Band energy:-0.158287E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      4.3746: real time      4.4016
    MIXING:  cpu time      0.1113: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time     55.5164: real time     55.8983

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1509602E-01  (-0.3945426E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5174339 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.326747      0.000000     -0.627818 electrons x Angstroem
 Tr[quadrupol]     -1421.472694

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151621 eV
 added-field ion interaction         15.092540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42193E-01    rms(broyden)= 0.42193E-01
  rms(prec ) = 0.49897E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9399
  8.1617  8.1617  3.2284  3.2284  1.5877  1.5877  1.1094  1.1094  0.9088  0.9088
  0.8055  0.8055  0.7509  0.7509  0.7205  0.6519  0.3989  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.38545201
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.22731240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17185272
  PAW double counting   =     10802.26778746   -10827.14485396
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.86803002
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35069338 eV

  energy without entropy =     -237.35069338  energy(sigma->0) =     -237.35069338


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




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


    POTLOK:  cpu time      1.9673: real time      1.9807
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.9076: real time     50.2975
 BZINTS: Fermi energy:   -5.399755;  120.000000 electrons
         Band energy:-0.158241E+04;  BLOECHL correction:   -0.008632
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4481: real time      4.4808
    MIXING:  cpu time      0.1151: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     56.4525: real time     56.8893

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2817643E-01  (-0.3302955E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4985155 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393906      0.000000     -0.659597 electrons x Angstroem
 Tr[quadrupol]     -1423.288686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167359 eV
 added-field ion interaction         15.856511 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37408E-01    rms(broyden)= 0.37407E-01
  rms(prec ) = 0.55706E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7879
  7.7950  7.7950  3.1142  3.1142  1.5758  1.5758  1.1036  1.1036  0.9000  0.9000
  0.7984  0.7984  0.7452  0.7452  0.7126  0.6523  0.3989  0.0985  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13368403
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81131.45641101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16863869
  PAW double counting   =     10801.93573046   -10826.81183613
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.41308665
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37886981 eV

  energy without entropy =     -237.37886981  energy(sigma->0) =     -237.37886981


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




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


    POTLOK:  cpu time      1.9666: real time      1.9771
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     47.2516: real time     47.5944
 BZINTS: Fermi energy:   -5.380325;  120.000000 electrons
         Band energy:-0.158257E+04;  BLOECHL correction:   -0.018735
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.5015: real time      4.5282
    MIXING:  cpu time      0.1203: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time     53.8545: real time     54.2353

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.6042915E-01  (-0.1643832E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4507687 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.410690      0.000000     -0.667539 electrons x Angstroem
 Tr[quadrupol]     -1423.122632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171414 eV
 added-field ion interaction         16.047436 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27619E+00    rms(broyden)= 0.27619E+00
  rms(prec ) = 0.33888E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6960
  7.7882  7.7882  3.1091  3.1091  1.5742  1.5742  1.1040  1.1040  0.9006  0.9006
  0.7988  0.7988  0.7455  0.7455  0.7123  0.6523  0.3989  0.0249  0.0470  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.32055546
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81131.54527400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16808465
  PAW double counting   =     10801.97303498   -10826.84844897
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.57166188
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43929897 eV

  energy without entropy =     -237.43929897  energy(sigma->0) =     -237.43929897


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




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


    POTLOK:  cpu time      1.9646: real time      1.9788
    SETDIJ:  cpu time      0.0063: real time      0.0064
     EDDAV:  cpu time     51.0697: real time     51.4515
 BZINTS: Fermi energy:   -5.379083;  120.000000 electrons
         Band energy:-0.158259E+04;  BLOECHL correction:   -0.018440
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4812: real time      4.5100
    MIXING:  cpu time      0.1248: real time      0.1256
    --------------------------------------------
      LOOP:  cpu time     57.6553: real time     58.0812

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2506625E-03  (-0.3580399E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4508776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.410037      0.000000     -0.667230 electrons x Angstroem
 Tr[quadrupol]     -1423.073261

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171255 eV
 added-field ion interaction         16.040003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27823E+00    rms(broyden)= 0.27823E+00
  rms(prec ) = 0.34069E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6261
  7.6992  7.6992  3.1106  3.1106  1.5831  1.5831  1.1041  1.1041  0.8999  0.8999
  0.7977  0.7977  0.7443  0.7443  0.7107  0.6521  0.3989  0.2170  0.0458  0.2030
  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.31328083
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81131.51954022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16807235
  PAW double counting   =     10801.99258371   -10826.86789602
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.58995976
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43904830 eV

  energy without entropy =     -237.43904830  energy(sigma->0) =     -237.43904830


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




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


    POTLOK:  cpu time      1.9653: real time      1.9763
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     49.0305: real time     49.4195
 BZINTS: Fermi energy:   -5.382698;  120.000000 electrons
         Band energy:-0.158259E+04;  BLOECHL correction:   -0.018200
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4921: real time      4.5176
    MIXING:  cpu time      0.1320: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time     55.6347: real time     56.0618

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.3321876E-01  (-0.3201749E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4829785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400325      0.000000     -0.662635 electrons x Angstroem
 Tr[quadrupol]     -1422.983333

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168904 eV
 added-field ion interaction         15.929532 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12842E+00    rms(broyden)= 0.12842E+00
  rms(prec ) = 0.15613E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5494
  7.6272  7.6272  3.1027  3.1027  1.5843  1.5843  1.1043  1.1043  0.8966  0.8966
  0.7897  0.7897  0.7315  0.7315  0.6799  0.6629  0.3989  0.1632  0.2108  0.2108
  0.0455  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20516038
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81131.38134301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16749864
  PAW double counting   =     10801.96391167   -10826.83942357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.58604446
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40582954 eV

  energy without entropy =     -237.40582954  energy(sigma->0) =     -237.40582954


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




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


    POTLOK:  cpu time      1.9654: real time      1.9774
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.2904: real time     46.6347
 BZINTS: Fermi energy:   -5.409298;  120.000000 electrons
         Band energy:-0.158255E+04;  BLOECHL correction:   -0.007861
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4442: real time      4.4721
    MIXING:  cpu time      0.1338: real time      0.1345
    --------------------------------------------
      LOOP:  cpu time     52.8482: real time     53.2331

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4673988E-01  (-0.3090480E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4989773 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.378154      0.000000     -0.652143 electrons x Angstroem
 Tr[quadrupol]     -1422.932527

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163598 eV
 added-field ion interaction         15.677325 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35935E-01    rms(broyden)= 0.35930E-01
  rms(prec ) = 0.55325E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4949
  7.6410  7.6410  3.1083  3.1083  1.5894  1.5894  1.1072  1.1072  0.8983  0.8983
  0.7891  0.7891  0.7293  0.7293  0.6693  0.6693  0.3989  0.2583  0.2583  0.2065
  0.1077  0.0452  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.95825949
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81131.12610170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16641696
  PAW double counting   =     10801.46133439   -10826.33718640
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.54622321
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35908967 eV

  energy without entropy =     -237.35908967  energy(sigma->0) =     -237.35908967


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




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


    POTLOK:  cpu time      1.9625: real time      1.9744
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     45.9916: real time     46.3433
 BZINTS: Fermi energy:   -5.393509;  120.000000 electrons
         Band energy:-0.158269E+04;  BLOECHL correction:   -0.008598
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      4.4539: real time      4.4797
    MIXING:  cpu time      0.1405: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time     52.5626: real time     52.9526

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1751457E-01  (-0.1841726E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4954731 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389360      0.000000     -0.657446 electrons x Angstroem
 Tr[quadrupol]     -1422.738310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166269 eV
 added-field ion interaction         15.804795 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52044E-01    rms(broyden)= 0.52044E-01
  rms(prec ) = 0.71450E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4543
  7.5452  7.5452  3.0583  3.0583  1.5688  1.5688  1.1003  1.1003  0.8966  0.8966
  0.7904  0.7904  0.7321  0.7321  0.6820  0.6614  0.4977  0.4977  0.3989  0.2756
  0.2756  0.1435  0.0453  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.08305861
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81131.13117077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16758047
  PAW double counting   =     10801.52596120   -10826.40139028
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.68505427
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37660424 eV

  energy without entropy =     -237.37660424  energy(sigma->0) =     -237.37660424


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




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


    POTLOK:  cpu time      1.9654: real time      1.9769
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     47.5439: real time     47.8933
 BZINTS: Fermi energy:   -5.385033;  120.000000 electrons
         Band energy:-0.158279E+04;  BLOECHL correction:   -0.011840
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4705: real time      4.4976
    MIXING:  cpu time      0.1477: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time     54.1417: real time     54.5306

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1532675E-01  (-0.1005330E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4890488 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.395533      0.000000     -0.660367 electrons x Angstroem
 Tr[quadrupol]     -1422.627302

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167750 eV
 added-field ion interaction         15.875016 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95078E-01    rms(broyden)= 0.95077E-01
  rms(prec ) = 0.11645E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4317
  7.4313  7.4313  3.0551  3.0551  1.5731  1.5731  0.9232  1.0931  1.0931  0.8847
  0.8847  0.7785  0.7785  0.7222  0.7222  0.6662  0.6662  0.6426  0.6426  0.3989
  0.1402  0.0453  0.2975  0.2519  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.15179906
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81131.10971653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16682445
  PAW double counting   =     10801.57604217   -10826.45134129
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.78994966
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39193099 eV

  energy without entropy =     -237.39193099  energy(sigma->0) =     -237.39193099


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




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


    POTLOK:  cpu time      1.9652: real time      1.9756
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.2316: real time     47.5666
 BZINTS: Fermi energy:   -5.387606;  120.000000 electrons
         Band energy:-0.158281E+04;  BLOECHL correction:   -0.010100
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4720: real time      4.5005
    MIXING:  cpu time      0.1570: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time     53.8403: real time     54.2150

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.4935881E-02  ( 0.4206789E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4901514 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393305      0.000000     -0.659313 electrons x Angstroem
 Tr[quadrupol]     -1422.572613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167215 eV
 added-field ion interaction         15.849672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85334E-01    rms(broyden)= 0.85334E-01
  rms(prec ) = 0.10616E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3773
  7.4317  7.4317  3.0569  3.0569  1.5743  1.5743  0.9277  1.0940  1.0940  0.8852
  0.8852  0.7788  0.7788  0.7224  0.7224  0.6664  0.6664  0.6359  0.6359  0.3989
  0.2969  0.2530  0.1402  0.0427  0.0138  0.0453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.12698960
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81131.05812799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16671092
  PAW double counting   =     10801.52271080   -10826.39800172
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.81168752
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38699511 eV

  energy without entropy =     -237.38699511  energy(sigma->0) =     -237.38699511


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




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


    POTLOK:  cpu time      1.9618: real time      1.9724
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.0419: real time     45.3950
 BZINTS: Fermi energy:   -5.392083;  120.000000 electrons
         Band energy:-0.158280E+04;  BLOECHL correction:   -0.008689
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4434: real time      4.4693
    MIXING:  cpu time      0.1603: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time     51.6219: real time     52.0124

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.1628041E-01  (-0.1227917E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4950195 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.385410      0.000000     -0.655577 electrons x Angstroem
 Tr[quadrupol]     -1422.580786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165325 eV
 added-field ion interaction         15.759865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54525E-01    rms(broyden)= 0.54524E-01
  rms(prec ) = 0.73452E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3805
  7.4298  7.4298  2.9637  2.9637  1.5267  1.5267  1.1591  1.1591  0.7704  1.0702
  1.0702  0.8732  0.8732  0.7728  0.7728  0.7211  0.7211  0.6668  0.6668  0.5162
  0.5162  0.3989  0.1404  0.0453  0.0427  0.2387  0.2387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.03907254
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.96528051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16749939
  PAW double counting   =     10801.48825095   -10826.36374903
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.80091884
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37071469 eV

  energy without entropy =     -237.37071469  energy(sigma->0) =     -237.37071469


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




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


    POTLOK:  cpu time      1.9601: real time      1.9705
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.3580: real time     45.7077
 BZINTS: Fermi energy:   -5.377875;  120.000000 electrons
         Band energy:-0.158296E+04;  BLOECHL correction:   -0.013373
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4704: real time      4.4982
    MIXING:  cpu time      0.1686: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time     51.9716: real time     52.3603

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2376780E-01  (-0.2748068E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4821576 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398837      0.000000     -0.661930 electrons x Angstroem
 Tr[quadrupol]     -1422.763316

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168545 eV
 added-field ion interaction         15.912596 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13761E+00    rms(broyden)= 0.13761E+00
  rms(prec ) = 0.16503E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3293
  7.3795  7.3795  2.9533  2.9533  1.5204  1.5204  1.1871  1.1871  0.7235  1.0654
  1.0654  0.8709  0.8709  0.7712  0.7712  0.7203  0.7203  0.6672  0.6672  0.5178
  0.5178  0.3989  0.1403  0.0975  0.0453  0.2335  0.2335  0.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18858386
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.98332151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16713342
  PAW double counting   =     10801.52579271   -10826.40093650
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1582.95614529
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39448250 eV

  energy without entropy =     -237.39448250  energy(sigma->0) =     -237.39448250


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




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


    POTLOK:  cpu time      1.9587: real time      1.9692
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     49.2812: real time     49.6747
 BZINTS: Fermi energy:   -5.379674;  120.000000 electrons
         Band energy:-0.158304E+04;  BLOECHL correction:   -0.012941
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4597: real time      4.4910
    MIXING:  cpu time      0.1733: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time     55.8887: real time     56.3252

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.5448249E-02  (-0.5807884E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4872393 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.395757      0.000000     -0.660473 electrons x Angstroem
 Tr[quadrupol]     -1422.674386

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167804 eV
 added-field ion interaction         15.877566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11100E+00    rms(broyden)= 0.11100E+00
  rms(prec ) = 0.13337E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2950
  7.3304  7.3304  2.9404  2.9404  1.5144  1.5144  1.2249  1.2249  1.0648  1.0648
  0.6437  0.8726  0.8726  0.7734  0.7734  0.7230  0.7230  0.6774  0.6604  0.4267
  0.5308  0.5308  0.3989  0.1405  0.0453  0.0427  0.0948  0.2383  0.2383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.15429450
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.86144105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16662035
  PAW double counting   =     10801.47271111   -10826.34777272
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.03785723
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38903425 eV

  energy without entropy =     -237.38903425  energy(sigma->0) =     -237.38903425


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




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


    POTLOK:  cpu time      1.9578: real time      1.9693
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.4506: real time     44.7962
 BZINTS: Fermi energy:   -5.375103;  120.000000 electrons
         Band energy:-0.158307E+04;  BLOECHL correction:   -0.014488
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4651: real time      4.4922
    MIXING:  cpu time      0.1828: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time     51.0707: real time     51.4561

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1346692E-01  (-0.9996648E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4776624 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.403998      0.000000     -0.664373 electrons x Angstroem
 Tr[quadrupol]     -1422.956328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169791 eV
 added-field ion interaction         15.971310 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17168E+00    rms(broyden)= 0.17168E+00
  rms(prec ) = 0.20354E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2527
  7.3342  7.3342  2.9408  2.9408  1.5145  1.5145  1.2236  1.2236  1.0649  1.0649
  0.6470  0.8726  0.8726  0.7734  0.7734  0.7230  0.7230  0.6775  0.6604  0.5302
  0.5302  0.3576  0.3989  0.1405  0.0680  0.0453  0.0427  0.1102  0.2395  0.2395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.24605134
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.92974857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16628718
  PAW double counting   =     10801.46911358   -10826.34403433
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.07458116
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40250117 eV

  energy without entropy =     -237.40250117  energy(sigma->0) =     -237.40250117


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




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


    POTLOK:  cpu time      1.9565: real time      1.9693
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.6033: real time     46.9434
 BZINTS: Fermi energy:   -5.381785;  120.000000 electrons
         Band energy:-0.158320E+04;  BLOECHL correction:   -0.013416
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4603: real time      4.4863
    MIXING:  cpu time      0.1869: real time      0.1879
    --------------------------------------------
      LOOP:  cpu time     53.2212: real time     53.6010

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.9638861E-02  (-0.8938401E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4826887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401975      0.000000     -0.663415 electrons x Angstroem
 Tr[quadrupol]     -1422.913030

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169302 eV
 added-field ion interaction         15.948296 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13468E+00    rms(broyden)= 0.13468E+00
  rms(prec ) = 0.16167E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3148
  7.3881  7.3881  3.0082  3.0082  1.7368  1.4431  1.4431  1.5305  1.5305  0.7263
  1.0800  1.0800  0.8828  0.8828  0.7856  0.7856  0.7320  0.7320  0.6830  0.6580
  0.5759  0.5759  0.1405  0.0453  0.3989  0.3501  0.3501  0.0427  0.1635  0.3340
  0.2775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.22352668
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.77343291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16527227
  PAW double counting   =     10801.34744176   -10826.22227355
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.19780737
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39286231 eV

  energy without entropy =     -237.39286231  energy(sigma->0) =     -237.39286231


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




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


    POTLOK:  cpu time      1.9624: real time      1.9736
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.2323: real time     47.5610
 BZINTS: Fermi energy:   -5.381553;  120.000000 electrons
         Band energy:-0.158322E+04;  BLOECHL correction:   -0.013334
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.4618: real time      4.4868
    MIXING:  cpu time      0.1984: real time      0.1994
    --------------------------------------------
      LOOP:  cpu time     53.8689: real time     54.2348

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3142064E-03  (-0.1276318E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4826139 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401799      0.000000     -0.663332 electrons x Angstroem
 Tr[quadrupol]     -1422.909790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169260 eV
 added-field ion interaction         15.946293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13548E+00    rms(broyden)= 0.13548E+00
  rms(prec ) = 0.16256E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2973
  7.5445  7.5445  3.0779  3.0779  1.7445  1.3947  1.3947  1.5447  1.5447  0.7302
  1.0805  1.0805  0.8807  0.8807  0.7805  0.7805  0.7288  0.7288  0.6886  0.6557
  0.5569  0.5569  0.1405  0.4515  0.4515  0.3989  0.0453  0.0427  0.1654  0.2806
  0.2806  0.2578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.22156632
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.75077535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16516249
  PAW double counting   =     10801.35033320   -10826.22516664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.21807893
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39254811 eV

  energy without entropy =     -237.39254811  energy(sigma->0) =     -237.39254811


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




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


    POTLOK:  cpu time      1.9507: real time      1.9732
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     39.2704: real time     39.6190
 BZINTS: Fermi energy:   -5.381595;  120.000000 electrons
         Band energy:-0.158324E+04;  BLOECHL correction:   -0.013265
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      4.4675: real time      4.4931
    MIXING:  cpu time      0.1990: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time     45.9025: real time     46.3003

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.4198136E-03  (-0.2897636E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4826842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401635      0.000000     -0.663254 electrons x Angstroem
 Tr[quadrupol]     -1422.898611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169220 eV
 added-field ion interaction         15.944428 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13516E+00    rms(broyden)= 0.13516E+00
  rms(prec ) = 0.16219E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3026
  7.5396  7.5396  3.1025  3.1025  2.2096  1.4734  1.4734  1.5415  1.5415  0.7291
  1.0764  1.0764  0.8764  0.8764  0.6623  0.6623  0.7770  0.7770  0.7247  0.7247
  0.6670  0.6670  0.5321  0.5321  0.1405  0.0453  0.3989  0.0427  0.3812  0.3286
  0.3286  0.1644  0.2709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21974011
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.72461467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16507902
  PAW double counting   =     10801.34326281   -10826.21810462
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.24190175
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39212829 eV

  energy without entropy =     -237.39212829  energy(sigma->0) =     -237.39212829


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




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


    POTLOK:  cpu time      1.9542: real time      1.9659
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.4968: real time     47.8727
 BZINTS: Fermi energy:   -5.378680;  120.000000 electrons
         Band energy:-0.158371E+04;  BLOECHL correction:   -0.017688
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4926: real time      4.5186
    MIXING:  cpu time      0.2129: real time      0.2140
    --------------------------------------------
      LOOP:  cpu time     54.1710: real time     54.5857

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3385377E-01  (-0.4387738E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4519412 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416670      0.000000     -0.670369 electrons x Angstroem
 Tr[quadrupol]     -1423.002428

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172870 eV
 added-field ion interaction         16.115460 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28540E+00    rms(broyden)= 0.28540E+00
  rms(prec ) = 0.34524E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2722
  7.1185  7.1185  3.0394  3.0394  1.8110  1.8110  1.5527  1.5527  1.2143  1.2143
  0.7314  1.0873  1.0873  0.8816  0.8816  0.7055  0.7055  0.7833  0.7833  0.7286
  0.7286  0.6614  0.6614  0.5642  0.5642  0.5422  0.1405  0.0453  0.3989  0.0427
  0.1645  0.3137  0.3137  0.2677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.38712303
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81130.45911033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16396706
  PAW double counting   =     10801.23478211   -10826.10967286
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1583.70748187
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42598207 eV

  energy without entropy =     -237.42598207  energy(sigma->0) =     -237.42598207


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




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


    POTLOK:  cpu time      1.9533: real time      1.9639
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     46.8890: real time     47.2349
 BZINTS: Fermi energy:   -5.398824;  120.000000 electrons
         Band energy:-0.158418E+04;  BLOECHL correction:   -0.010822
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4615: real time      4.4903
    MIXING:  cpu time      0.2209: real time      0.2219
    --------------------------------------------
      LOOP:  cpu time     53.5391: real time     53.9255

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.6341405E-01  (-0.3607900E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4906829 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.384951      0.000000     -0.655360 electrons x Angstroem
 Tr[quadrupol]     -1422.093342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165216 eV
 added-field ion interaction         15.754640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78565E-01    rms(broyden)= 0.78562E-01
  rms(prec ) = 0.98814E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2394
  7.1172  7.1172  3.0733  3.0733  2.3738  1.5431  1.5431  1.1948  1.1948  0.7260
  1.0807  1.0807  0.7814  0.7814  0.8827  0.8827  0.7883  0.7883  0.7373  0.7373
  0.6110  0.6110  0.6839  0.6564  0.5595  0.5595  0.1405  0.5165  0.0453  0.3989
  0.0427  0.1645  0.3126  0.3126  0.2676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.03395667
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.57256282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16291406
  PAW double counting   =     10801.17528845   -10826.05079832
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.17577685
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36256801 eV

  energy without entropy =     -237.36256801  energy(sigma->0) =     -237.36256801


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




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


    POTLOK:  cpu time      1.9504: real time      1.9629
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     46.8765: real time     47.2484
 BZINTS: Fermi energy:   -5.400027;  120.000000 electrons
         Band energy:-0.158453E+04;  BLOECHL correction:   -0.011633
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4519: real time      4.4871
    MIXING:  cpu time      0.2295: real time      0.2309
    --------------------------------------------
      LOOP:  cpu time     53.5226: real time     53.9437

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1554491E-02  (-0.2660896E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4906150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.386292      0.000000     -0.655994 electrons x Angstroem
 Tr[quadrupol]     -1421.941731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165536 eV
 added-field ion interaction         15.769898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80662E-01    rms(broyden)= 0.80661E-01
  rms(prec ) = 0.10071E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3003
  7.5846  7.5846  2.7401  3.0970  3.0970  1.7020  1.7020  1.5361  1.5361  0.7284
  1.0946  1.0946  1.0785  1.0785  0.8826  0.8826  0.7851  0.7851  0.6954  0.6954
  0.7292  0.7292  0.6633  0.6633  0.5664  0.5664  0.1405  0.4982  0.0453  0.3989
  0.0427  0.1645  0.3171  0.3171  0.3224  0.2665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.04889509
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.23085903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16124688
  PAW double counting   =     10801.09709736   -10825.97259164
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.53232197
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36412250 eV

  energy without entropy =     -237.36412250  energy(sigma->0) =     -237.36412250


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




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


    POTLOK:  cpu time      1.9481: real time      1.9609
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     46.9096: real time     47.2659
 BZINTS: Fermi energy:   -5.396621;  120.000000 electrons
         Band energy:-0.158469E+04;  BLOECHL correction:   -0.013501
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      4.4562: real time      4.4833
    MIXING:  cpu time      0.2364: real time      0.2377
    --------------------------------------------
      LOOP:  cpu time     53.5642: real time     53.9616

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.6181281E-02  (-0.1379618E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4899473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.388621      0.000000     -0.657096 electrons x Angstroem
 Tr[quadrupol]     -1421.877281

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166092 eV
 added-field ion interaction         15.796388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90729E-01    rms(broyden)= 0.90729E-01
  rms(prec ) = 0.11083E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2628
  7.5251  7.5251  3.1269  3.1269  2.5048  1.5216  1.5216  1.5499  1.5499  0.7281
  1.0375  1.0375  0.5723  1.0812  1.0812  0.8831  0.8831  0.7836  0.7836  0.7161
  0.7161  0.7262  0.7262  0.6600  0.6600  0.5600  0.5600  0.1405  0.4990  0.0453
  0.3989  0.0427  0.3872  0.3147  0.3147  0.1645  0.2669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.07482784
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.10107101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16126319
  PAW double counting   =     10801.15273923   -10826.02811447
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.69435937
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37030378 eV

  energy without entropy =     -237.37030378  energy(sigma->0) =     -237.37030378


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




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


    POTLOK:  cpu time      1.9534: real time      1.9641
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.3024: real time     46.6253
 BZINTS: Fermi energy:   -5.393437;  120.000000 electrons
         Band energy:-0.158471E+04;  BLOECHL correction:   -0.013294
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4670: real time      4.4927
    MIXING:  cpu time      0.2467: real time      0.2479
    --------------------------------------------
      LOOP:  cpu time     52.9835: real time     53.3439

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1001815E-01  (-0.3111047E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4882302 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396774      0.000000     -0.660954 electrons x Angstroem
 Tr[quadrupol]     -1422.055662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168049 eV
 added-field ion interaction         15.889135 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10661E+00    rms(broyden)= 0.10661E+00
  rms(prec ) = 0.12805E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3159
  7.3780  7.3780  3.2615  3.2615  2.7769  2.7769  1.3901  1.3901  1.5579  1.5579
  1.1822  1.1822  0.7284  1.0691  1.0691  0.8952  0.8952  0.8706  0.8706  0.7734
  0.7734  0.7202  0.7202  0.6603  0.6603  0.5494  0.5494  0.1405  0.5334  0.4451
  0.4451  0.3989  0.0453  0.0427  0.1645  0.3123  0.3123  0.2671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16561919
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.18148453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16063670
  PAW double counting   =     10801.13905762   -10826.01427038
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.71429134
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38032193 eV

  energy without entropy =     -237.38032193  energy(sigma->0) =     -237.38032193


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




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


    POTLOK:  cpu time      1.9537: real time      1.9642
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     45.2981: real time     45.6843
 BZINTS: Fermi energy:   -5.395825;  120.000000 electrons
         Band energy:-0.158465E+04;  BLOECHL correction:   -0.012953
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4521: real time      4.4827
    MIXING:  cpu time      0.2540: real time      0.2552
    --------------------------------------------
      LOOP:  cpu time     51.9730: real time     52.4017

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.3624523E-02  (-0.1601579E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4883046 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401401      0.000000     -0.663144 electrons x Angstroem
 Tr[quadrupol]     -1422.239668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169164 eV
 added-field ion interaction         15.941768 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10429E+00    rms(broyden)= 0.10429E+00
  rms(prec ) = 0.12570E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3574
  7.7202  7.7202  3.5233  3.5233  3.0262  3.0262  1.7846  1.7846  1.3731  1.3731
  1.3388  1.3388  0.7283  1.0596  1.0596  0.8580  0.8580  0.8731  0.8731  0.7771
  0.7771  0.5507  0.5507  0.7244  0.7244  0.6598  0.6598  0.1405  0.5024  0.5024
  0.5230  0.0453  0.4610  0.3989  0.0427  0.1645  0.3126  0.3126  0.2671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21713659
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.29925446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15961282
  PAW double counting   =     10801.07128209   -10825.94637908
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.65075522
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38394646 eV

  energy without entropy =     -237.38394646  energy(sigma->0) =     -237.38394646


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




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


    POTLOK:  cpu time      1.9530: real time      1.9638
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.6208: real time     46.9643
 BZINTS: Fermi energy:   -5.391371;  120.000000 electrons
         Band energy:-0.158480E+04;  BLOECHL correction:   -0.018640
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.5006: real time      4.5269
    MIXING:  cpu time      0.2655: real time      0.2674
    --------------------------------------------
      LOOP:  cpu time     53.3542: real time     53.7368

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2863215E-01  (-0.1298712E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4730169 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.415044      0.000000     -0.669600 electrons x Angstroem
 Tr[quadrupol]     -1422.442616

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172474 eV
 added-field ion interaction         16.096971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19678E+00    rms(broyden)= 0.19678E+00
  rms(prec ) = 0.23310E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3254
  7.7171  7.7171  3.5511  3.5511  2.8846  2.8846  1.7940  1.7940  1.3461  1.3461
  1.3742  1.3742  0.7283  1.0607  1.0607  0.8159  0.8159  0.8718  0.8718  0.7743
  0.7743  0.7201  0.7201  0.6592  0.6592  0.5542  0.5542  0.1405  0.5121  0.5121
  0.0453  0.5245  0.0427  0.3989  0.4047  0.4047  0.1645  0.3125  0.3125  0.2671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.36903000
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.33185995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15918844
  PAW double counting   =     10801.12176419   -10825.99660356
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.79850853
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41257861 eV

  energy without entropy =     -237.41257861  energy(sigma->0) =     -237.41257861


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




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


    POTLOK:  cpu time      1.9541: real time      1.9648
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.9685: real time     46.3213
 BZINTS: Fermi energy:   -5.394853;  120.000000 electrons
         Band energy:-0.158470E+04;  BLOECHL correction:   -0.013882
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4607: real time      4.4926
    MIXING:  cpu time      0.2696: real time      0.2716
    --------------------------------------------
      LOOP:  cpu time     52.6670: real time     53.0644

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.1928349E-01  (-0.8933778E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4857666 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.406931      0.000000     -0.665760 electrons x Angstroem
 Tr[quadrupol]     -1422.246921

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170501 eV
 added-field ion interaction         16.004672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12435E+00    rms(broyden)= 0.12435E+00
  rms(prec ) = 0.14786E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3095
  7.7577  7.7577  3.5722  3.5722  2.9302  2.9302  1.8207  1.8207  1.3352  1.3352
  1.3873  1.3873  0.7283  1.0576  1.0576  0.7920  0.7920  0.8696  0.8696  0.7740
  0.7740  0.7214  0.7214  0.6603  0.6603  0.1405  0.5679  0.5679  0.4979  0.4979
  0.0453  0.5171  0.0427  0.4332  0.4332  0.3989  0.4058  0.1645  0.3125  0.3125
  0.2671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.27870322
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.32480918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15995179
  PAW double counting   =     10801.11545889   -10825.99049231
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.69651832
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39329511 eV

  energy without entropy =     -237.39329511  energy(sigma->0) =     -237.39329511


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




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


    POTLOK:  cpu time      1.9530: real time      1.9646
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.1849: real time     44.5408
 BZINTS: Fermi energy:   -5.397050;  120.000000 electrons
         Band energy:-0.158483E+04;  BLOECHL correction:   -0.018531
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4660: real time      4.4925
    MIXING:  cpu time      0.2852: real time      0.2869
    --------------------------------------------
      LOOP:  cpu time     50.9041: real time     51.2997

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.8762680E-02  (-0.1154689E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4833997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411611      0.000000     -0.667975 electrons x Angstroem
 Tr[quadrupol]     -1422.343641

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171638 eV
 added-field ion interaction         16.057910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13800E+00    rms(broyden)= 0.13800E+00
  rms(prec ) = 0.16376E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2858
  7.7596  7.7596  3.5729  3.5729  2.9101  2.9101  1.8191  1.8191  1.3383  1.3383
  1.3871  1.3871  0.7283  1.0580  1.0580  0.7949  0.7949  0.8697  0.8697  0.7741
  0.7741  0.1801  0.1405  0.7220  0.7220  0.6614  0.6614  0.5865  0.5865  0.5313
  0.5313  0.0453  0.0427  0.5125  0.4496  0.4496  0.3989  0.4273  0.1645  0.2671
  0.3125  0.3125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33080506
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.24688571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15931500
  PAW double counting   =     10801.00752922   -10825.88229718
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.83493499
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40205779 eV

  energy without entropy =     -237.40205779  energy(sigma->0) =     -237.40205779


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




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


    POTLOK:  cpu time      1.9550: real time      1.9667
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     39.9707: real time     40.2541
 BZINTS: Fermi energy:   -5.398682;  120.000000 electrons
         Band energy:-0.158492E+04;  BLOECHL correction:   -0.014935
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4639: real time      4.4897
    MIXING:  cpu time      0.2918: real time      0.2937
    --------------------------------------------
      LOOP:  cpu time     46.6958: real time     47.0185

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.5537709E-02  (-0.4066466E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4848615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411275      0.000000     -0.667816 electrons x Angstroem
 Tr[quadrupol]     -1422.315452

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171556 eV
 added-field ion interaction         16.054097 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12875E+00    rms(broyden)= 0.12875E+00
  rms(prec ) = 0.15315E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3191
  7.7316  7.7316  3.5824  3.5824  2.7347  2.4083  2.4083  1.8976  1.8976  1.3443
  1.3443  1.3912  1.3912  0.7283  1.0571  1.0571  0.8458  0.8458  0.8711  0.8711
  0.1405  0.7809  0.7809  0.6542  0.6542  0.7270  0.7270  0.5469  0.5469  0.0453
  0.6540  0.6540  0.5413  0.5413  0.0427  0.5476  0.4806  0.4806  0.3989  0.1645
  0.3125  0.3125  0.2671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.32707318
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.15532936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15942672
  PAW double counting   =     10800.95889363   -10825.83363325
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1584.91736182
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39652008 eV

  energy without entropy =     -237.39652008  energy(sigma->0) =     -237.39652008


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




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


    POTLOK:  cpu time      1.9544: real time      1.9650
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.0665: real time     44.4043
 BZINTS: Fermi energy:   -5.399595;  120.000000 electrons
         Band energy:-0.158510E+04;  BLOECHL correction:   -0.019255
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4948: real time      4.5449
    MIXING:  cpu time      0.2988: real time      0.3062
    --------------------------------------------
      LOOP:  cpu time     50.8292: real time     51.2351

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1449063E-01  (-0.1049045E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4735739 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418752      0.000000     -0.671354 electrons x Angstroem
 Tr[quadrupol]     -1422.441005

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173379 eV
 added-field ion interaction         16.139147 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18790E+00    rms(broyden)= 0.18790E+00
  rms(prec ) = 0.22369E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3059
  7.7333  7.7333  3.5232  3.5232  2.9530  2.9530  1.7684  1.7684  1.4162  1.4162
  1.3798  1.3798  1.3504  1.3504  0.7283  1.0601  1.0601  0.8606  0.8606  0.8746
  0.8746  0.1405  0.7826  0.7826  0.6113  0.6113  0.7333  0.7333  0.5466  0.5466
  0.0453  0.6561  0.6561  0.5773  0.5185  0.5185  0.0427  0.3989  0.4678  0.4678
  0.1645  0.3125  0.3125  0.2671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41030136
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.06986856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15934988
  PAW double counting   =     10800.92656521   -10825.80112890
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.10064052
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41101072 eV

  energy without entropy =     -237.41101072  energy(sigma->0) =     -237.41101072


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




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


    POTLOK:  cpu time      1.9597: real time      1.9762
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     44.7786: real time     45.1089
 BZINTS: Fermi energy:   -5.399334;  120.000000 electrons
         Band energy:-0.158503E+04;  BLOECHL correction:   -0.019279
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4726: real time      4.4994
    MIXING:  cpu time      0.2804: real time      0.2820
    --------------------------------------------
      LOOP:  cpu time     51.5055: real time     51.8807

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.4958563E-03  (-0.5227956E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4739991 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418379      0.000000     -0.671178 electrons x Angstroem
 Tr[quadrupol]     -1422.442908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173287 eV
 added-field ion interaction         16.134904 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18627E+00    rms(broyden)= 0.18627E+00
  rms(prec ) = 0.22161E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3908
  7.5073  7.5073  4.5586  4.2728  4.2728  1.5156  1.7753  1.7753  2.0675  2.0675
  1.2344  1.2344  1.2505  1.2505  1.0925  0.2745  0.7437  0.7437  0.3237  0.3237
  0.8974  0.8974  0.8833  0.8032  0.8032  0.5785  0.5785  0.4634  0.4634  0.0031
  0.0295  0.1652  0.1652  0.3334  0.3334  0.6130  0.6130  0.5302  0.2653  0.4190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.40614885
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81129.13314219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15983279
  PAW double counting   =     10800.94214104   -10825.81674547
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.03316068
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41051486 eV

  energy without entropy =     -237.41051486  energy(sigma->0) =     -237.41051486


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




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


    POTLOK:  cpu time      1.9509: real time      1.9619
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.3549: real time     45.7054
 BZINTS: Fermi energy:   -5.400111;  120.000000 electrons
         Band energy:-0.158539E+04;  BLOECHL correction:   -0.019121
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4906: real time      4.5223
    MIXING:  cpu time      0.2716: real time      0.2730
    --------------------------------------------
      LOOP:  cpu time     52.0820: real time     52.4769

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2633691E-03  (-0.7750413E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4738514 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.417650      0.000000     -0.670833 electrons x Angstroem
 Tr[quadrupol]     -1422.096383

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173109 eV
 added-field ion interaction         16.126612 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19236E+00    rms(broyden)= 0.19236E+00
  rms(prec ) = 0.22773E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3962
  7.4407  7.4407  4.6951  4.4183  4.4183  2.3490  1.8167  1.8167  1.9573  1.9573
  1.3266  1.3266  1.3587  1.2250  1.2250  0.7680  0.7680  0.8830  0.8830  0.9458
  0.8022  0.8022  0.6251  0.6251  0.2621  0.2621  0.1129  0.1129  0.0288  0.0288
  0.4653  0.4653  0.2570  0.2570  0.3537  0.3537  0.6294  0.5862  0.4663  0.4663
  0.2636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.39803485
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.77119913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15964274
  PAW double counting   =     10800.88244275   -10825.75700956
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.38710069
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41077823 eV

  energy without entropy =     -237.41077823  energy(sigma->0) =     -237.41077823


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




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


    POTLOK:  cpu time      1.9561: real time      1.9672
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.8678: real time     44.1931
 BZINTS: Fermi energy:   -5.398586;  120.000000 electrons
         Band energy:-0.158584E+04;  BLOECHL correction:   -0.016224
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4818: real time      4.5131
    MIXING:  cpu time      0.2816: real time      0.2834
    --------------------------------------------
      LOOP:  cpu time     50.6012: real time     50.9708

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.3599014E-01  (-0.9104153E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4486012 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422634      0.000000     -0.673191 electrons x Angstroem
 Tr[quadrupol]     -1421.627450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174329 eV
 added-field ion interaction         16.183312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31204E+00    rms(broyden)= 0.31204E+00
  rms(prec ) = 0.37497E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3839
  7.3687  7.3687  4.2451  4.2451  4.1735  3.6897  2.0086  2.0086  1.0510  1.4461
  1.4461  1.2719  1.2719  1.2925  1.2925  0.8108  0.8108  1.0402  1.0402  0.1873
  0.8817  0.8817  0.8005  0.8005  0.6503  0.6503  0.4682  0.4682  0.0096  0.0607
  0.0607  0.3619  0.3619  0.1952  0.1952  0.6235  0.5727  0.5727  0.3666  0.3666
  0.4265  0.2806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45351588
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.41357289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15790884
  PAW double counting   =     10800.85268542   -10825.72663301
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.83508341
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44676837 eV

  energy without entropy =     -237.44676837  energy(sigma->0) =     -237.44676837


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




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


    POTLOK:  cpu time      1.9569: real time      1.9698
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.2320: real time     47.5935
 BZINTS: Fermi energy:   -5.398665;  120.000000 electrons
         Band energy:-0.158584E+04;  BLOECHL correction:   -0.016167
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      4.4905: real time      4.5189
    MIXING:  cpu time      0.2937: real time      0.2958
    --------------------------------------------
      LOOP:  cpu time     53.9868: real time     54.3918

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1155402E-02  (-0.2897862E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4481231 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422887      0.000000     -0.673311 electrons x Angstroem
 Tr[quadrupol]     -1421.631686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174391 eV
 added-field ion interaction         16.186188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31431E+00    rms(broyden)= 0.31431E+00
  rms(prec ) = 0.37784E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3481
  7.3477  7.3477  4.2527  4.2527  3.7828  3.7828  2.0247  2.0247  1.3517  1.3476
  1.3476  1.1959  1.1959  1.3277  1.3277  1.0422  1.0422  0.7946  0.7946  0.8772
  0.8772  0.7853  0.7853  0.6386  0.6386  0.5040  0.5040  0.1484  0.1484  0.3598
  0.3598  0.0039  0.0465  0.0465  0.2000  0.2000  0.6223  0.5742  0.5742  0.3945
  0.3945  0.4209  0.2827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45632978
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.41752822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15800861
  PAW double counting   =     10800.85348279   -10825.72743221
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.83519532
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44792377 eV

  energy without entropy =     -237.44792377  energy(sigma->0) =     -237.44792377


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




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


    POTLOK:  cpu time      1.9555: real time      1.9687
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.0863: real time     42.3944
 BZINTS: Fermi energy:   -5.399601;  120.000000 electrons
         Band energy:-0.158581E+04;  BLOECHL correction:   -0.016830
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4940: real time      4.5206
    MIXING:  cpu time      0.3040: real time      0.3059
    --------------------------------------------
      LOOP:  cpu time     48.8540: real time     49.2039

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.7120693E-02  (-0.1156339E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4507001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421305      0.000000     -0.672562 electrons x Angstroem
 Tr[quadrupol]     -1421.628575

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174003 eV
 added-field ion interaction         16.168190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30152E+00    rms(broyden)= 0.30152E+00
  rms(prec ) = 0.36235E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3399
  7.4493  7.4493  4.1961  4.0215  4.0215  3.4033  1.8883  1.8883  1.9774  1.9774
  1.2018  1.2018  0.8623  1.3111  1.3111  0.8084  0.8084  0.2030  0.3151  0.3151
  0.9964  0.9964  0.9262  0.9262  0.8143  0.8143  0.5622  0.5622  0.6238  0.6238
  0.2294  0.2294  0.0044  0.0223  0.0490  0.6235  0.5645  0.5645  0.4242  0.4242
  0.3351  0.3351  0.2728  0.4225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.43871956
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.41923513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15785814
  PAW double counting   =     10800.83569959   -10825.70959529
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.80866074
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44080308 eV

  energy without entropy =     -237.44080308  energy(sigma->0) =     -237.44080308


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




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


    POTLOK:  cpu time      1.9572: real time      1.9676
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     43.9763: real time     44.3455
 BZINTS: Fermi energy:   -5.402882;  120.000000 electrons
         Band energy:-0.158575E+04;  BLOECHL correction:   -0.014467
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4718: real time      4.5022
    MIXING:  cpu time      0.2821: real time      0.2843
    --------------------------------------------
      LOOP:  cpu time     50.7013: real time     51.1135

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4269233E-01  (-0.7551667E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4844376 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.406919      0.000000     -0.665755 electrons x Angstroem
 Tr[quadrupol]     -1421.429320

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170499 eV
 added-field ion interaction         16.004540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13825E+00    rms(broyden)= 0.13825E+00
  rms(prec ) = 0.16288E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1702
  6.0655  6.0655  3.4198  2.6322  2.0919  2.0919  1.0848  1.6572  1.6572  1.7223
  1.7223  1.3451  1.3451  0.5077  0.5077  1.2542  1.2542  0.7977  0.7977  0.9153
  0.9153  0.1534  0.3716  0.3716  0.7065  0.7065  0.7232  0.0148  0.0148  0.0503
  0.2269  0.2269  0.4565  0.4565  0.5756  0.4849  0.4849  0.2615  0.2615  0.4080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.27857440
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.27175030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15671481
  PAW double counting   =     10800.67725566   -10825.55106848
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1585.75224765
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39811074 eV

  energy without entropy =     -237.39811074  energy(sigma->0) =     -237.39811074


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




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


    POTLOK:  cpu time      1.9574: real time      1.9760
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.1622: real time     44.4876
 BZINTS: Fermi energy:   -5.405424;  120.000000 electrons
         Band energy:-0.158661E+04;  BLOECHL correction:   -0.017744
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4855: real time      4.5159
    MIXING:  cpu time      0.2773: real time      0.2789
    --------------------------------------------
      LOOP:  cpu time     50.8965: real time     51.2726

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.3538972E-01  (-0.7910172E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4532295 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.420603      0.000000     -0.672230 electrons x Angstroem
 Tr[quadrupol]     -1421.131202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173831 eV
 added-field ion interaction         16.160199 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29341E+00    rms(broyden)= 0.29341E+00
  rms(prec ) = 0.35165E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1562
  6.0228  6.0228  3.3772  2.1449  2.1449  2.5622  1.1935  1.7237  1.7237  1.7414
  1.7414  1.2980  1.2980  0.5064  0.5064  1.1787  1.1787  0.8306  0.8306  0.9108
  0.9108  0.1762  0.7476  0.7476  0.3124  0.3124  0.5082  0.5082  0.7147  0.0082
  0.0050  0.0508  0.2067  0.2067  0.1849  0.4673  0.4673  0.5825  0.4640  0.4640
  0.4209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.43090089
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81127.60619119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15561683
  PAW double counting   =     10800.43205217   -10825.30523696
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.60505301
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43350046 eV

  energy without entropy =     -237.43350046  energy(sigma->0) =     -237.43350046


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




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


    POTLOK:  cpu time      1.9599: real time      1.9718
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     44.4789: real time     44.8183
 BZINTS: Fermi energy:   -5.406209;  120.000000 electrons
         Band energy:-0.158620E+04;  BLOECHL correction:   -0.017565
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4955: real time      4.5261
    MIXING:  cpu time      0.2829: real time      0.2848
    --------------------------------------------
      LOOP:  cpu time     51.2314: real time     51.6153

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1835923E-01  (-0.1989455E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4454114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.427007      0.000000     -0.675261 electrons x Angstroem
 Tr[quadrupol]     -1421.627227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175402 eV
 added-field ion interaction         16.233057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32155E+00    rms(broyden)= 0.32155E+00
  rms(prec ) = 0.38888E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1414
  5.9853  5.9853  3.2622  2.2952  2.2952  2.5675  1.1791  1.6646  1.6646  1.6732
  1.6732  1.3151  1.3151  1.2512  1.2512  0.5458  0.5458  0.4518  0.7215  0.7215
  0.8773  0.8773  0.8001  0.8001  0.1775  0.7141  0.5531  0.5531  0.3260  0.3260
  0.4902  0.4902  0.5409  0.4660  0.4660  0.2111  0.2111  0.0086  0.0056  0.2009
  0.4277  0.0530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.50218784
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.09950388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15647893
  PAW double counting   =     10800.44016360   -10825.31335528
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.20224172
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.45185969 eV

  energy without entropy =     -237.45185969  energy(sigma->0) =     -237.45185969


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




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


    POTLOK:  cpu time      1.9576: real time      1.9681
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.0161: real time     43.3303
 BZINTS: Fermi energy:   -5.404738;  120.000000 electrons
         Band energy:-0.158614E+04;  BLOECHL correction:   -0.016921
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4910: real time      4.5180
    MIXING:  cpu time      0.2911: real time      0.2929
    --------------------------------------------
      LOOP:  cpu time     49.7698: real time     50.1235

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.8851055E-02  (-0.6940189E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4497553 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.424826      0.000000     -0.674229 electrons x Angstroem
 Tr[quadrupol]     -1421.662194

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174866 eV
 added-field ion interaction         16.208247 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30427E+00    rms(broyden)= 0.30427E+00
  rms(prec ) = 0.36652E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1442
  6.0214  6.0214  3.2605  2.2816  2.2816  2.6263  0.9093  1.0201  1.0201  1.7673
  1.7673  1.6488  1.6488  1.3040  1.3040  0.4968  1.1369  1.1369  0.1923  0.8148
  0.8148  0.8813  0.8813  0.8068  0.8068  0.4317  0.4317  0.5773  0.5773  0.6754
  0.6424  0.4664  0.4664  0.0078  0.0052  0.1947  0.1947  0.0621  0.1548  0.1830
  0.4252  0.4252  0.4267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.47791370
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81128.12849796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15606022
  PAW double counting   =     10800.48729463   -10825.36066764
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.13952238
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.44300864 eV

  energy without entropy =     -237.44300864  energy(sigma->0) =     -237.44300864


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




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


    POTLOK:  cpu time      1.9576: real time      1.9698
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     42.9685: real time     43.2965
 BZINTS: Fermi energy:   -5.406790;  120.000000 electrons
         Band energy:-0.158633E+04;  BLOECHL correction:   -0.018648
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4834: real time      4.5168
    MIXING:  cpu time      0.2978: real time      0.2998
    --------------------------------------------
      LOOP:  cpu time     49.7216: real time     50.0973

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.1783792E-01  (-0.1927929E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4551232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.420009      0.000000     -0.671949 electrons x Angstroem
 Tr[quadrupol]     -1421.467655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173686 eV
 added-field ion interaction         16.153441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27285E+00    rms(broyden)= 0.27285E+00
  rms(prec ) = 0.32971E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1439
  6.0185  6.0185  3.1112  2.3839  2.3839  2.6271  1.5131  1.5131  1.6763  1.6763
  1.6177  1.6177  1.3817  1.3817  0.4656  0.4656  1.1868  1.1868  0.8549  0.8549
  0.1971  0.8846  0.8846  0.7832  0.7832  0.5976  0.5976  0.4515  0.4515  0.6715
  0.6715  0.2646  0.2646  0.0338  0.0077  0.0566  0.2313  0.2313  0.1651  0.4469
  0.4469  0.4222  0.4222  0.4280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42428758
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81127.86185418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15555346
  PAW double counting   =     10800.45123437   -10825.32456223
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.33424051
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42517072 eV

  energy without entropy =     -237.42517072  energy(sigma->0) =     -237.42517072


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




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


    POTLOK:  cpu time      1.9580: real time      1.9711
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.5543: real time     43.9093
 BZINTS: Fermi energy:   -5.407101;  120.000000 electrons
         Band energy:-0.158635E+04;  BLOECHL correction:   -0.018610
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4893: real time      4.5153
    MIXING:  cpu time      0.2835: real time      0.2854
    --------------------------------------------
      LOOP:  cpu time     50.2994: real time     50.6954

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.5536609E-03  (-0.9758835E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4545320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.420348      0.000000     -0.672109 electrons x Angstroem
 Tr[quadrupol]     -1421.463523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173769 eV
 added-field ion interaction         16.157298 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27550E+00    rms(broyden)= 0.27550E+00
  rms(prec ) = 0.33308E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0526
  6.6282  3.7800  1.8643  1.5795  1.5795  2.1657  2.1657  1.7472  1.7472  1.8186
  1.8186  1.7548  1.1044  1.1044  0.3938  0.3938  0.9596  0.8062  0.8062  0.7692
  0.7692  0.6009  0.6009  0.5145  0.5145  0.2974  0.2974  0.0969  0.5819  0.4687
  0.4687  0.5045  0.3456  0.3456  0.2212  0.2212  0.0031  0.0500  0.1155  0.0985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42806143
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81127.84657813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15549477
  PAW double counting   =     10800.44771517   -10825.32102891
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.35379951
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42572438 eV

  energy without entropy =     -237.42572438  energy(sigma->0) =     -237.42572438


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




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


    POTLOK:  cpu time      1.9598: real time      1.9704
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     45.0955: real time     45.4407
 BZINTS: Fermi energy:   -5.410825;  120.000000 electrons
         Band energy:-0.158632E+04;  BLOECHL correction:   -0.014241
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4746: real time      4.5003
    MIXING:  cpu time      0.2750: real time      0.2764
    --------------------------------------------
      LOOP:  cpu time     51.8196: real time     52.2026

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2897911E-01  (-0.7653185E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4854249 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411753      0.000000     -0.668042 electrons x Angstroem
 Tr[quadrupol]     -1421.456882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171672 eV
 added-field ion interaction         16.059526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13092E+00    rms(broyden)= 0.13091E+00
  rms(prec ) = 0.15480E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0895
  7.5286  3.7370  2.0473  2.4738  2.4738  1.6009  1.8037  1.8037  1.9025  1.7332
  1.7332  1.0367  1.0367  1.1090  1.1090  0.8784  0.8784  0.7192  0.7192  0.7646
  0.7646  0.8204  0.8204  0.2149  0.3028  0.3028  0.5134  0.5134  0.5894  0.5329
  0.4296  0.4296  0.2171  0.2171  0.0056  0.0030  0.2392  0.2392  0.0971  0.1649
  0.1649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33238620
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81127.75268456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15466048
  PAW double counting   =     10800.47863800   -10825.35236815
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.32178803
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39674526 eV

  energy without entropy =     -237.39674526  energy(sigma->0) =     -237.39674526


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




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


    POTLOK:  cpu time      1.9560: real time      1.9673
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.6049: real time     46.9521
 BZINTS: Fermi energy:   -5.419097;  120.000000 electrons
         Band energy:-0.158684E+04;  BLOECHL correction:   -0.012764
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4540: real time      4.4801
    MIXING:  cpu time      0.2843: real time      0.2861
    --------------------------------------------
      LOOP:  cpu time     53.3131: real time     53.6996

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.8874084E-02  (-0.2563207E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4891974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.410571      0.000000     -0.667483 electrons x Angstroem
 Tr[quadrupol]     -1421.297080

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171385 eV
 added-field ion interaction         16.046088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10275E+00    rms(broyden)= 0.10275E+00
  rms(prec ) = 0.12364E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1088
  7.7637  4.0388  1.9758  1.9758  2.2283  2.2283  2.0378  2.0378  1.6409  1.6409
  1.7846  1.0327  1.0327  1.3505  1.3505  0.8837  0.8837  0.9487  0.9487  0.2151
  0.5080  0.5080  0.7916  0.6938  0.6938  0.2964  0.2964  0.6874  0.6384  0.5064
  0.5064  0.5354  0.3965  0.3965  0.2916  0.2916  0.0002  0.0203  0.1134  0.1134
  0.1871  0.0973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.31923539
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81127.21464434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15270824
  PAW double counting   =     10800.37426559   -10825.24797716
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1586.83586971
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38787118 eV

  energy without entropy =     -237.38787118  energy(sigma->0) =     -237.38787118


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




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


    POTLOK:  cpu time      1.9571: real time      1.9739
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.1629: real time     44.4934
 BZINTS: Fermi energy:   -5.420082;  120.000000 electrons
         Band energy:-0.158715E+04;  BLOECHL correction:   -0.012924
       DOS:  cpu time      0.0088: real time      0.0090
    CHARGE:  cpu time      4.4630: real time      4.4893
    MIXING:  cpu time      0.2938: real time      0.2952
    --------------------------------------------
      LOOP:  cpu time     50.8911: real time     51.2665

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.3780319E-03  (-0.1822096E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4886744 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.412273      0.000000     -0.668288 electrons x Angstroem
 Tr[quadrupol]     -1421.220958

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171799 eV
 added-field ion interaction         16.065446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10785E+00    rms(broyden)= 0.10785E+00
  rms(prec ) = 0.12907E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1326
  8.2454  4.0725  1.8755  1.8755  2.4476  2.4476  1.9061  1.9061  2.0038  1.7070
  1.7070  1.5528  1.5528  1.0374  1.0374  1.0056  1.0056  0.7064  0.7064  0.2214
  0.8481  0.8481  0.7695  0.7695  0.6700  0.6700  0.3117  0.3117  0.6143  0.5268
  0.5268  0.5150  0.4596  0.4596  0.3060  0.3060  0.0034  0.0034  0.1192  0.1192
  0.2125  0.2125  0.0971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33817968
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.92143480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15229443
  PAW double counting   =     10800.38794140   -10825.26163937
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.14800135
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38824921 eV

  energy without entropy =     -237.38824921  energy(sigma->0) =     -237.38824921


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




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


    POTLOK:  cpu time      1.9585: real time      1.9692
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     43.6202: real time     43.9246
 BZINTS: Fermi energy:   -5.426502;  120.000000 electrons
         Band energy:-0.158797E+04;  BLOECHL correction:   -0.014504
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4567: real time      4.4823
    MIXING:  cpu time      0.3056: real time      0.3078
    --------------------------------------------
      LOOP:  cpu time     50.3552: real time     50.6982

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.9832520E-02  (-0.5513952E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4850400 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423687      0.000000     -0.673690 electrons x Angstroem
 Tr[quadrupol]     -1421.226883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174587 eV
 added-field ion interaction         16.195287 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13112E+00    rms(broyden)= 0.13112E+00
  rms(prec ) = 0.15551E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1461
  8.6248  3.9387  2.0378  2.4201  2.4201  2.0659  2.0659  1.5536  1.9308  1.9308
  1.7530  1.5972  1.5972  1.0656  1.0656  1.0279  1.0279  0.6892  0.6892  0.2285
  0.8879  0.8879  0.7254  0.7254  0.7740  0.7740  0.2960  0.2960  0.6058  0.6058
  0.6553  0.6553  0.5088  0.4471  0.4471  0.3229  0.3229  0.0037  0.0037  0.1220
  0.1220  0.2064  0.2064  0.0985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46523246
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.23067134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14994220
  PAW double counting   =     10800.32995308   -10825.20344677
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.97350216
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39808173 eV

  energy without entropy =     -237.39808173  energy(sigma->0) =     -237.39808173


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




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


    POTLOK:  cpu time      1.9653: real time      1.9772
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.4665: real time     45.7964
 BZINTS: Fermi energy:   -5.428787;  120.000000 electrons
         Band energy:-0.158827E+04;  BLOECHL correction:   -0.018673
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4662: real time      4.4928
    MIXING:  cpu time      0.2850: real time      0.2865
    --------------------------------------------
      LOOP:  cpu time     52.1967: real time     52.5665

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.7629668E-02  (-0.3121353E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4825380 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.427773      0.000000     -0.675623 electrons x Angstroem
 Tr[quadrupol]     -1421.238829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175590 eV
 added-field ion interaction         16.241763 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14693E+00    rms(broyden)= 0.14693E+00
  rms(prec ) = 0.17371E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9871
  3.9856  2.1070  2.2651  2.2651  2.1796  2.1796  0.9124  0.9124  1.6306  1.6306
  1.6049  1.4922  1.4922  0.9490  0.9490  1.1437  1.1437  1.0588  1.0588  0.9537
  0.9537  0.4537  0.4537  0.7142  0.7142  0.5164  0.5164  0.6593  0.6236  0.3055
  0.3055  0.4081  0.3638  0.0514  0.0852  0.0852  0.0008  0.0303  0.1828  0.1464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.51070513
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.98642091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14906680
  PAW double counting   =     10800.32241138   -10825.19590436
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.26998024
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40571140 eV

  energy without entropy =     -237.40571140  energy(sigma->0) =     -237.40571140


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




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


    POTLOK:  cpu time      1.9596: real time      1.9703
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.8196: real time     45.1495
 BZINTS: Fermi energy:   -5.431085;  120.000000 electrons
         Band energy:-0.158836E+04;  BLOECHL correction:   -0.013402
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4651: real time      4.4949
    MIXING:  cpu time      0.2740: real time      0.2755
    --------------------------------------------
      LOOP:  cpu time     51.5329: real time     51.9049

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.1264449E-01  ( 0.1214887E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4873107 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423365      0.000000     -0.673537 electrons x Angstroem
 Tr[quadrupol]     -1421.109168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174508 eV
 added-field ion interaction         16.191620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11544E+00    rms(broyden)= 0.11544E+00
  rms(prec ) = 0.13789E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9884
  4.1323  2.0287  2.1777  2.1777  2.1005  2.1005  1.8946  1.8946  1.5150  1.5150
  1.3169  1.3169  0.9589  0.9589  0.7352  0.7352  1.2456  0.8160  0.8160  1.0487
  1.0487  0.9317  0.9317  0.7155  0.7155  0.6964  0.6467  0.4801  0.4801  0.3699
  0.3699  0.4910  0.2980  0.2980  0.1597  0.1311  0.1311  0.0553  0.0553  0.0004
  0.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46164505
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.83629722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14880022
  PAW double counting   =     10800.32498171   -10825.19853091
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.35807656
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39306691 eV

  energy without entropy =     -237.39306691  energy(sigma->0) =     -237.39306691


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




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


    POTLOK:  cpu time      1.9668: real time      1.9780
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     42.2087: real time     42.5340
 BZINTS: Fermi energy:   -5.430974;  120.000000 electrons
         Band energy:-0.158855E+04;  BLOECHL correction:   -0.013405
       DOS:  cpu time      0.0099: real time      0.0100
    CHARGE:  cpu time      4.4683: real time      4.4939
    MIXING:  cpu time      0.2858: real time      0.2873
    --------------------------------------------
      LOOP:  cpu time     48.9462: real time     49.3099

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.3990359E-03  (-0.3626379E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4867108 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423337      0.000000     -0.673524 electrons x Angstroem
 Tr[quadrupol]     -1421.029839

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174501 eV
 added-field ion interaction         16.191300 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11771E+00    rms(broyden)= 0.11771E+00
  rms(prec ) = 0.14068E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0106
  4.2478  2.0122  2.3584  2.3584  2.1828  2.1828  1.9510  1.9510  1.3863  1.3863
  1.7522  1.7522  0.8352  0.8352  1.1932  1.1932  0.8360  0.8360  1.1262  0.9315
  0.9315  0.9213  0.9213  0.7770  0.6506  0.6506  0.6176  0.4470  0.4470  0.4707
  0.4707  0.3815  0.3815  0.2815  0.2815  0.1781  0.0990  0.0990  0.0018  0.0315
  0.0315  0.0633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46133156
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.64674810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14820000
  PAW double counting   =     10800.38022465   -10825.25382047
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.54706438
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39346594 eV

  energy without entropy =     -237.39346594  energy(sigma->0) =     -237.39346594


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




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


    POTLOK:  cpu time      1.9581: real time      1.9718
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     39.9579: real time     40.2504
 BZINTS: Fermi energy:   -5.430789;  120.000000 electrons
         Band energy:-0.158856E+04;  BLOECHL correction:   -0.013445
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.4620: real time      4.4886
    MIXING:  cpu time      0.2912: real time      0.2928
    --------------------------------------------
      LOOP:  cpu time     46.6833: real time     47.0178

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2869228E-03  (-0.1176281E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4865729 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423265      0.000000     -0.673490 electrons x Angstroem
 Tr[quadrupol]     -1421.011430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174483 eV
 added-field ion interaction         16.190484 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11896E+00    rms(broyden)= 0.11896E+00
  rms(prec ) = 0.14205E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0031
  4.1985  2.0023  2.4709  2.4709  2.2894  2.2894  2.0886  2.0886  1.6472  1.6472
  1.2083  1.2083  1.2365  1.2365  0.7172  0.7172  0.8836  0.8836  0.5611  1.1219
  0.9239  0.9239  0.8667  0.8667  0.8059  0.5893  0.5893  0.6109  0.5682  0.5682
  0.4711  0.4711  0.3518  0.3518  0.2857  0.2857  0.2047  0.2047  0.0917  0.0917
  0.0030  0.0083  0.0334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46053383
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.63164926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14820450
  PAW double counting   =     10800.38938719   -10825.26298674
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.56165320
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39375287 eV

  energy without entropy =     -237.39375287  energy(sigma->0) =     -237.39375287


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




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


    POTLOK:  cpu time      1.9572: real time      1.9683
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     34.1946: real time     34.4509
 BZINTS: Fermi energy:   -5.431112;  120.000000 electrons
         Band energy:-0.158864E+04;  BLOECHL correction:   -0.013541
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4500: real time      4.4898
    MIXING:  cpu time      0.2999: real time      0.3018
    --------------------------------------------
      LOOP:  cpu time     40.9163: real time     41.2253

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.7952877E-03  (-0.4419869E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4862677 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423305      0.000000     -0.673509 electrons x Angstroem
 Tr[quadrupol]     -1420.947165

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174493 eV
 added-field ion interaction         16.190937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12127E+00    rms(broyden)= 0.12127E+00
  rms(prec ) = 0.14461E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0378
  4.2768  1.8752  2.2043  2.2043  2.5263  2.5263  2.3544  1.1217  1.1217  2.1292
  1.9106  1.9106  1.6814  1.6814  0.8642  0.8642  1.1634  1.1634  1.0850  0.9287
  0.7370  0.7370  0.8460  0.8460  0.4760  0.4760  0.6873  0.6873  0.4725  0.4725
  0.1227  0.1227  0.0270  0.0010  0.0393  0.1260  0.1260  0.3421  0.3421  0.2097
  0.5722  0.5722  0.4118  0.6187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46097692
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.55214020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14807326
  PAW double counting   =     10800.40036578   -10825.27395691
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.64227781
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39454815 eV

  energy without entropy =     -237.39454815  energy(sigma->0) =     -237.39454815


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




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


    POTLOK:  cpu time      1.9569: real time      1.9695
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     33.0053: real time     33.2610
 BZINTS: Fermi energy:   -5.430366;  120.000000 electrons
         Band energy:-0.158850E+04;  BLOECHL correction:   -0.013608
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4430: real time      4.4751
    MIXING:  cpu time      0.2800: real time      0.2821
    --------------------------------------------
      LOOP:  cpu time     39.7000: real time     40.0026

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1045873E-03  (-0.9929790E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4862340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423969      0.000000     -0.673823 electrons x Angstroem
 Tr[quadrupol]     -1421.060656

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174656 eV
 added-field ion interaction         16.198496 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12129E+00    rms(broyden)= 0.12129E+00
  rms(prec ) = 0.14467E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0491
  3.5990  1.9719  1.9719  1.8471  2.7303  2.2563  2.2563  2.1374  1.7535  1.7535
  1.7978  1.7978  1.4003  1.4003  1.0682  1.0682  1.0934  0.9674  0.9674  0.4192
  0.4192  0.8002  0.8002  0.6714  0.6714  0.6984  0.5377  0.5377  0.5597  0.3730
  0.3730  0.1948  0.1948  0.4109  0.2002  0.2002  0.0220  0.0205  0.0205  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46837272
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.70024734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14825394
  PAW double counting   =     10800.38210606   -10825.25569303
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.50185589
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39465274 eV

  energy without entropy =     -237.39465274  energy(sigma->0) =     -237.39465274


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




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


    POTLOK:  cpu time      1.9563: real time      1.9690
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     47.2207: real time     47.5817
 BZINTS: Fermi energy:   -5.426326;  120.000000 electrons
         Band energy:-0.158732E+04;  BLOECHL correction:   -0.013355
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4626: real time      4.4926
    MIXING:  cpu time      0.2739: real time      0.2752
    --------------------------------------------
      LOOP:  cpu time     53.9273: real time     54.3323

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.3217487E-02  (-0.2609822E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4881367 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.424622      0.000000     -0.674132 electrons x Angstroem
 Tr[quadrupol]     -1421.911836

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174816 eV
 added-field ion interaction         16.205920 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10520E+00    rms(broyden)= 0.10520E+00
  rms(prec ) = 0.12725E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0496
  3.2097  3.2097  1.9150  1.8268  1.8268  2.2629  2.2629  2.1303  1.8949  1.8949
  1.7536  1.7536  1.0953  1.0953  1.3556  1.3556  0.7468  1.0922  0.9696  0.9696
  0.4164  0.4164  0.7392  0.7392  0.8231  0.8231  0.5865  0.5865  0.7248  0.5133
  0.5133  0.3199  0.3199  0.1458  0.1458  0.3298  0.2094  0.0220  0.0220  0.0159
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.47563639
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.88789968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15024060
  PAW double counting   =     10800.25012222   -10825.12378060
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.32016500
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39143525 eV

  energy without entropy =     -237.39143525  energy(sigma->0) =     -237.39143525


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




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


    POTLOK:  cpu time      1.9529: real time      1.9681
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.6167: real time     46.0252
 BZINTS: Fermi energy:   -5.427743;  120.000000 electrons
         Band energy:-0.158763E+04;  BLOECHL correction:   -0.013012
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4552: real time      4.4833
    MIXING:  cpu time      0.2852: real time      0.2870
    --------------------------------------------
      LOOP:  cpu time     52.3240: real time     52.7779

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1526589E-02  (-0.1070119E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4884354 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423321      0.000000     -0.673516 electrons x Angstroem
 Tr[quadrupol]     -1421.687739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174497 eV
 added-field ion interaction         16.191126 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10344E+00    rms(broyden)= 0.10344E+00
  rms(prec ) = 0.12519E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0521
  3.4051  2.9301  1.8109  2.2156  2.2156  2.2653  2.2653  2.1652  1.8889  1.8889
  1.7847  1.7847  0.8855  1.3514  1.3514  1.0723  1.0723  1.0741  1.0019  1.0019
  0.3948  0.3948  0.7626  0.7626  0.8010  0.8010  0.5857  0.5857  0.7273  0.2188
  0.2188  0.3436  0.3436  0.4911  0.4911  0.4490  0.2096  0.1151  0.0273  0.0273
  0.0031  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46116164
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.56475875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14964083
  PAW double counting   =     10800.27423257   -10825.14792335
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.62667241
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38990867 eV

  energy without entropy =     -237.38990867  energy(sigma->0) =     -237.38990867


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




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


    POTLOK:  cpu time      1.9558: real time      1.9666
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     37.9583: real time     38.2546
 BZINTS: Fermi energy:   -5.429086;  120.000000 electrons
         Band energy:-0.158800E+04;  BLOECHL correction:   -0.013134
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4653: real time      4.4970
    MIXING:  cpu time      0.2922: real time      0.2959
    --------------------------------------------
      LOOP:  cpu time     44.6860: real time     45.0286

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1162432E-02  (-0.2246452E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4878869 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423277      0.000000     -0.673495 electrons x Angstroem
 Tr[quadrupol]     -1421.418972

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174486 eV
 added-field ion interaction         16.190618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10804E+00    rms(broyden)= 0.10804E+00
  rms(prec ) = 0.13017E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1573
  4.4869  4.4869  3.8849  1.6700  1.3384  2.2468  2.2468  1.8668  1.8668  2.0427
  2.0427  1.9683  1.9683  1.0371  1.0371  1.3310  1.3310  1.1684  0.4522  0.4522
  0.9300  0.9300  0.9498  0.7372  0.7372  0.5247  0.5247  0.7615  0.7615  0.7031
  0.7031  0.1703  0.1703  0.4915  0.4915  0.3166  0.3166  0.3581  0.2094  0.0181
  0.0181  0.0125  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46066468
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.19451519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14891421
  PAW double counting   =     10800.28000368   -10825.15367731
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.99687197
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39107110 eV

  energy without entropy =     -237.39107110  energy(sigma->0) =     -237.39107110


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




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


    POTLOK:  cpu time      1.9606: real time      1.9731
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.8970: real time     47.2859
 BZINTS: Fermi energy:   -5.437127;  120.000000 electrons
         Band energy:-0.158941E+04;  BLOECHL correction:   -0.012831
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4475: real time      4.4818
    MIXING:  cpu time      0.3036: real time      0.3059
    --------------------------------------------
      LOOP:  cpu time     53.6227: real time     54.0607

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.2001551E-02  (-0.1487905E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4880087 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421484      0.000000     -0.672647 electrons x Angstroem
 Tr[quadrupol]     -1420.478196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174047 eV
 added-field ion interaction         16.170227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10790E+00    rms(broyden)= 0.10790E+00
  rms(prec ) = 0.12985E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1818
  5.1440  5.1440  4.1692  1.7662  1.3479  2.2715  2.2715  2.1672  2.1672  1.8311
  1.8311  2.0303  1.0263  1.0263  1.3394  1.3394  1.4118  1.4118  0.4284  0.4284
  0.7374  0.7374  0.9319  0.9319  0.8205  0.8205  0.7546  0.7546  0.7348  0.5468
  0.5468  0.2278  0.2278  0.5326  0.5326  0.4697  0.3167  0.3167  0.0238  0.0125
  0.0125  0.0008  0.2042  0.2528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44071309
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.75753295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14641800
  PAW double counting   =     10800.22449317   -10825.09818224
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1589.40938942
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38906955 eV

  energy without entropy =     -237.38906955  energy(sigma->0) =     -237.38906955


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




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


    POTLOK:  cpu time      1.9562: real time      1.9704
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     50.5905: real time     50.9909
 BZINTS: Fermi energy:   -5.443970;  120.000000 electrons
         Band energy:-0.159046E+04;  BLOECHL correction:   -0.012675
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4708: real time      4.4983
    MIXING:  cpu time      0.2822: real time      0.2842
    --------------------------------------------
      LOOP:  cpu time     57.3138: real time     57.7581

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1110044E-02  (-0.1716918E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4845894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421471      0.000000     -0.672641 electrons x Angstroem
 Tr[quadrupol]     -1419.901394

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174044 eV
 added-field ion interaction         16.170080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12321E+00    rms(broyden)= 0.12321E+00
  rms(prec ) = 0.14885E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0943
  3.3932  3.3932  3.2099  3.2099  1.0826  1.0826  2.2549  2.1000  2.1000  0.8867
  0.8867  1.6173  1.3173  1.3173  1.3704  1.3704  1.3779  1.3779  0.6775  0.6775
  0.9800  0.9800  0.7322  0.7322  0.7649  0.7649  0.6528  0.6528  0.6289  0.6289
  0.4132  0.3159  0.3159  0.0985  0.0985  0.1403  0.1403  0.0214  0.0042  0.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44056902
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.70395270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14456505
  PAW double counting   =     10800.17383252   -10825.04755389
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.45983031
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38795950 eV

  energy without entropy =     -237.38795950  energy(sigma->0) =     -237.38795950


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




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


    POTLOK:  cpu time      1.9577: real time      1.9684
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.7747: real time     45.1274
 BZINTS: Fermi energy:   -5.435111;  120.000000 electrons
         Band energy:-0.158878E+04;  BLOECHL correction:   -0.013007
       DOS:  cpu time      0.0077: real time      0.0078
    CHARGE:  cpu time      4.4602: real time      4.4923
    MIXING:  cpu time      0.2715: real time      0.2735
    --------------------------------------------
      LOOP:  cpu time     51.4775: real time     51.8751

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2160393E-02  (-0.6629691E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4879094 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425752      0.000000     -0.674666 electrons x Angstroem
 Tr[quadrupol]     -1421.154728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175094 eV
 added-field ion interaction         16.218771 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10834E+00    rms(broyden)= 0.10834E+00
  rms(prec ) = 0.13043E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0826
  3.4704  3.4704  3.2121  3.2121  2.2322  2.1404  2.1404  1.3190  1.3190  1.4394
  1.4394  1.5970  0.6418  1.3876  1.3876  1.2101  1.2101  0.6528  0.6528  0.4687
  0.4687  0.7861  0.7861  0.9791  0.9791  0.7847  0.7847  0.5981  0.5981  0.6550
  0.6550  0.0883  0.4143  0.0064  0.0020  0.0737  0.0737  0.2885  0.2885  0.2376
  0.2376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48820994
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.43812966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14720285
  PAW double counting   =     10800.10393901   -10824.97747222
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.77828062
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39011990 eV

  energy without entropy =     -237.39011990  energy(sigma->0) =     -237.39011990


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




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


    POTLOK:  cpu time      1.9527: real time      1.9662
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.7983: real time     48.1604
 BZINTS: Fermi energy:   -5.436307;  120.000000 electrons
         Band energy:-0.158897E+04;  BLOECHL correction:   -0.012957
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4731: real time      4.4983
    MIXING:  cpu time      0.2797: real time      0.2810
    --------------------------------------------
      LOOP:  cpu time     54.5181: real time     54.9204

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.5057717E-03  (-0.1213227E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4879373 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425869      0.000000     -0.674722 electrons x Angstroem
 Tr[quadrupol]     -1421.061821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175122 eV
 added-field ion interaction         16.220106 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10836E+00    rms(broyden)= 0.10836E+00
  rms(prec ) = 0.13042E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0943
  3.6793  3.6793  3.1294  3.1294  1.4895  1.4895  2.2078  2.2078  2.2116  0.7465
  1.4384  1.4384  1.6105  1.6105  1.3394  1.2398  1.2398  0.6851  0.6851  0.6159
  0.6159  0.8050  0.8050  0.9556  0.9556  0.8062  0.8062  0.0810  0.5685  0.5685
  0.5932  0.5338  0.5338  0.0049  0.0021  0.0957  0.0957  0.2401  0.2401  0.2868
  0.2868  0.2068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48951651
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.24526031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14668184
  PAW double counting   =     10800.06194906   -10824.93544783
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.97146420
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38961412 eV

  energy without entropy =     -237.38961412  energy(sigma->0) =     -237.38961412


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




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


    POTLOK:  cpu time      1.9560: real time      1.9694
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     37.2426: real time     37.5238
 BZINTS: Fermi energy:   -5.436375;  120.000000 electrons
         Band energy:-0.158899E+04;  BLOECHL correction:   -0.012954
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4533: real time      4.4874
    MIXING:  cpu time      0.2921: real time      0.2938
    --------------------------------------------
      LOOP:  cpu time     43.9587: real time     44.2892

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.3799833E-03  (-0.1722730E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4880161 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425513      0.000000     -0.674553 electrons x Angstroem
 Tr[quadrupol]     -1421.036017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175035 eV
 added-field ion interaction         16.216056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10816E+00    rms(broyden)= 0.10816E+00
  rms(prec ) = 0.13014E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1002
  3.5324  3.5324  3.1677  3.1677  2.2850  2.2365  2.2365  1.4837  1.4837  1.0210
  1.4221  1.4221  1.6671  1.6671  1.2472  1.2472  1.3085  0.5386  0.8838  0.8838
  0.9029  0.9029  0.6511  0.6511  0.8413  0.8413  0.8211  0.8211  0.6540  0.6540
  0.6339  0.4760  0.4760  0.2919  0.2919  0.0658  0.1583  0.1583  0.0021  0.0268
  0.0268  0.0737  0.4512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48555352
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.22278870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14675071
  PAW double counting   =     10800.05521045   -10824.92871344
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.98965747
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38923414 eV

  energy without entropy =     -237.38923414  energy(sigma->0) =     -237.38923414


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




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


    POTLOK:  cpu time      1.9565: real time      1.9678
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.3674: real time     44.7394
 BZINTS: Fermi energy:   -5.438675;  120.000000 electrons
         Band energy:-0.158940E+04;  BLOECHL correction:   -0.013190
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4710: real time      4.4991
    MIXING:  cpu time      0.3039: real time      0.3054
    --------------------------------------------
      LOOP:  cpu time     51.1131: real time     51.5261

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.5665624E-03  (-0.1694301E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4880700 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425323      0.000000     -0.674463 electrons x Angstroem
 Tr[quadrupol]     -1420.692106

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174988 eV
 added-field ion interaction         16.213891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11445E+00    rms(broyden)= 0.11445E+00
  rms(prec ) = 0.13616E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1442
  4.0779  4.0779  3.0690  3.0690  2.1448  2.1448  2.2097  2.2097  2.1537  1.8536
  1.1246  1.1246  0.7154  1.3093  1.3093  1.4864  1.4864  1.2916  1.2916  0.6930
  0.6930  0.8732  0.8732  0.9101  0.9101  0.5657  0.5657  0.8102  0.8102  0.1345
  0.1345  0.0487  0.0252  0.0020  0.1092  0.1092  0.2846  0.2846  0.6164  0.6164
  0.6253  0.5284  0.5284  0.4423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48343576
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.80804233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14673266
  PAW double counting   =     10800.00089897   -10824.87445960
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1589.40277696
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38980070 eV

  energy without entropy =     -237.38980070  energy(sigma->0) =     -237.38980070


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




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


    POTLOK:  cpu time      1.9627: real time      1.9729
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     47.2138: real time     47.5660
 BZINTS: Fermi energy:   -5.444162;  120.000000 electrons
         Band energy:-0.159034E+04;  BLOECHL correction:   -0.013157
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4505: real time      4.4773
    MIXING:  cpu time      0.2863: real time      0.2878
    --------------------------------------------
      LOOP:  cpu time     53.9277: real time     54.3186

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.4357571E-02  (-0.2029480E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4896129 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421509      0.000000     -0.672659 electrons x Angstroem
 Tr[quadrupol]     -1419.967523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174053 eV
 added-field ion interaction         16.170506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11616E+00    rms(broyden)= 0.11616E+00
  rms(prec ) = 0.13627E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1292
  4.5487  3.5735  3.5735  2.3526  2.3526  2.1840  2.1840  1.4637  1.4637  1.5615
  1.5615  1.4839  1.4839  0.9032  0.9032  0.6270  1.1417  1.1417  1.0682  1.0682
  0.9708  0.6163  0.6163  0.7132  0.7132  0.8005  0.7261  0.7261  0.5252  0.5252
  0.0916  0.1527  0.1527  0.0216  0.0042  0.3234  0.1922  0.1922  0.2327  0.2327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44098576
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.82509375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14506011
  PAW double counting   =     10800.03880974   -10824.91263123
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.33698457
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38544313 eV

  energy without entropy =     -237.38544313  energy(sigma->0) =     -237.38544313


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




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


    POTLOK:  cpu time      1.9555: real time      1.9703
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.6381: real time     46.0240
 BZINTS: Fermi energy:   -5.444615;  120.000000 electrons
         Band energy:-0.159028E+04;  BLOECHL correction:   -0.012913
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4559: real time      4.4863
    MIXING:  cpu time      0.2749: real time      0.2766
    --------------------------------------------
      LOOP:  cpu time     52.3388: real time     52.7717

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1302427E-02  (-0.2668908E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4895667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419096      0.000000     -0.671517 electrons x Angstroem
 Tr[quadrupol]     -1419.980738

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173463 eV
 added-field ion interaction         16.143059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10313E+00    rms(broyden)= 0.10313E+00
  rms(prec ) = 0.12371E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1724
  5.1789  3.4988  3.4988  2.2576  2.2576  2.3298  2.3298  2.1484  2.1484  1.5843
  1.5843  0.6610  1.4659  1.4659  1.5066  0.7627  0.7627  1.0390  1.0390  1.0289
  1.0289  0.6391  0.6391  0.9062  0.9062  0.6836  0.6836  0.6724  0.5466  0.5466
  0.3326  0.3326  0.1133  0.1232  0.1232  0.0110  0.0059  0.1496  0.1496  0.4985
  0.4274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41412921
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.85468410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14458625
  PAW double counting   =     10800.35490371   -10825.22888114
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.27860543
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38414070 eV

  energy without entropy =     -237.38414070  energy(sigma->0) =     -237.38414070


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




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


    POTLOK:  cpu time      1.9645: real time      1.9749
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     44.1410: real time     44.4874
 BZINTS: Fermi energy:   -5.445885;  120.000000 electrons
         Band energy:-0.158981E+04;  BLOECHL correction:   -0.011581
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4526: real time      4.4818
    MIXING:  cpu time      0.2835: real time      0.2848
    --------------------------------------------
      LOOP:  cpu time     50.8558: real time     51.2432

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.3120629E-02  (-0.1579124E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4916884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.420206      0.000000     -0.672042 electrons x Angstroem
 Tr[quadrupol]     -1420.305842

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173734 eV
 added-field ion interaction         16.155692 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97138E-01    rms(broyden)= 0.97138E-01
  rms(prec ) = 0.11592E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2003
  4.9126  3.6135  3.6135  3.0388  3.0388  2.3082  2.3082  2.1382  2.1382  1.6857
  1.6857  1.7384  0.7287  1.4604  1.4604  0.8158  0.8158  1.0629  1.0629  0.8595
  0.8595  0.7047  0.7047  0.1062  0.1467  0.1467  0.2836  0.2836  0.0421  0.0121
  0.0045  0.1427  0.6933  0.6933  0.5434  0.5434  0.8872  0.7577  0.7577  0.4098
  0.6012  0.6012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42649009
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.33143286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14608621
  PAW double counting   =     10800.62532507   -10825.49950224
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1589.81239714
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38102008 eV

  energy without entropy =     -237.38102008  energy(sigma->0) =     -237.38102008


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




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


    POTLOK:  cpu time      1.9569: real time      1.9685
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     52.3360: real time     52.7313
 BZINTS: Fermi energy:   -5.446758;  120.000000 electrons
         Band energy:-0.158973E+04;  BLOECHL correction:   -0.010928
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4589: real time      4.4930
    MIXING:  cpu time      0.2945: real time      0.2963
    --------------------------------------------
      LOOP:  cpu time     59.0602: real time     59.5031

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.7680906E-03  (-0.1440585E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4919502 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421006      0.000000     -0.672421 electrons x Angstroem
 Tr[quadrupol]     -1420.390816

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173930 eV
 added-field ion interaction         16.164785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94257E-01    rms(broyden)= 0.94257E-01
  rms(prec ) = 0.11300E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1852
  4.6052  3.7306  3.7306  3.0103  3.0103  2.2475  2.2475  2.1697  2.1697  1.6398
  1.6398  1.6655  1.6655  0.6674  0.9037  0.9037  1.3308  0.7998  0.7998  0.8648
  0.8648  1.0503  1.0503  0.4029  0.4029  0.8867  0.6843  0.6843  0.7408  0.7408
  0.6479  0.6479  0.5290  0.5290  0.1477  0.1477  0.2733  0.2733  0.0095  0.0151
  0.0151  0.0427  0.3763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.43538813
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.42485531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14630676
  PAW double counting   =     10800.71584639   -10825.59013098
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1589.72721777
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38025199 eV

  energy without entropy =     -237.38025199  energy(sigma->0) =     -237.38025199


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




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


    POTLOK:  cpu time      1.9581: real time      1.9773
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     38.4263: real time     38.7540
 BZINTS: Fermi energy:   -5.446423;  120.000000 electrons
         Band energy:-0.158974E+04;  BLOECHL correction:   -0.011104
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4539: real time      4.4851
    MIXING:  cpu time      0.3012: real time      0.3027
    --------------------------------------------
      LOOP:  cpu time     45.1541: real time     45.5338

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2425377E-03  (-0.1171601E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4918905 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.420817      0.000000     -0.672331 electrons x Angstroem
 Tr[quadrupol]     -1420.386497

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173884 eV
 added-field ion interaction         16.162634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94981E-01    rms(broyden)= 0.94981E-01
  rms(prec ) = 0.11373E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2020
  5.0097  3.4835  3.4835  3.5691  3.5691  2.1919  2.1919  2.1687  2.1687  1.5937
  1.5937  1.7172  1.7172  1.1937  1.1937  0.6841  0.6841  0.4206  1.2395  0.8729
  0.8729  1.0615  1.0615  0.5419  0.5419  0.9376  0.6984  0.6984  0.1674  0.1674
  0.3941  0.3941  0.0643  0.0053  0.0086  0.0871  0.2199  0.7414  0.7035  0.7035
  0.5303  0.5303  0.5963  0.4153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.43328277
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.40833736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14614111
  PAW double counting   =     10800.69295555   -10825.56723334
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1589.74171405
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38049452 eV

  energy without entropy =     -237.38049452  energy(sigma->0) =     -237.38049452


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.9576: real time      1.9710
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     36.0236: real time     36.3058
 BZINTS: Fermi energy:   -5.445135;  120.000000 electrons
         Band energy:-0.158954E+04;  BLOECHL correction:   -0.011018
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4680: real time      4.4960
    MIXING:  cpu time      0.2852: real time      0.2873
    --------------------------------------------
      LOOP:  cpu time     42.7487: real time     43.0743

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.6669075E-03  (-0.1147056E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4917994 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421088      0.000000     -0.672460 electrons x Angstroem
 Tr[quadrupol]     -1420.434954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173950 eV
 added-field ion interaction         16.165724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95201E-01    rms(broyden)= 0.95201E-01
  rms(prec ) = 0.11402E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2317
  6.0859  4.4593  4.4593  2.7751  2.7751  1.9360  1.9360  1.9576  1.8330  1.8330
  1.3891  1.3891  1.0809  1.0809  0.7675  0.7675  0.3779  1.1193  1.1193  0.6361
  0.6361  0.7938  0.7938  0.8462  0.8462  0.7449  0.7449  0.7363  0.6114  0.6114
  0.6056  0.2638  0.2638  0.4053  0.3619  0.1779  0.0071  0.0071  0.0024  0.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.43630668
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.61356574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14695067
  PAW double counting   =     10800.81550675   -10825.68983277
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1589.54093782
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38116143 eV

  energy without entropy =     -237.38116143  energy(sigma->0) =     -237.38116143


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.9606: real time      1.9718
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.2514: real time     43.6084
 BZINTS: Fermi energy:   -5.441235;  120.000000 electrons
         Band energy:-0.158868E+04;  BLOECHL correction:   -0.011681
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4565: real time      4.4904
    MIXING:  cpu time      0.2733: real time      0.2747
    --------------------------------------------
      LOOP:  cpu time     49.9560: real time     50.3597

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.7087294E-02  ( 0.2029731E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4910308 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.426823      0.000000     -0.675174 electrons x Angstroem
 Tr[quadrupol]     -1421.029189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175357 eV
 added-field ion interaction         16.230962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99673E-01    rms(broyden)= 0.99673E-01
  rms(prec ) = 0.11910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2383
  6.0556  4.3893  4.3893  2.8582  2.8582  1.8839  1.8839  1.8785  1.8785  1.8462
  1.3269  1.3269  1.4911  1.4911  0.7408  0.7300  0.7300  1.1293  1.1293  0.7835
  0.7835  0.4948  0.4948  0.8480  0.8480  0.2959  0.2959  0.0020  0.0020  0.0159
  0.0690  0.7662  0.7662  0.4043  0.4043  0.3164  0.7217  0.7217  0.6208  0.6208
  0.4781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.50013748
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.54418213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14887416
  PAW double counting   =     10801.06173587   -10825.93610865
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.68311627
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38824872 eV

  energy without entropy =     -237.38824872  energy(sigma->0) =     -237.38824872


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.9573: real time      1.9678
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     38.7414: real time     39.0308
 BZINTS: Fermi energy:   -5.441106;  120.000000 electrons
         Band energy:-0.158869E+04;  BLOECHL correction:   -0.011611
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4762: real time      4.5013
    MIXING:  cpu time      0.2856: real time      0.2876
    --------------------------------------------
      LOOP:  cpu time     45.4756: real time     45.8027

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.2556959E-03  (-0.1696998E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4910583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.426583      0.000000     -0.675060 electrons x Angstroem
 Tr[quadrupol]     -1421.015237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175298 eV
 added-field ion interaction         16.228230 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99512E-01    rms(broyden)= 0.99512E-01
  rms(prec ) = 0.11887E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2208
  6.0250  4.4251  4.4251  2.9395  2.9395  1.8612  1.8612  1.9009  1.9009  1.8194
  1.5762  1.5762  1.3270  1.3270  0.7262  0.7605  0.7605  1.1331  1.1331  0.7218
  0.7218  0.5926  0.5926  0.8294  0.8294  0.7746  0.7746  0.7152  0.7152  0.6254
  0.6254  0.4634  0.4127  0.4127  0.2842  0.2842  0.3483  0.1031  0.0205  0.0006
  0.0048  0.0048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.49746527
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.53311134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14889595
  PAW double counting   =     10801.06589284   -10825.94026221
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.69128434
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38799303 eV

  energy without entropy =     -237.38799303  energy(sigma->0) =     -237.38799303


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      1.9582: real time      1.9686
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     37.5073: real time     37.8216
 BZINTS: Fermi energy:   -5.440060;  120.000000 electrons
         Band energy:-0.158863E+04;  BLOECHL correction:   -0.011533
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4463: real time      4.4795
    MIXING:  cpu time      0.2931: real time      0.2952
    --------------------------------------------
      LOOP:  cpu time     44.2194: real time     44.5796

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.7089705E-03  (-0.5557103E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4911793 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425807      0.000000     -0.674693 electrons x Angstroem
 Tr[quadrupol]     -1421.012131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175107 eV
 added-field ion interaction         16.219407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99348E-01    rms(broyden)= 0.99348E-01
  rms(prec ) = 0.11856E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2525
  6.0293  4.3210  4.3210  3.0968  3.0968  1.7534  1.5504  1.5504  1.9144  1.9144
  1.8485  1.8485  1.5844  1.5844  1.6650  0.7587  0.7587  0.9093  0.9093  1.1476
  1.1476  0.6745  0.6745  0.2382  0.2382  0.8401  0.8401  0.3125  0.3125  0.0032
  0.0032  0.0247  0.1027  0.7628  0.7628  0.5002  0.5002  0.2975  0.7077  0.7077
  0.5877  0.5877  0.4684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48883222
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.58241995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14918725
  PAW double counting   =     10801.12514634   -10825.99949679
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.63294392
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38728406 eV

  energy without entropy =     -237.38728406  energy(sigma->0) =     -237.38728406


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.9556: real time      1.9680
    SETDIJ:  cpu time      0.0054: real time      0.0057
     EDDAV:  cpu time     46.2789: real time     46.6470
 BZINTS: Fermi energy:   -5.434946;  120.000000 electrons
         Band energy:-0.158830E+04;  BLOECHL correction:   -0.011865
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4783: real time      4.5092
    MIXING:  cpu time      0.3032: real time      0.3056
    --------------------------------------------
      LOOP:  cpu time     53.0304: real time     53.4445

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.1223758E-02  ( 0.4217029E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4909205 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423072      0.000000     -0.673399 electrons x Angstroem
 Tr[quadrupol]     -1421.074991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174436 eV
 added-field ion interaction         16.188293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10139E+00    rms(broyden)= 0.10139E+00
  rms(prec ) = 0.12083E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2407
  5.6499  4.0565  4.0565  3.5537  3.5537  1.7335  2.0041  2.0041  1.9364  1.9364
  1.5461  1.5461  1.6106  1.6106  1.0233  1.0233  0.7810  0.7810  1.2356  1.2356
  1.2786  0.7103  0.7103  0.1969  0.1969  0.8959  0.8959  0.2347  0.2347  0.0001
  0.0224  0.0069  0.1281  0.3373  0.3373  0.5006  0.5006  0.7532  0.7532  0.6843
  0.6843  0.5703  0.5703  0.5079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45838952
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.88695065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14993014
  PAW double counting   =     10801.30658281   -10826.18082823
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.29759469
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38606030 eV

  energy without entropy =     -237.38606030  energy(sigma->0) =     -237.38606030


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      1.9602: real time      1.9726
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.6949: real time     46.0515
 BZINTS: Fermi energy:   -5.433236;  120.000000 electrons
         Band energy:-0.158823E+04;  BLOECHL correction:   -0.011913
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4694: real time      4.4989
    MIXING:  cpu time      0.2809: real time      0.2828
    --------------------------------------------
      LOOP:  cpu time     52.4200: real time     52.8204

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.9827185E-03  (-0.4881282E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4910007 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421565      0.000000     -0.672685 electrons x Angstroem
 Tr[quadrupol]     -1421.045570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174067 eV
 added-field ion interaction         16.171148 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10224E+00    rms(broyden)= 0.10224E+00
  rms(prec ) = 0.12152E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2208
  5.5337  2.3731  3.2778  3.2778  3.3423  3.3423  2.5200  1.3780  1.3780  1.7097
  1.7097  1.8121  0.6806  0.6806  1.6479  1.2116  1.2116  1.1426  1.1426  0.4210
  0.4210  0.6683  0.6683  0.8023  0.8023  0.0071  0.0016  0.0308  0.0308  0.3956
  0.3956  0.7109  0.7109  0.3163  0.3163  0.5825  0.5825  0.4670  0.4670  0.6639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44161421
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.93818692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14995930
  PAW double counting   =     10801.41568509   -10826.28983763
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.22872244
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38507758 eV

  energy without entropy =     -237.38507758  energy(sigma->0) =     -237.38507758


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.9551: real time      1.9693
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     41.5460: real time     41.8809
 BZINTS: Fermi energy:   -5.428954;  120.000000 electrons
         Band energy:-0.158777E+04;  BLOECHL correction:   -0.013709
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4678: real time      4.4949
    MIXING:  cpu time      0.2722: real time      0.2741
    --------------------------------------------
      LOOP:  cpu time     48.2552: real time     48.6333

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.5925382E-02  (-0.5822671E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4896465 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423083      0.000000     -0.673404 electrons x Angstroem
 Tr[quadrupol]     -1421.287627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174439 eV
 added-field ion interaction         16.188412 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11095E+00    rms(broyden)= 0.11095E+00
  rms(prec ) = 0.13124E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2370
  5.7744  3.3476  3.3476  3.3645  3.3645  2.5005  2.6578  1.7487  1.7487  1.3826
  1.3826  1.7447  1.5924  1.5924  0.6731  0.6731  1.1932  1.1932  1.0874  0.7496
  0.7496  0.4056  0.4056  0.8847  0.8847  0.7128  0.7128  0.6983  0.6983  0.4344
  0.4344  0.5803  0.5803  0.2947  0.2947  0.3889  0.3889  0.0260  0.0078  0.0078
  0.0078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45850620
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.41916333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15020374
  PAW double counting   =     10801.55184684   -10826.42618951
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.77061771
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39100296 eV

  energy without entropy =     -237.39100296  energy(sigma->0) =     -237.39100296


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.9602: real time      1.9709
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     39.9388: real time     40.2420
 BZINTS: Fermi energy:   -5.429655;  120.000000 electrons
         Band energy:-0.158789E+04;  BLOECHL correction:   -0.013549
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4601: real time      4.4895
    MIXING:  cpu time      0.2820: real time      0.2835
    --------------------------------------------
      LOOP:  cpu time     46.6556: real time     47.0004

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.3399461E-03  (-0.9754323E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4897035 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422994      0.000000     -0.673362 electrons x Angstroem
 Tr[quadrupol]     -1421.184027

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174417 eV
 added-field ion interaction         16.187405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11032E+00    rms(broyden)= 0.11032E+00
  rms(prec ) = 0.13060E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2692
  5.8958  3.0366  3.6535  3.6535  3.2793  3.2793  2.6268  2.0468  2.0468  1.4682
  1.4682  1.7822  0.4955  0.4955  1.3528  1.3528  1.3419  0.4199  0.4199  0.9223
  0.9223  1.0667  1.0667  1.1857  1.0176  0.0090  0.0021  0.0257  0.0594  0.5195
  0.5195  0.3187  0.3187  0.4705  0.4705  0.6383  0.6383  0.6848  0.6848  0.5526
  0.5526  0.5446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45752102
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.29282626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14953866
  PAW double counting   =     10801.62762862   -10826.50199774
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.89493812
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39066302 eV

  energy without entropy =     -237.39066302  energy(sigma->0) =     -237.39066302


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.9611: real time      1.9720
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     35.0721: real time     35.3504
 BZINTS: Fermi energy:   -5.429733;  120.000000 electrons
         Band energy:-0.158777E+04;  BLOECHL correction:   -0.013761
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4703: real time      4.5008
    MIXING:  cpu time      0.2888: real time      0.2905
    --------------------------------------------
      LOOP:  cpu time     41.8069: real time     42.1283

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.7642715E-03  (-0.9554966E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4896716 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423822      0.000000     -0.673754 electrons x Angstroem
 Tr[quadrupol]     -1421.347131

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174620 eV
 added-field ion interaction         16.196826 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11026E+00    rms(broyden)= 0.11026E+00
  rms(prec ) = 0.13060E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2914
  6.3262  3.1201  3.9987  3.9987  3.0539  3.0539  2.4865  2.1384  2.1384  2.0754
  1.4776  1.4776  1.7212  0.4482  0.4482  1.4415  1.4415  0.4233  0.4233  1.0864
  1.0864  0.9599  0.9599  1.0154  0.9921  0.0093  0.0022  0.0254  0.1069  0.2928
  0.2928  0.5232  0.5232  0.6574  0.6574  0.5154  0.5154  0.6829  0.6829  0.6831
  0.6831  0.4419  0.4419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46673867
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.42682095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15013919
  PAW double counting   =     10801.53873434   -10826.41312057
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.77150876
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39142729 eV

  energy without entropy =     -237.39142729  energy(sigma->0) =     -237.39142729


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.9553: real time      1.9695
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     33.2756: real time     33.5669
 BZINTS: Fermi energy:   -5.428860;  120.000000 electrons
         Band energy:-0.158783E+04;  BLOECHL correction:   -0.013864
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4682: real time      4.4948
    MIXING:  cpu time      0.2955: real time      0.2975
    --------------------------------------------
      LOOP:  cpu time     40.0084: real time     40.3425

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.6058021E-04  (-0.1188016E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4894426 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422932      0.000000     -0.673332 electrons x Angstroem
 Tr[quadrupol]     -1421.209832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174402 eV
 added-field ion interaction         16.186700 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11225E+00    rms(broyden)= 0.11225E+00
  rms(prec ) = 0.13271E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3041
  6.4066  3.1686  4.1689  4.1689  2.9134  2.9134  2.9453  2.1884  2.1884  1.8938
  1.8938  0.6040  0.6040  1.1570  1.1570  1.4102  1.4102  1.4985  1.4985  0.9414
  0.9414  0.3183  0.3183  1.0199  0.9746  0.8116  0.8116  0.0066  0.0018  0.0250
  0.0808  0.4681  0.4681  0.3311  0.3311  0.5816  0.5816  0.7337  0.7337  0.6819
  0.6819  0.4356  0.4356  0.4778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45683111
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.35319782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14964323
  PAW double counting   =     10801.58485206   -10826.45921749
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.83468860
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39136671 eV

  energy without entropy =     -237.39136671  energy(sigma->0) =     -237.39136671


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.9575: real time      1.9679
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.1662: real time     44.4888
 BZINTS: Fermi energy:   -5.427461;  120.000000 electrons
         Band energy:-0.158793E+04;  BLOECHL correction:   -0.013140
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4602: real time      4.4865
    MIXING:  cpu time      0.2840: real time      0.2854
    --------------------------------------------
      LOOP:  cpu time     50.8821: real time     51.2428

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3840679E-02  (-0.5603172E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4900087 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418572      0.000000     -0.671269 electrons x Angstroem
 Tr[quadrupol]     -1420.846581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173335 eV
 added-field ion interaction         16.137096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11057E+00    rms(broyden)= 0.11057E+00
  rms(prec ) = 0.13039E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2865
  5.5131  3.3782  3.7294  3.7294  3.0676  3.0676  2.3426  1.6957  1.6957  1.8963
  1.8963  1.6562  1.6562  0.6869  0.6869  1.1883  1.1883  1.1978  1.1978  0.8133
  0.8133  0.1146  0.1146  0.0062  0.0062  0.0282  0.0986  0.4691  0.4691  0.9236
  0.9236  0.6311  0.6311  0.4649  0.4649  0.3982  0.6935  0.6935  0.6155  0.6155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.40829373
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.20429877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14860578
  PAW double counting   =     10801.55032949   -10826.42467912
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.93018793
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38752603 eV

  energy without entropy =     -237.38752603  energy(sigma->0) =     -237.38752603


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.9555: real time      1.9660
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     47.5343: real time     47.8718
 BZINTS: Fermi energy:   -5.417750;  120.000000 electrons
         Band energy:-0.158720E+04;  BLOECHL correction:   -0.013604
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4607: real time      4.4909
    MIXING:  cpu time      0.2741: real time      0.2763
    --------------------------------------------
      LOOP:  cpu time     54.2392: real time     54.6196

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3880001E-03  (-0.1946654E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4888979 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411687      0.000000     -0.668011 electrons x Angstroem
 Tr[quadrupol]     -1420.661154

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171656 eV
 added-field ion interaction         16.058773 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11386E+00    rms(broyden)= 0.11386E+00
  rms(prec ) = 0.13448E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2872
  5.5914  3.8115  3.4055  3.4055  3.4234  3.4234  2.4101  2.1302  1.6823  1.6823
  1.7962  1.6723  1.6723  0.5096  0.6226  0.6226  1.2271  1.2271  1.1203  1.1203
  0.5448  0.5448  0.8477  0.8477  0.1155  0.1155  0.0072  0.0072  0.0561  0.0901
  0.8782  0.8782  0.7573  0.7573  0.6265  0.6265  0.4456  0.4456  0.3954  0.6157
  0.6157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33164966
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.85482051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14875469
  PAW double counting   =     10801.93892118   -10826.81302079
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.20303307
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38713803 eV

  energy without entropy =     -237.38713803  energy(sigma->0) =     -237.38713803


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.9528: real time      1.9649
    SETDIJ:  cpu time      0.0054: real time      0.0056
     EDDAV:  cpu time     43.3220: real time     43.6846
 BZINTS: Fermi energy:   -5.417915;  120.000000 electrons
         Band energy:-0.158721E+04;  BLOECHL correction:   -0.013588
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4668: real time      4.4946
    MIXING:  cpu time      0.2814: real time      0.2831
    --------------------------------------------
      LOOP:  cpu time     50.0373: real time     50.4417

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) : 0.1433626E-03  (-0.4409871E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4889634 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411726      0.000000     -0.668030 electrons x Angstroem
 Tr[quadrupol]     -1420.662218

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171666 eV
 added-field ion interaction         16.059222 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11339E+00    rms(broyden)= 0.11339E+00
  rms(prec ) = 0.13398E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2653
  5.6199  3.7136  3.5088  3.5088  3.2978  3.2978  2.5059  2.1427  1.6625  1.6625
  0.7190  1.8193  1.6657  1.6657  0.6441  0.6441  1.1945  1.1945  1.1390  1.1390
  0.1707  0.1707  0.0051  0.0051  0.0462  0.0462  0.5837  0.5837  0.8223  0.8223
  0.8684  0.8684  0.7788  0.7788  0.5903  0.5903  0.3763  0.3763  0.6083  0.6083
  0.4074  0.2905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33208924
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.84543676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14877331
  PAW double counting   =     10801.94101983   -10826.81512543
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.21272567
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38699467 eV

  energy without entropy =     -237.38699467  energy(sigma->0) =     -237.38699467


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.9560: real time      1.9679
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     35.4082: real time     35.6810
 BZINTS: Fermi energy:   -5.418753;  120.000000 electrons
         Band energy:-0.158730E+04;  BLOECHL correction:   -0.013539
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.4581: real time      4.4838
    MIXING:  cpu time      0.2931: real time      0.2945
    --------------------------------------------
      LOOP:  cpu time     42.1293: real time     42.4412

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.7185390E-04  (-0.3773167E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4890180 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411897      0.000000     -0.668110 electrons x Angstroem
 Tr[quadrupol]     -1420.658528

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171707 eV
 added-field ion interaction         16.061169 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11262E+00    rms(broyden)= 0.11262E+00
  rms(prec ) = 0.13319E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2893
  4.8191  4.8191  3.3198  3.2447  3.2447  1.9799  2.9647  2.6210  1.7040  1.7040
  2.0424  1.8073  1.5382  1.5382  1.4227  1.4227  1.2194  1.2194  1.1173  1.1173
  0.4900  0.4900  0.8617  0.8617  0.1593  0.1398  0.1398  0.0057  0.0057  0.0369
  0.3220  0.3220  0.7196  0.7196  0.7945  0.7945  0.6134  0.6134  0.4198  0.4198
  0.6189  0.5650  0.4620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33399401
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.75772008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14878917
  PAW double counting   =     10801.92774703   -10826.80189899
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.30224476
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38692281 eV

  energy without entropy =     -237.38692281  energy(sigma->0) =     -237.38692281


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.9538: real time      1.9646
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     45.6437: real time     46.0030
 BZINTS: Fermi energy:   -5.426809;  120.000000 electrons
         Band energy:-0.158795E+04;  BLOECHL correction:   -0.012516
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4517: real time      4.4851
    MIXING:  cpu time      0.3021: real time      0.3038
    --------------------------------------------
      LOOP:  cpu time     52.3654: real time     52.7707

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.4570080E-02  (-0.3928278E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4903971 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.413680      0.000000     -0.668954 electrons x Angstroem
 Tr[quadrupol]     -1420.759532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172141 eV
 added-field ion interaction         16.081448 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98360E-01    rms(broyden)= 0.98360E-01
  rms(prec ) = 0.11821E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3213
  4.6858  3.2747  2.7935  3.6972  3.6972  3.6932  2.7501  2.7501  1.7339  1.7339
  2.0661  1.8112  1.8112  1.8884  1.6702  1.6702  1.1354  1.1354  0.9399  0.9399
  1.1847  1.1847  0.9918  0.9918  0.2516  0.2516  0.0765  0.0028  0.0006  0.0321
  0.3954  0.3954  0.2530  0.2530  0.6553  0.6553  0.7521  0.7521  0.5991  0.5991
  0.4586  0.4586  0.6240  0.4411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.35383987
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81126.12680021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15034851
  PAW double counting   =     10801.96131220   -10826.83623851
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1587.94922540
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38235273 eV

  energy without entropy =     -237.38235273  energy(sigma->0) =     -237.38235273


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.9561: real time      1.9688
    SETDIJ:  cpu time      0.0241: real time      0.0242
     EDDAV:  cpu time     49.8669: real time     50.2510
 BZINTS: Fermi energy:   -5.433302;  120.000000 electrons
         Band energy:-0.158880E+04;  BLOECHL correction:   -0.012901
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4768: real time      4.5035
    MIXING:  cpu time      0.2852: real time      0.2868
    --------------------------------------------
      LOOP:  cpu time     56.6180: real time     57.0432

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2726759E-02  (-0.3929942E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4905733 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416101      0.000000     -0.670100 electrons x Angstroem
 Tr[quadrupol]     -1420.758754

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172731 eV
 added-field ion interaction         16.108993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95724E-01    rms(broyden)= 0.95724E-01
  rms(prec ) = 0.11557E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2287
  3.7387  4.2282  3.0458  3.0458  1.4363  2.5766  2.5766  2.0209  1.8286  1.8286
  1.5898  1.5898  1.6331  1.5992  1.2535  1.2535  1.3074  1.3074  0.9005  0.9005
  0.1304  0.4960  0.4960  0.9932  0.9932  0.0009  0.0110  0.0522  0.1133  0.8833
  0.7063  0.7063  0.3667  0.3667  0.5934  0.5934  0.6532  0.4194  0.4194  0.4915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.38079397
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81125.29616334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15056623
  PAW double counting   =     10801.63476156   -10826.51048570
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1588.80350950
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37962597 eV

  energy without entropy =     -237.37962597  energy(sigma->0) =     -237.37962597


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.9596: real time      1.9704
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.9511: real time     46.2930
 BZINTS: Fermi energy:   -5.436792;  120.000000 electrons
         Band energy:-0.158985E+04;  BLOECHL correction:   -0.013503
       DOS:  cpu time      0.0089: real time      0.0091
    CHARGE:  cpu time      4.4672: real time      4.4925
    MIXING:  cpu time      0.2747: real time      0.2760
    --------------------------------------------
      LOOP:  cpu time     52.6669: real time     53.0465

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.3219340E-02  (-0.2712098E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4895178 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.412049      0.000000     -0.668183 electrons x Angstroem
 Tr[quadrupol]     -1420.102312

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171744 eV
 added-field ion interaction         16.062900 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99207E-01    rms(broyden)= 0.99207E-01
  rms(prec ) = 0.12001E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2613
  3.6789  4.2555  3.2960  3.2960  1.7107  2.9161  2.9161  1.9924  1.6947  1.6947
  1.6841  1.6841  1.6300  1.6300  1.3500  1.3500  1.4435  1.4435  1.0678  1.0678
  0.6330  0.6330  0.0827  0.5438  0.5438  0.0004  0.0215  0.0497  0.1337  0.7991
  0.7991  0.8492  0.6671  0.6671  0.4993  0.4993  0.6624  0.3244  0.5800  0.4991
  0.4231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33568889
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.19810441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14681078
  PAW double counting   =     10801.18800937   -10826.06381728
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1589.84940479
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37640663 eV

  energy without entropy =     -237.37640663  energy(sigma->0) =     -237.37640663


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.9483: real time      1.9600
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.0652: real time     45.4006
 BZINTS: Fermi energy:   -5.434628;  120.000000 electrons
         Band energy:-0.158990E+04;  BLOECHL correction:   -0.013727
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4459: real time      4.4711
    MIXING:  cpu time      0.2850: real time      0.2865
    --------------------------------------------
      LOOP:  cpu time     51.7589: real time     52.1327

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2412532E-03  (-0.2313860E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4848315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411878      0.000000     -0.668101 electrons x Angstroem
 Tr[quadrupol]     -1420.057685

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171703 eV
 added-field ion interaction         16.060948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12446E+00    rms(broyden)= 0.12446E+00
  rms(prec ) = 0.15007E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2671
  3.6744  4.5447  3.2275  3.2275  3.2697  1.6436  2.5762  1.7489  1.7489  1.8970
  1.3328  1.3328  1.6387  1.6387  1.6924  1.6924  1.5490  1.5490  1.1529  1.1529
  0.9431  0.9431  0.4889  0.4889  0.0807  0.9160  0.9160  0.0001  0.0138  0.0495
  0.8380  0.6660  0.6660  0.5416  0.5416  0.1455  0.2070  0.6819  0.6151  0.3781
  0.3781  0.4295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33377829
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.14624012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14839187
  PAW double counting   =     10801.33412187   -10826.20991505
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1589.90071304
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37616538 eV

  energy without entropy =     -237.37616538  energy(sigma->0) =     -237.37616538


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.9500: real time      1.9609
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     43.8601: real time     44.1892
 BZINTS: Fermi energy:   -5.433430;  120.000000 electrons
         Band energy:-0.158976E+04;  BLOECHL correction:   -0.013723
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4625: real time      4.4887
    MIXING:  cpu time      0.2920: real time      0.2935
    --------------------------------------------
      LOOP:  cpu time     50.5790: real time     50.9468

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.5085973E-03  (-0.8197596E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4847301 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.412307      0.000000     -0.668305 electrons x Angstroem
 Tr[quadrupol]     -1420.138463

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171807 eV
 added-field ion interaction         16.065836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12557E+00    rms(broyden)= 0.12557E+00
  rms(prec ) = 0.15128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2743
  3.7122  4.9478  3.8950  3.1833  3.1833  1.6974  2.3828  2.1324  1.8132  1.8132
  1.8805  1.8805  1.3819  1.3819  1.4553  1.4553  1.4989  1.4989  1.1433  1.1433
  0.7881  0.7881  0.1269  0.4889  0.4889  0.9547  0.9547  0.0000  0.0334  0.0590
  0.0590  0.8386  0.6083  0.6083  0.6555  0.6555  0.6792  0.5634  0.5634  0.3597
  0.3597  0.3410  0.3410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33856187
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.28861474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14881013
  PAW double counting   =     10801.35324099   -10826.22900799
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1589.76407503
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37667398 eV

  energy without entropy =     -237.37667398  energy(sigma->0) =     -237.37667398


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.9557: real time      1.9664
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     34.7943: real time     35.0513
 BZINTS: Fermi energy:   -5.436900;  120.000000 electrons
         Band energy:-0.159004E+04;  BLOECHL correction:   -0.013664
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4572: real time      4.4856
    MIXING:  cpu time      0.2996: real time      0.3017
    --------------------------------------------
      LOOP:  cpu time     41.5215: real time     41.8198

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.2540917E-03  (-0.6785360E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4890440 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.412658      0.000000     -0.668470 electrons x Angstroem
 Tr[quadrupol]     -1420.040450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171892 eV
 added-field ion interaction         16.069820 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10368E+00    rms(broyden)= 0.10368E+00
  rms(prec ) = 0.12484E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3026
  3.9052  4.5542  4.5542  3.3751  3.3751  1.5568  2.4155  2.4155  1.9131  1.9131
  1.5252  1.5252  1.9151  1.8583  1.5830  1.5830  1.1774  1.1774  1.3164  1.3164
  0.2135  0.5088  0.5088  0.8396  0.8396  0.0007  0.0272  0.0272  0.0387  0.9587
  0.9587  0.3909  0.3909  0.3274  0.3274  0.5669  0.5669  0.7040  0.7040  0.5584
  0.5584  0.8210  0.7617  0.7617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.34246060
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.01598126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14783691
  PAW double counting   =     10801.32028149   -10826.19590975
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.04002686
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37692807 eV

  energy without entropy =     -237.37692807  energy(sigma->0) =     -237.37692807


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.9487: real time      1.9616
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.1399: real time     44.5109
 BZINTS: Fermi energy:   -5.440944;  120.000000 electrons
         Band energy:-0.159089E+04;  BLOECHL correction:   -0.013398
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.4690: real time      4.4939
    MIXING:  cpu time      0.2764: real time      0.2778
    --------------------------------------------
      LOOP:  cpu time     50.8478: real time     51.2581

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.6502732E-03  (-0.6177406E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4830875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.412757      0.000000     -0.668517 electrons x Angstroem
 Tr[quadrupol]     -1419.719252

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171917 eV
 added-field ion interaction         16.070953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13713E+00    rms(broyden)= 0.13713E+00
  rms(prec ) = 0.16505E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2532
  5.2656  3.9964  3.9572  2.7985  2.7985  2.2646  2.2646  2.2994  2.0081  1.8044
  1.6151  1.6151  0.5945  1.4078  1.4078  1.3030  0.5655  0.5655  1.0208  1.0208
  0.7849  0.7849  0.0962  0.0018  0.0440  0.0440  0.1989  0.1989  0.9348  0.9348
  0.8095  0.8095  0.2832  0.4348  0.4348  0.3717  0.6658  0.5976  0.5976  0.5255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.34356875
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.16893678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14671229
  PAW double counting   =     10801.34406988   -10826.21950092
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.88790236
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37757834 eV

  energy without entropy =     -237.37757834  energy(sigma->0) =     -237.37757834


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.9312: real time      1.9417
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     44.4689: real time     44.8078
 BZINTS: Fermi energy:   -5.432446;  120.000000 electrons
         Band energy:-0.159210E+04;  BLOECHL correction:   -0.013302
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4911: real time      4.5180
    MIXING:  cpu time      0.2735: real time      0.2757
    --------------------------------------------
      LOOP:  cpu time     51.1794: real time     51.5579

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1839433E-02  (-0.4527364E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4845486 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400464      0.000000     -0.662700 electrons x Angstroem
 Tr[quadrupol]     -1418.654888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168938 eV
 added-field ion interaction         15.931105 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18359E+00    rms(broyden)= 0.18359E+00
  rms(prec ) = 0.21473E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2762
  5.7290  3.8769  3.8089  2.5313  2.5313  2.7354  2.7354  1.9412  1.9412  2.2851
  1.6682  1.6682  1.8539  1.4379  1.4379  1.2832  1.2832  1.0123  1.0123  0.8232
  0.8232  0.5397  0.5397  0.6406  0.6406  0.0835  0.0835  0.0038  0.0050  0.0804
  0.0804  0.8044  0.8044  0.6354  0.6354  0.2341  0.2708  0.3855  0.3855  0.5264
  0.5264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20670005
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.82102550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14576462
  PAW double counting   =     10801.12106549   -10825.99650376
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.09982948
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37941778 eV

  energy without entropy =     -237.37941778  energy(sigma->0) =     -237.37941778


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.9306: real time      1.9414
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     46.6043: real time     46.9495
 BZINTS: Fermi energy:   -5.423404;  120.000000 electrons
         Band energy:-0.159069E+04;  BLOECHL correction:   -0.013635
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4937: real time      4.5188
    MIXING:  cpu time      0.2827: real time      0.2847
    --------------------------------------------
      LOOP:  cpu time     53.3255: real time     53.7086

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.2906785E-02  (-0.1317313E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4758124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401700      0.000000     -0.663285 electrons x Angstroem
 Tr[quadrupol]     -1419.570515

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169236 eV
 added-field ion interaction         15.945165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20098E+00    rms(broyden)= 0.20098E+00
  rms(prec ) = 0.23846E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2817
  5.7486  4.1849  3.7725  2.6282  2.6282  2.7179  2.7179  1.9201  1.9201  2.4119
  0.8349  1.6085  1.6085  1.7819  1.4163  1.4163  1.2911  1.2911  0.5718  0.5718
  0.0625  0.0625  0.0043  0.0055  0.1305  0.1305  0.7990  0.7990  0.6431  0.6431
  0.9734  0.9734  0.8613  0.8613  0.7185  0.7185  0.2214  0.2774  0.4320  0.4320
  0.5207  0.5207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.22046228
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.24779968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14938050
  PAW double counting   =     10801.41470199   -10826.29040821
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.68725868
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37651099 eV

  energy without entropy =     -237.37651099  energy(sigma->0) =     -237.37651099


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.9331: real time      1.9436
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     48.1129: real time     48.4733
 BZINTS: Fermi energy:   -5.425811;  120.000000 electrons
         Band energy:-0.159099E+04;  BLOECHL correction:   -0.013569
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4938: real time      4.5215
    MIXING:  cpu time      0.2951: real time      0.2965
    --------------------------------------------
      LOOP:  cpu time     54.8497: real time     55.2496

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2653297E-04  (-0.1880017E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4853869 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400333      0.000000     -0.662638 electrons x Angstroem
 Tr[quadrupol]     -1419.417005

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168906 eV
 added-field ion interaction         15.929618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17663E+00    rms(broyden)= 0.17663E+00
  rms(prec ) = 0.20638E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2398
  6.3204  2.8850  3.4633  2.7255  2.7255  2.6498  2.6498  1.1967  1.8835  1.8835
  2.1391  1.7313  1.5764  1.5764  0.4323  0.4323  1.3085  1.3085  0.7113  0.7113
  1.3032  1.3032  0.5441  0.5441  0.9220  0.9220  0.8442  0.8442  0.7337  0.7337
  0.7239  0.7239  0.0074  0.0038  0.0414  0.0414  0.2141  0.2141  0.4439  0.4439
  0.3525  0.5993  0.4975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20524478
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.92642744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14768052
  PAW double counting   =     10801.32873290   -10826.20416222
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.99201686
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37653752 eV

  energy without entropy =     -237.37653752  energy(sigma->0) =     -237.37653752


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.9307: real time      1.9412
    SETDIJ:  cpu time      0.0068: real time      0.0070
     EDDAV:  cpu time     46.4175: real time     46.7643
 BZINTS: Fermi energy:   -5.435445;  120.000000 electrons
         Band energy:-0.159224E+04;  BLOECHL correction:   -0.010146
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4838: real time      4.5085
    MIXING:  cpu time      0.3013: real time      0.3028
    --------------------------------------------
      LOOP:  cpu time     53.1490: real time     53.5327

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.4835459E-02  (-0.1106901E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4864902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398309      0.000000     -0.661680 electrons x Angstroem
 Tr[quadrupol]     -1418.839095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168418 eV
 added-field ion interaction         15.906593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16850E+00    rms(broyden)= 0.16850E+00
  rms(prec ) = 0.19797E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2238
  6.3633  3.0932  3.4725  2.7766  2.7766  2.6340  2.6340  1.8621  1.8621  2.1250
  0.8067  1.3643  1.3643  1.5574  1.5574  1.0162  1.0162  1.3959  1.3959  0.4043
  0.4043  1.0392  1.0392  0.9276  0.9276  0.8670  0.8670  0.1445  0.5315  0.5315
  0.0062  0.0002  0.0339  0.0339  0.3195  0.3195  0.6386  0.6386  0.7102  0.7102
  0.4315  0.4315  0.3539  0.4642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18270794
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.64504550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14508802
  PAW double counting   =     10801.07905217   -10825.95460409
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.24331140
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37170207 eV

  energy without entropy =     -237.37170207  energy(sigma->0) =     -237.37170207


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.9338: real time      1.9445
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     45.3625: real time     45.7228
 BZINTS: Fermi energy:   -5.434773;  120.000000 electrons
         Band energy:-0.159222E+04;  BLOECHL correction:   -0.010296
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4826: real time      4.5103
    MIXING:  cpu time      0.2831: real time      0.2844
    --------------------------------------------
      LOOP:  cpu time     52.0766: real time     52.4767

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.5937961E-03  (-0.5996324E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4862424 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.397879      0.000000     -0.661477 electrons x Angstroem
 Tr[quadrupol]     -1418.811338

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168315 eV
 added-field ion interaction         15.901701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17136E+00    rms(broyden)= 0.17136E+00
  rms(prec ) = 0.20112E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2043
  5.5396  3.2588  3.2588  2.3002  2.3002  2.3928  2.1697  2.1697  0.8593  1.7974
  1.7974  1.8776  1.2871  1.2871  1.4026  1.4026  1.3374  1.3374  0.4074  0.9770
  0.9770  0.6803  0.6803  0.8268  0.8268  0.4350  0.4350  0.6668  0.6668  0.0458
  0.0008  0.0008  0.0711  0.0711  0.6401  0.3347  0.3347  0.4585  0.4585  0.4008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.17791948
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.66742853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14462987
  PAW double counting   =     10801.06894724   -10825.94450100
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.21627372
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37229586 eV

  energy without entropy =     -237.37229586  energy(sigma->0) =     -237.37229586


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.9349: real time      1.9454
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.7870: real time     48.1252
 BZINTS: Fermi energy:   -5.441241;  120.000000 electrons
         Band energy:-0.159350E+04;  BLOECHL correction:   -0.006880
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4839: real time      4.5101
    MIXING:  cpu time      0.2724: real time      0.2748
    --------------------------------------------
      LOOP:  cpu time     54.4930: real time     54.8703

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.3426669E-03  (-0.1132699E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4910166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.388754      0.000000     -0.657159 electrons x Angstroem
 Tr[quadrupol]     -1417.795261

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166124 eV
 added-field ion interaction         15.797899 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16519E+00    rms(broyden)= 0.16519E+00
  rms(prec ) = 0.19327E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1846
  4.9891  3.0519  3.0519  3.2344  2.4312  2.4312  2.4402  1.9118  1.9118  1.9340
  1.8365  1.1415  1.1415  1.3463  1.3463  1.0574  1.0574  0.4269  1.1671  1.1671
  0.5413  0.5413  1.0417  1.0417  0.8280  0.6918  0.6918  0.2631  0.2631  0.0465
  0.0020  0.0012  0.0653  0.1196  0.7227  0.6353  0.3090  0.3090  0.5481  0.4154
  0.4154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.07630768
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.27672324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14406689
  PAW double counting   =     10801.07104806   -10825.94623087
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.50483250
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37195319 eV

  energy without entropy =     -237.37195319  energy(sigma->0) =     -237.37195319


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      1.9323: real time      1.9436
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.5882: real time     46.9507
 BZINTS: Fermi energy:   -5.440732;  120.000000 electrons
         Band energy:-0.159347E+04;  BLOECHL correction:   -0.006344
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4736: real time      4.5000
    MIXING:  cpu time      0.2835: real time      0.2852
    --------------------------------------------
      LOOP:  cpu time     53.2922: real time     53.6942

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.3265911E-03  (-0.2580746E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4909989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.388228      0.000000     -0.656910 electrons x Angstroem
 Tr[quadrupol]     -1417.808442

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165999 eV
 added-field ion interaction         15.791921 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16616E+00    rms(broyden)= 0.16616E+00
  rms(prec ) = 0.19437E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1742
  4.8661  3.0963  3.0963  3.2170  2.5131  2.5131  2.4499  1.8379  1.8379  1.2680
  1.2680  1.9437  1.8820  0.5041  1.1514  1.1514  1.3210  1.3210  1.1415  1.1415
  0.5507  0.5507  1.0439  1.0439  0.2063  0.0292  0.0009  0.0356  0.0356  0.0763
  0.3160  0.3160  0.8348  0.6790  0.6790  0.6892  0.6892  0.2504  0.3545  0.4435
  0.4435  0.5257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.07045555
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.30727993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14413438
  PAW double counting   =     10801.09371555   -10825.96887435
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.46818861
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37162660 eV

  energy without entropy =     -237.37162660  energy(sigma->0) =     -237.37162660


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      1.9305: real time      1.9409
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.1929: real time     44.5213
 BZINTS: Fermi energy:   -5.436937;  120.000000 electrons
         Band energy:-0.159253E+04;  BLOECHL correction:   -0.008909
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4927: real time      4.5184
    MIXING:  cpu time      0.2889: real time      0.2905
    --------------------------------------------
      LOOP:  cpu time     50.9197: real time     51.2858

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.1317313E-02  (-0.6699815E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4869130 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.390544      0.000000     -0.658006 electrons x Angstroem
 Tr[quadrupol]     -1418.345478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166553 eV
 added-field ion interaction         15.818258 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16655E+00    rms(broyden)= 0.16655E+00
  rms(prec ) = 0.19577E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2079
  5.0988  2.5267  2.5267  3.2355  3.2355  2.0849  2.0849  2.4940  2.4940  1.8905
  1.8905  1.9010  1.4450  1.4450  1.6390  1.3465  1.3465  1.0463  1.0463  0.3525
  0.3525  1.0964  1.0964  0.4967  0.4967  0.8487  0.8487  0.0347  0.0042  0.0186
  0.0186  0.0783  0.6897  0.6897  0.5615  0.5615  0.4141  0.4141  0.2462  0.5299
  0.5299  0.3576  0.4233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.09623838
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.27059742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14444167
  PAW double counting   =     10801.14662903   -10826.02185717
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.52957458
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37030929 eV

  energy without entropy =     -237.37030929  energy(sigma->0) =     -237.37030929


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.9348: real time      1.9456
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.5842: real time     46.9649
 BZINTS: Fermi energy:   -5.451680;  120.000000 electrons
         Band energy:-0.159385E+04;  BLOECHL correction:   -0.009070
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4365: real time      4.4695
    MIXING:  cpu time      0.3038: real time      0.3061
    --------------------------------------------
      LOOP:  cpu time     53.2740: real time     53.7008

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.8399290E-03  (-0.4020574E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4897214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400535      0.000000     -0.662734 electrons x Angstroem
 Tr[quadrupol]     -1417.886280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168955 eV
 added-field ion interaction         15.931920 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13476E+00    rms(broyden)= 0.13476E+00
  rms(prec ) = 0.15959E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1478
  4.9286  2.9465  2.9465  1.5628  1.5628  2.0837  2.0837  2.5183  2.5183  1.5370
  1.5370  1.9223  1.9223  1.9097  1.4393  1.4393  0.5546  0.5546  1.1595  1.1595
  1.2711  1.2711  0.5139  0.5139  0.8046  0.8046  0.5704  0.5704  0.8367  0.7401
  0.7401  0.0404  0.0041  0.0041  0.0787  0.0787  0.1502  0.6818  0.3452  0.3452
  0.4520  0.4520  0.4425  0.5069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20749818
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.05592221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14141845
  PAW double counting   =     10800.84460432   -10825.72020626
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.85127266
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36946936 eV

  energy without entropy =     -237.36946936  energy(sigma->0) =     -237.36946936


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      1.9302: real time      1.9422
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     47.6921: real time     48.0787
 BZINTS: Fermi energy:   -5.451054;  120.000000 electrons
         Band energy:-0.159395E+04;  BLOECHL correction:   -0.008765
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4605: real time      4.4877
    MIXING:  cpu time      0.2829: real time      0.2844
    --------------------------------------------
      LOOP:  cpu time     54.3800: real time     54.8074

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1680277E-02  (-0.1922147E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4884485 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400628      0.000000     -0.662778 electrons x Angstroem
 Tr[quadrupol]     -1417.887199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168977 eV
 added-field ion interaction         15.932972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14883E+00    rms(broyden)= 0.14883E+00
  rms(prec ) = 0.17550E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1736
  4.5724  2.9199  2.9199  1.9831  1.9831  2.4949  2.4949  1.1766  1.1766  2.2287
  1.8105  1.8105  1.7244  1.7244  1.6474  1.3631  1.3631  1.1973  0.9602  0.9602
  0.9157  0.9157  0.4817  0.4817  0.7431  0.7431  0.6183  0.6183  0.6332  0.4857
  0.4857  0.3670  0.3670  0.2399  0.0258  0.0041  0.0031  0.0378  0.1462  0.1207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20852730
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.96226878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13994620
  PAW double counting   =     10800.67222271   -10825.54762849
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.94635938
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37114964 eV

  energy without entropy =     -237.37114964  energy(sigma->0) =     -237.37114964


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      1.9373: real time      1.9482
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     48.4165: real time     48.7882
 BZINTS: Fermi energy:   -5.456646;  120.000000 electrons
         Band energy:-0.159478E+04;  BLOECHL correction:   -0.009137
       DOS:  cpu time      0.0087: real time      0.0089
    CHARGE:  cpu time      4.4729: real time      4.4991
    MIXING:  cpu time      0.2751: real time      0.2764
    --------------------------------------------
      LOOP:  cpu time     55.1160: real time     55.5264

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1467011E-02  (-0.1571476E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4862527 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.402267      0.000000     -0.663554 electrons x Angstroem
 Tr[quadrupol]     -1417.641615

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169373 eV
 added-field ion interaction         15.951624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16487E+00    rms(broyden)= 0.16487E+00
  rms(prec ) = 0.19449E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1783
  3.6100  3.1065  3.1065  2.9936  2.9936  1.5818  1.5818  1.6553  1.6553  1.7603
  1.7603  2.2180  1.8834  1.8731  1.8731  1.0272  1.0272  1.1476  0.9609  0.9609
  1.0061  1.0061  0.9085  0.7854  0.7854  0.6755  0.6514  0.6514  0.5013  0.5013
  0.4864  0.3826  0.3826  0.0648  0.1788  0.1788  0.0103  0.0003  0.0149  0.1500
  0.2118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.22678383
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.14813702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13851765
  PAW double counting   =     10800.56038622   -10825.43567373
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.77890439
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37261665 eV

  energy without entropy =     -237.37261665  energy(sigma->0) =     -237.37261665


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      1.9341: real time      1.9453
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     42.9745: real time     43.2788
 BZINTS: Fermi energy:   -5.451585;  120.000000 electrons
         Band energy:-0.159435E+04;  BLOECHL correction:   -0.008660
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4817: real time      4.5087
    MIXING:  cpu time      0.2808: real time      0.2821
    --------------------------------------------
      LOOP:  cpu time     49.6855: real time     50.0295

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.3814395E-04  (-0.2685121E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4855326 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.399015      0.000000     -0.662014 electrons x Angstroem
 Tr[quadrupol]     -1417.791651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168588 eV
 added-field ion interaction         15.914622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17152E+00    rms(broyden)= 0.17152E+00
  rms(prec ) = 0.20210E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1578
  3.9294  3.3246  3.3246  2.9178  2.9178  2.3112  1.1108  1.1108  1.6826  1.6826
  2.0592  1.1705  1.1705  1.5470  1.5470  1.6437  1.6437  1.1514  1.1514  1.2270
  0.3749  0.3749  0.8951  0.8951  0.8105  0.8105  0.6646  0.6646  0.6745  0.6745
  0.6988  0.4830  0.4830  0.0982  0.0982  0.0112  0.0003  0.0142  0.3648  0.3648
  0.2282  0.3197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.19056688
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.54000865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13996818
  PAW double counting   =     10800.67492030   -10825.55008605
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.35234997
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37257851 eV

  energy without entropy =     -237.37257851  energy(sigma->0) =     -237.37257851


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      1.9377: real time      1.9482
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     42.3741: real time     42.6731
 BZINTS: Fermi energy:   -5.458493;  120.000000 electrons
         Band energy:-0.159480E+04;  BLOECHL correction:   -0.007156
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4507: real time      4.4770
    MIXING:  cpu time      0.2936: real time      0.2956
    --------------------------------------------
      LOOP:  cpu time     49.0711: real time     49.4089

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.4435926E-02  (-0.2887206E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4886707 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.402353      0.000000     -0.663594 electrons x Angstroem
 Tr[quadrupol]     -1417.753723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169394 eV
 added-field ion interaction         15.952598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14518E+00    rms(broyden)= 0.14518E+00
  rms(prec ) = 0.17164E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2186
  3.9412  3.1951  3.1951  3.5071  3.5071  1.7092  1.7092  2.4620  1.4934  1.4934
  1.6163  1.6163  2.0077  1.6034  1.6034  1.6104  1.6104  1.4312  1.2619  1.2619
  1.2145  0.4190  0.4190  0.7989  0.7989  0.8511  0.7941  0.7941  0.5132  0.5132
  0.6243  0.6243  0.6116  0.1459  0.1459  0.0121  0.0121  0.0077  0.0003  0.3589
  0.3589  0.2282  0.3182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.22773702
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.12075919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13860319
  PAW double counting   =     10800.55240837   -10825.42758855
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.80295421
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36814258 eV

  energy without entropy =     -237.36814258  energy(sigma->0) =     -237.36814258


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      1.9426: real time      1.9532
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     43.8588: real time     44.1946
 BZINTS: Fermi energy:   -5.460028;  120.000000 electrons
         Band energy:-0.159505E+04;  BLOECHL correction:   -0.006889
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4543: real time      4.4855
    MIXING:  cpu time      0.3001: real time      0.3023
    --------------------------------------------
      LOOP:  cpu time     50.5703: real time     50.9502

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1481800E-03  (-0.2396673E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4881540 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.402059      0.000000     -0.663455 electrons x Angstroem
 Tr[quadrupol]     -1417.623754

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169323 eV
 added-field ion interaction         15.949254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15031E+00    rms(broyden)= 0.15031E+00
  rms(prec ) = 0.17752E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1903
  4.0213  3.3028  3.3028  2.8493  2.8493  1.8187  1.8187  2.4242  1.5510  1.5510
  1.6835  1.6835  1.7726  1.7726  1.8146  1.4280  1.4280  1.5964  1.3018  1.1942
  1.1942  0.9048  0.9048  0.9291  0.3637  0.3637  0.7470  0.7470  0.6284  0.6080
  0.6080  0.5277  0.5277  0.3660  0.3660  0.1687  0.1687  0.0098  0.0005  0.0203
  0.0123  0.3686  0.3686  0.3065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.22446385
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.86647287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13795630
  PAW double counting   =     10800.52629595   -10825.40138099
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.05356380
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36829076 eV

  energy without entropy =     -237.36829076  energy(sigma->0) =     -237.36829076


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      1.9424: real time      1.9552
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     36.3371: real time     36.6087
 BZINTS: Fermi energy:   -5.459555;  120.000000 electrons
         Band energy:-0.159500E+04;  BLOECHL correction:   -0.006970
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4595: real time      4.4907
    MIXING:  cpu time      0.2805: real time      0.2825
    --------------------------------------------
      LOOP:  cpu time     43.0342: real time     43.3518

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.9251920E-04  (-0.1093237E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4882557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401563      0.000000     -0.663220 electrons x Angstroem
 Tr[quadrupol]     -1417.608933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169203 eV
 added-field ion interaction         15.943610 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14943E+00    rms(broyden)= 0.14943E+00
  rms(prec ) = 0.17650E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2152
  3.8802  3.8802  2.2709  2.2709  2.6552  2.6552  2.7175  2.2637  1.8950  1.8950
  1.5559  1.5559  1.6152  1.6152  1.7359  0.8569  0.8569  1.1937  1.1937  1.2391
  1.1968  0.8018  0.8018  0.7898  0.7546  0.7546  0.5835  0.5835  0.3362  0.3362
  0.0125  0.0029  0.0029  0.0164  0.2722  0.2722  0.3991  0.3991  0.2445  0.2445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21894019
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.91922898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13776978
  PAW double counting   =     10800.52729284   -10825.40242286
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.99514505
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36838328 eV

  energy without entropy =     -237.36838328  energy(sigma->0) =     -237.36838328


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      1.9433: real time      1.9557
    SETDIJ:  cpu time      0.2305: real time      0.2315
     EDDAV:  cpu time     43.4850: real time     43.8252
 BZINTS: Fermi energy:   -5.464232;  120.000000 electrons
         Band energy:-0.159580E+04;  BLOECHL correction:   -0.007785
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4921: real time      4.5176
    MIXING:  cpu time      0.2717: real time      0.2730
    --------------------------------------------
      LOOP:  cpu time     50.4314: real time     50.8119

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2288180E-02  (-0.2434950E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4880988 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.396909      0.000000     -0.661018 electrons x Angstroem
 Tr[quadrupol]     -1416.874267

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168081 eV
 added-field ion interaction         15.890671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15372E+00    rms(broyden)= 0.15372E+00
  rms(prec ) = 0.18201E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2170
  3.6801  3.6801  2.3442  2.3442  2.6375  2.6375  2.4812  2.4812  1.8493  1.8493
  2.2149  1.5283  1.5283  1.6958  1.6958  1.3092  1.3092  1.2462  1.2462  0.7446
  0.7446  1.1411  0.7802  0.7802  0.3627  0.3627  0.7910  0.6750  0.6750  0.6346
  0.6346  0.3958  0.3958  0.2563  0.2563  0.2641  0.2123  0.0160  0.0081  0.0047
  0.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16712294
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.06450164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13576468
  PAW double counting   =     10800.42595538   -10825.30100510
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.79841853
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37067146 eV

  energy without entropy =     -237.37067146  energy(sigma->0) =     -237.37067146


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      1.9330: real time      1.9435
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.2881: real time     46.6404
 BZINTS: Fermi energy:   -5.460955;  120.000000 electrons
         Band energy:-0.159493E+04;  BLOECHL correction:   -0.005821
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4528: real time      4.4821
    MIXING:  cpu time      0.2873: real time      0.2889
    --------------------------------------------
      LOOP:  cpu time     52.9758: real time     53.3697

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.7016633E-02  (-0.4087657E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4968409 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.392831      0.000000     -0.659088 electrons x Angstroem
 Tr[quadrupol]     -1417.229932

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167101 eV
 added-field ion interaction         15.844283 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10113E+00    rms(broyden)= 0.10113E+00
  rms(prec ) = 0.12160E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2200
  2.3903  2.3903  3.6233  3.6233  2.3494  2.3494  2.2175  2.2175  2.5248  2.3842
  2.3842  1.6991  1.6991  1.4477  1.4477  1.5009  1.5009  1.5243  0.7144  0.7144
  1.1261  1.0951  0.8160  0.8160  0.4130  0.4130  0.7690  0.7690  0.6738  0.6738
  0.6544  0.0122  0.0031  0.0004  0.0123  0.2608  0.2608  0.4609  0.4609  0.2931
  0.2931  0.2593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.12171433
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.88624191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13884236
  PAW double counting   =     10800.55751396   -10825.43281912
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.92707526
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36365483 eV

  energy without entropy =     -237.36365483  energy(sigma->0) =     -237.36365483


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      1.9350: real time      1.9462
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.5953: real time     46.9408
 BZINTS: Fermi energy:   -5.457846;  120.000000 electrons
         Band energy:-0.159445E+04;  BLOECHL correction:   -0.005646
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4495: real time      4.4746
    MIXING:  cpu time      0.2895: real time      0.2910
    --------------------------------------------
      LOOP:  cpu time     53.2836: real time     53.6670

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1009436E-02  (-0.1778311E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4969402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389602      0.000000     -0.657560 electrons x Angstroem
 Tr[quadrupol]     -1417.286835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166327 eV
 added-field ion interaction         15.807549 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99521E-01    rms(broyden)= 0.99521E-01
  rms(prec ) = 0.11978E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2481
  3.6103  3.6103  2.2534  2.2534  2.8123  2.8123  2.7853  2.7853  2.0363  2.0363
  2.4434  1.9814  1.9814  1.9068  1.5379  1.5379  1.3449  1.2114  1.2114  1.1305
  0.7104  0.7104  0.8412  0.8412  0.3353  0.3353  0.7424  0.7424  0.7497  0.6414
  0.6414  0.6025  0.6025  0.0107  0.0119  0.0119  0.0030  0.2929  0.2929  0.3817
  0.3817  0.2527  0.2527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.08575474
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.32753903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14012818
  PAW double counting   =     10800.66525949   -10825.54052665
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.45013293
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36264539 eV

  energy without entropy =     -237.36264539  energy(sigma->0) =     -237.36264539


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      1.9390: real time      1.9495
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.7306: real time     46.0937
 BZINTS: Fermi energy:   -5.456915;  120.000000 electrons
         Band energy:-0.159438E+04;  BLOECHL correction:   -0.006257
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4573: real time      4.4831
    MIXING:  cpu time      0.3044: real time      0.3060
    --------------------------------------------
      LOOP:  cpu time     52.4458: real time     52.8469

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.1135854E-02  (-0.1257349E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4965036 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.388328      0.000000     -0.656957 electrons x Angstroem
 Tr[quadrupol]     -1417.098101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166022 eV
 added-field ion interaction         15.793053 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10437E+00    rms(broyden)= 0.10437E+00
  rms(prec ) = 0.12491E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2641
  3.7798  3.7798  2.1465  2.1465  3.0362  3.0362  3.2294  2.6421  2.3734  1.9391
  1.9391  2.0242  2.0242  1.8267  1.6000  1.6000  1.4211  1.1697  1.1697  1.0578
  1.0578  0.6685  0.6685  0.9979  0.8125  0.8125  0.3557  0.3557  0.0099  0.0160
  0.0160  0.0029  0.7374  0.7374  0.1886  0.2987  0.2987  0.3448  0.3448  0.3941
  0.6453  0.6453  0.6923  0.5772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.07156356
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.38380587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14002140
  PAW double counting   =     10800.75303488   -10825.62806758
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.38093843
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36378124 eV

  energy without entropy =     -237.36378124  energy(sigma->0) =     -237.36378124


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      1.9414: real time      1.9520
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     44.1634: real time     44.4959
 BZINTS: Fermi energy:   -5.461158;  120.000000 electrons
         Band energy:-0.159492E+04;  BLOECHL correction:   -0.005958
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4661: real time      4.4908
    MIXING:  cpu time      0.2823: real time      0.2838
    --------------------------------------------
      LOOP:  cpu time     50.8681: real time     51.2374

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1090421E-03  (-0.7337661E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4965465 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.390139      0.000000     -0.657814 electrons x Angstroem
 Tr[quadrupol]     -1416.872343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166456 eV
 added-field ion interaction         15.813656 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10406E+00    rms(broyden)= 0.10406E+00
  rms(prec ) = 0.12462E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2427
  3.5280  3.5280  3.3964  3.3964  3.2298  2.9687  1.5848  1.5848  2.2711  1.7376
  1.7376  1.9094  1.9094  1.2850  1.2850  1.3317  1.0973  1.0973  0.9647  0.9647
  0.6600  0.6600  0.3383  0.3383  1.0299  1.0299  0.0077  0.0012  0.0446  0.0446
  0.2230  0.2230  0.5478  0.5478  0.3174  0.6380  0.6380  0.6306  0.4729  0.5083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.09173314
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.86774233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13869920
  PAW double counting   =     10800.66823690   -10825.54330199
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.91592600
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36389029 eV

  energy without entropy =     -237.36389029  energy(sigma->0) =     -237.36389029


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      1.9337: real time      1.9445
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.7393: real time     44.0749
 BZINTS: Fermi energy:   -5.458761;  120.000000 electrons
         Band energy:-0.159384E+04;  BLOECHL correction:   -0.007512
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4396: real time      4.4698
    MIXING:  cpu time      0.2724: real time      0.2743
    --------------------------------------------
      LOOP:  cpu time     50.3989: real time     50.7775

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.4182970E-02  (-0.1444695E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4966093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.392684      0.000000     -0.659019 electrons x Angstroem
 Tr[quadrupol]     -1417.847102

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167066 eV
 added-field ion interaction         15.842609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87295E-01    rms(broyden)= 0.87295E-01
  rms(prec ) = 0.10555E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2468
  3.5508  3.5508  3.7469  3.1197  3.1197  1.3741  1.3741  2.0670  2.0670  2.2524
  2.2524  1.5517  1.5517  1.6304  1.6304  1.7541  0.4787  0.4787  1.3303  1.1495
  1.1495  0.8732  0.8732  0.5397  0.5397  0.6768  0.6768  0.8985  0.8985  0.0298
  0.0298  0.0066  0.0011  0.2250  0.2250  0.6521  0.6521  0.6873  0.5907  0.4320
  0.4320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.12007599
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.97405870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14078171
  PAW double counting   =     10800.74873398   -10825.62430701
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.83534409
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35970732 eV

  energy without entropy =     -237.35970732  energy(sigma->0) =     -237.35970732


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      1.9302: real time      1.9428
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.3677: real time     48.7577
 BZINTS: Fermi energy:   -5.458844;  120.000000 electrons
         Band energy:-0.159365E+04;  BLOECHL correction:   -0.006676
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4673: real time      4.4925
    MIXING:  cpu time      0.2789: real time      0.2807
    --------------------------------------------
      LOOP:  cpu time     55.0581: real time     55.4879

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1836336E-02  (-0.1405396E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4973556 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393551      0.000000     -0.659429 electrons x Angstroem
 Tr[quadrupol]     -1418.140049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167274 eV
 added-field ion interaction         15.852472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86511E-01    rms(broyden)= 0.86511E-01
  rms(prec ) = 0.10530E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2687
  4.2026  3.6876  3.6876  3.2827  2.8951  2.5119  2.5119  1.3270  1.3270  2.0105
  1.9780  1.9780  1.6155  1.6155  1.4173  1.4173  0.6859  0.6859  1.4821  1.1324
  1.1324  0.9473  0.9473  0.5819  0.5819  1.0358  0.9814  0.0134  0.0005  0.0333
  0.0333  0.2340  0.2340  0.2066  0.6899  0.6899  0.7708  0.4429  0.5196  0.5196
  0.6488  0.5886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.12973107
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.16768977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14070515
  PAW double counting   =     10800.86599205   -10825.74113469
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.64988560
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35787098 eV

  energy without entropy =     -237.35787098  energy(sigma->0) =     -237.35787098


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      1.9330: real time      1.9434
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     45.7117: real time     46.0316
 BZINTS: Fermi energy:   -5.450920;  120.000000 electrons
         Band energy:-0.159308E+04;  BLOECHL correction:   -0.005643
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4516: real time      4.4771
    MIXING:  cpu time      0.2941: real time      0.2960
    --------------------------------------------
      LOOP:  cpu time     52.4051: real time     52.7629

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3820703E-03  (-0.7427441E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4974479 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389273      0.000000     -0.657405 electrons x Angstroem
 Tr[quadrupol]     -1418.120468

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166248 eV
 added-field ion interaction         15.803803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90086E-01    rms(broyden)= 0.90086E-01
  rms(prec ) = 0.10946E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2842
  4.2205  3.9127  3.9127  3.2031  1.5769  1.5769  2.6113  2.6113  2.7526  2.3499
  2.3499  1.6537  1.6537  1.9009  1.4648  1.4648  1.4724  0.6386  0.6386  1.0799
  1.0799  0.3964  0.3964  0.9121  0.9121  1.0094  1.0094  0.9001  0.0126  0.0008
  0.0188  0.0378  0.6875  0.6875  0.3345  0.3345  0.2238  0.7492  0.4176  0.4176
  0.4318  0.6035  0.6035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.08208714
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.68983412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14385854
  PAW double counting   =     10801.11663132   -10825.99253781
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.08286892
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35825305 eV

  energy without entropy =     -237.35825305  energy(sigma->0) =     -237.35825305


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      1.9357: real time      1.9470
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     39.9259: real time     40.2320
 BZINTS: Fermi energy:   -5.451245;  120.000000 electrons
         Band energy:-0.159308E+04;  BLOECHL correction:   -0.006039
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      4.4611: real time      4.4862
    MIXING:  cpu time      0.3111: real time      0.3130
    --------------------------------------------
      LOOP:  cpu time     46.6488: real time     46.9931

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1581061E-03  (-0.2407469E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4974144 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389814      0.000000     -0.657661 electrons x Angstroem
 Tr[quadrupol]     -1418.160305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166378 eV
 added-field ion interaction         15.809957 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89917E-01    rms(broyden)= 0.89917E-01
  rms(prec ) = 0.10923E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2821
  4.2448  3.9101  3.9101  3.2582  2.8437  2.8437  1.7079  1.7079  2.7510  2.2761
  2.2761  1.9151  1.6242  1.6242  1.4828  1.4828  0.5491  1.4072  0.8160  0.8160
  0.9935  0.9935  1.0695  1.0695  0.8176  0.8176  0.9299  0.0161  0.0005  0.0124
  0.0366  0.4237  0.4237  0.2495  0.2495  0.2510  0.6904  0.6904  0.4372  0.4372
  0.4240  0.7154  0.6086  0.6086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.08811134
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.69803922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14356033
  PAW double counting   =     10801.10984293   -10825.98563143
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.08066591
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35841116 eV

  energy without entropy =     -237.35841116  energy(sigma->0) =     -237.35841116


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      1.9384: real time      1.9492
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     46.6289: real time     46.9576
 BZINTS: Fermi energy:   -5.448351;  120.000000 electrons
         Band energy:-0.159286E+04;  BLOECHL correction:   -0.007701
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4429: real time      4.4689
    MIXING:  cpu time      0.2853: real time      0.2867
    --------------------------------------------
      LOOP:  cpu time     53.3102: real time     53.6772

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3005841E-02  (-0.4053857E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4928154 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.389525      0.000000     -0.657524 electrons x Angstroem
 Tr[quadrupol]     -1418.201340

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166309 eV
 added-field ion interaction         15.806671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10542E+00    rms(broyden)= 0.10542E+00
  rms(prec ) = 0.12655E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2591
  4.1087  1.8805  1.8805  2.7933  2.7933  2.9423  2.5840  2.5840  2.6590  2.6590
  2.2018  1.4925  1.4925  1.8146  1.8146  0.7453  0.7453  0.2785  1.1610  1.1610
  1.0012  1.0012  1.0353  1.0353  0.8264  0.8264  0.1127  0.1127  0.0014  0.0049
  0.1748  0.1748  0.3948  0.3948  0.2592  0.8311  0.5091  0.5091  0.6837  0.6837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.08489451
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.91379467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14243936
  PAW double counting   =     10801.11207925   -10825.98745711
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.86398913
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36141700 eV

  energy without entropy =     -237.36141700  energy(sigma->0) =     -237.36141700


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      1.9360: real time      1.9467
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.8601: real time     44.1920
 BZINTS: Fermi energy:   -5.463621;  120.000000 electrons
         Band energy:-0.159414E+04;  BLOECHL correction:   -0.008579
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4659: real time      4.4921
    MIXING:  cpu time      0.2717: real time      0.2751
    --------------------------------------------
      LOOP:  cpu time     50.5478: real time     50.9200

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.5972743E-03  (-0.3376746E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4934668 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398644      0.000000     -0.661839 electrons x Angstroem
 Tr[quadrupol]     -1417.722215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168499 eV
 added-field ion interaction         15.910406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94429E-01    rms(broyden)= 0.94429E-01
  rms(prec ) = 0.11368E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2674
  4.2771  3.0379  3.0379  2.7842  2.7842  2.9697  1.9873  1.9873  2.5905  2.2182
  2.2182  1.5598  1.5598  1.8269  1.6241  1.0670  1.0670  0.7631  0.7631  1.1366
  0.8809  0.8809  0.9812  0.9812  0.1530  0.9391  0.9391  0.1970  0.1970  0.0014
  0.0068  0.0537  0.1675  0.4057  0.4057  0.6793  0.6793  0.3413  0.6909  0.5616
  0.5616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18643990
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.73198619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13921474
  PAW double counting   =     10800.56635197   -10825.44244735
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.14280359
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36081972 eV

  energy without entropy =     -237.36081972  energy(sigma->0) =     -237.36081972


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      1.9468: real time      1.9576
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     51.3893: real time     51.7667
 BZINTS: Fermi energy:   -5.466311;  120.000000 electrons
         Band energy:-0.159402E+04;  BLOECHL correction:   -0.011151
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4482: real time      4.4741
    MIXING:  cpu time      0.2839: real time      0.2856
    --------------------------------------------
      LOOP:  cpu time     58.0828: real time     58.4985

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1875521E-02  (-0.2015668E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4952861 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.403076      0.000000     -0.663936 electrons x Angstroem
 Tr[quadrupol]     -1417.942936

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169568 eV
 added-field ion interaction         15.960819 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82561E-01    rms(broyden)= 0.82561E-01
  rms(prec ) = 0.99464E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2618
  4.0318  3.0568  3.0568  3.0390  2.7841  2.7841  2.0371  2.0371  2.7201  2.6160
  1.9641  1.9641  1.5449  1.5449  1.1163  1.1163  1.3986  1.0490  1.0490  0.7451
  0.7451  1.1694  0.9962  0.9962  0.1407  0.8666  0.8666  0.8127  0.8127  0.0005
  0.0321  0.0321  0.1152  0.1152  0.3503  0.3503  0.3671  0.3671  0.3360  0.6075
  0.6075  0.6550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.23578355
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.90091167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13892319
  PAW double counting   =     10800.51453015   -10825.39045364
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.02497762
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36269524 eV

  energy without entropy =     -237.36269524  energy(sigma->0) =     -237.36269524


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      1.9506: real time      1.9677
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     49.6075: real time     50.0189
 BZINTS: Fermi energy:   -5.468265;  120.000000 electrons
         Band energy:-0.159390E+04;  BLOECHL correction:   -0.012577
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4676: real time      4.4942
    MIXING:  cpu time      0.2927: real time      0.2942
    --------------------------------------------
      LOOP:  cpu time     56.3335: real time     56.7901

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1019363E-02  (-0.3720162E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4946089 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.407775      0.000000     -0.666160 electrons x Angstroem
 Tr[quadrupol]     -1418.338450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170706 eV
 added-field ion interaction         16.014277 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83636E-01    rms(broyden)= 0.83636E-01
  rms(prec ) = 0.10072E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2918
  4.1783  3.5169  3.5169  2.0044  2.0044  2.6949  2.6949  2.9433  2.6917  2.6917
  2.1590  2.1590  1.6340  1.6340  1.5949  1.2120  1.2120  0.7576  0.7576  0.2395
  0.9217  0.9217  1.0883  1.0883  0.9698  0.9698  0.8408  0.8408  0.0979  0.0979
  0.0000  0.0200  0.0599  0.1644  0.4194  0.4194  0.3381  0.8095  0.8095  0.4573
  0.5654  0.6528  0.6959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.28810379
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.08360390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13801797
  PAW double counting   =     10800.45071633   -10825.32618677
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.89517283
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36371461 eV

  energy without entropy =     -237.36371461  energy(sigma->0) =     -237.36371461


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.9597: real time      1.9702
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.8344: real time     48.1775
 BZINTS: Fermi energy:   -5.479187;  120.000000 electrons
         Band energy:-0.159449E+04;  BLOECHL correction:   -0.012613
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4589: real time      4.4859
    MIXING:  cpu time      0.3037: real time      0.3053
    --------------------------------------------
      LOOP:  cpu time     54.5712: real time     54.9534

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3746007E-02  (-0.3421249E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4871580 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.420187      0.000000     -0.672033 electrons x Angstroem
 Tr[quadrupol]     -1418.794364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173730 eV
 added-field ion interaction         16.155472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10141E+00    rms(broyden)= 0.10141E+00
  rms(prec ) = 0.12386E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2736
  3.8489  3.4691  3.4691  3.1246  2.8730  2.8730  2.6912  2.6912  1.8851  1.8851
  2.1319  1.0001  1.0001  1.3837  1.3837  1.6724  1.6724  1.5895  1.5895  0.9264
  0.9264  0.1572  1.0922  1.0922  0.9019  0.9019  0.9099  0.9099  0.2307  0.2307
  0.8116  0.8116  0.0221  0.0018  0.0348  0.0708  0.4183  0.4183  0.3276  0.3276
  0.6962  0.4947  0.5203  0.5674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42627505
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.63221552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13489925
  PAW double counting   =     10800.26561202   -10825.14040043
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.48604178
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36746062 eV

  energy without entropy =     -237.36746062  energy(sigma->0) =     -237.36746062


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      1.9572: real time      1.9684
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     45.3676: real time     45.7196
 BZINTS: Fermi energy:   -5.473885;  120.000000 electrons
         Band energy:-0.159386E+04;  BLOECHL correction:   -0.012629
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4684: real time      4.4940
    MIXING:  cpu time      0.2841: real time      0.2856
    --------------------------------------------
      LOOP:  cpu time     52.0917: real time     52.4820

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.7440333E-03  (-0.6129227E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4870039 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419032      0.000000     -0.671487 electrons x Angstroem
 Tr[quadrupol]     -1419.062484

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173447 eV
 added-field ion interaction         16.142329 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10194E+00    rms(broyden)= 0.10194E+00
  rms(prec ) = 0.12465E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2709
  3.9220  3.1026  3.1026  3.5749  2.9420  2.9420  2.6182  2.6182  2.1562  1.3594
  1.3594  1.6508  1.5963  1.5963  0.9853  0.9853  1.2986  1.2986  1.0857  1.0857
  1.2085  0.8879  0.8879  0.9564  0.1775  0.1775  0.0146  0.0061  0.0312  0.0952
  0.3810  0.3810  0.7786  0.7786  0.2684  0.4997  0.4997  0.4508  0.5382  0.5382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41341516
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.24298310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13666072
  PAW double counting   =     10800.40023266   -10825.27528368
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.86465722
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36820465 eV

  energy without entropy =     -237.36820465  energy(sigma->0) =     -237.36820465


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      1.9685: real time      1.9803
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     46.3239: real time     46.6550
 BZINTS: Fermi energy:   -5.457572;  120.000000 electrons
         Band energy:-0.159124E+04;  BLOECHL correction:   -0.010525
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4617: real time      4.4881
    MIXING:  cpu time      0.2729: real time      0.2745
    --------------------------------------------
      LOOP:  cpu time     53.0413: real time     53.4124

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.7887769E-02  (-0.1657757E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4913055 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.420421      0.000000     -0.672144 electrons x Angstroem
 Tr[quadrupol]     -1420.635469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173787 eV
 added-field ion interaction         16.158131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75763E-01    rms(broyden)= 0.75763E-01
  rms(prec ) = 0.95380E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2787
  3.8136  3.8136  4.0951  3.3710  2.6162  2.6162  1.4373  1.4373  2.1248  2.1248
  2.2333  1.9454  1.9454  1.0130  1.0130  1.4756  1.4756  1.1372  1.1372  1.2515
  1.2515  0.8915  0.8915  0.2507  0.2507  0.0250  0.0250  0.0000  0.2165  0.2165
  0.4309  0.4309  0.7780  0.7780  0.3262  0.3262  0.7596  0.7596  0.5391  0.5391
  0.6630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42887652
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.89270160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14212767
  PAW double counting   =     10800.53824191   -10825.41349842
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.24354929
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37609242 eV

  energy without entropy =     -237.37609242  energy(sigma->0) =     -237.37609242


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      1.9652: real time      1.9756
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     49.0052: real time     49.3576
 BZINTS: Fermi energy:   -5.453900;  120.000000 electrons
         Band energy:-0.159030E+04;  BLOECHL correction:   -0.008494
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4696: real time      4.5430
    MIXING:  cpu time      0.2833: real time      0.2858
    --------------------------------------------
      LOOP:  cpu time     55.7381: real time     56.1769

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1281472E-02  (-0.1353758E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4915313 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423848      0.000000     -0.673766 electrons x Angstroem
 Tr[quadrupol]     -1421.517595

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174626 eV
 added-field ion interaction         16.197120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72336E-01    rms(broyden)= 0.72336E-01
  rms(prec ) = 0.92197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2708
  3.9413  3.9413  4.0805  3.3256  2.6514  2.6514  2.1920  2.1920  1.3731  1.3731
  2.2649  1.9766  1.9766  1.5013  1.5013  0.4070  0.4070  0.9962  0.9962  1.0388
  1.0388  1.2341  1.2341  0.9423  0.9423  0.1109  0.1109  0.0284  0.0284  0.0007
  0.3991  0.3991  0.7075  0.7075  0.3335  0.3647  0.5376  0.5376  0.7534  0.7534
  0.7119  0.7119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46702632
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.87863098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14487746
  PAW double counting   =     10800.53680857   -10825.41206196
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.29980409
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37737389 eV

  energy without entropy =     -237.37737389  energy(sigma->0) =     -237.37737389


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      1.9692: real time      1.9844
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     45.6812: real time     46.0483
 BZINTS: Fermi energy:   -5.461372;  120.000000 electrons
         Band energy:-0.159168E+04;  BLOECHL correction:   -0.010651
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4569: real time      4.4826
    MIXING:  cpu time      0.2944: real time      0.2959
    --------------------------------------------
      LOOP:  cpu time     52.4158: real time     52.8252

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2217211E-02  (-0.8916446E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4910592 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425894      0.000000     -0.674734 electrons x Angstroem
 Tr[quadrupol]     -1420.618724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175128 eV
 added-field ion interaction         16.220386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77085E-01    rms(broyden)= 0.77085E-01
  rms(prec ) = 0.96912E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2961
  4.3896  4.3896  4.0469  3.0016  2.6717  2.6717  1.0141  2.2199  2.2199  2.1886
  2.1886  2.0977  1.1160  1.1160  1.2329  1.2329  0.5170  0.5170  1.4440  1.4440
  1.0752  1.0752  1.2106  1.1253  1.1253  0.7490  0.7490  0.0494  0.0494  0.0055
  0.0055  0.3522  0.3522  0.2817  0.6865  0.6865  0.3662  0.6583  0.6583  0.5564
  0.6481  0.7737  0.7737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48979055
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.52098331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14090161
  PAW double counting   =     10800.30790905   -10825.18319751
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.67842230
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37959110 eV

  energy without entropy =     -237.37959110  energy(sigma->0) =     -237.37959110


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      1.9673: real time      1.9778
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.3949: real time     45.7510
 BZINTS: Fermi energy:   -5.462929;  120.000000 electrons
         Band energy:-0.159187E+04;  BLOECHL correction:   -0.010730
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      4.4708: real time      4.4967
    MIXING:  cpu time      0.3038: real time      0.3057
    --------------------------------------------
      LOOP:  cpu time     52.1517: real time     52.5461

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1203400E-03  (-0.8090241E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4910419 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.426902      0.000000     -0.675211 electrons x Angstroem
 Tr[quadrupol]     -1420.549242

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175376 eV
 added-field ion interaction         16.231858 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77358E-01    rms(broyden)= 0.77358E-01
  rms(prec ) = 0.97179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2870
  4.2830  4.2830  4.1910  3.0165  2.8770  2.8770  2.4127  2.4127  1.1178  2.0916
  1.9367  1.9367  1.0855  1.0855  1.5161  1.5161  1.1820  1.1820  0.3110  0.3418
  0.3418  1.2488  0.9985  0.9985  1.1235  1.1235  0.8306  0.8306  0.0198  0.0198
  0.0008  0.0909  0.5630  0.5630  0.3136  0.3136  0.9237  0.6756  0.6756  0.7091
  0.7091  0.7664  0.5786  0.5555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.50101453
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.33804985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14041085
  PAW double counting   =     10800.29173919   -10825.16706757
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.87216939
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37971144 eV

  energy without entropy =     -237.37971144  energy(sigma->0) =     -237.37971144


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      1.9720: real time      1.9826
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     36.0125: real time     36.3130
 BZINTS: Fermi energy:   -5.461784;  120.000000 electrons
         Band energy:-0.159176E+04;  BLOECHL correction:   -0.010792
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4750: real time      4.5031
    MIXING:  cpu time      0.2846: real time      0.2861
    --------------------------------------------
      LOOP:  cpu time     42.7583: real time     43.0990

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1761994E-03  (-0.1610046E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4909866 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.427363      0.000000     -0.675429 electrons x Angstroem
 Tr[quadrupol]     -1420.583970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175490 eV
 added-field ion interaction         16.237097 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77685E-01    rms(broyden)= 0.77685E-01
  rms(prec ) = 0.97565E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3012
  4.5262  2.7746  2.7746  2.9361  2.9361  2.7707  2.7707  1.2306  2.5485  2.1640
  2.1640  1.9913  1.1156  1.1156  1.6609  1.6609  1.0363  1.0363  1.4606  1.0809
  1.0809  0.0538  0.0538  0.0095  0.0095  0.6536  0.6536  1.0419  0.3638  0.3638
  0.6762  0.6762  0.5466  0.5466  0.3443  0.3983  0.8049  0.8049  0.6049  0.6049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.50614031
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.45854510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14127047
  PAW double counting   =     10800.39249343   -10825.26807634
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.75758121
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37988764 eV

  energy without entropy =     -237.37988764  energy(sigma->0) =     -237.37988764


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      1.9730: real time      1.9839
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     45.4230: real time     45.7503
 BZINTS: Fermi energy:   -5.474198;  120.000000 electrons
         Band energy:-0.159222E+04;  BLOECHL correction:   -0.008150
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4752: real time      4.5021
    MIXING:  cpu time      0.2698: real time      0.2719
    --------------------------------------------
      LOOP:  cpu time     52.1560: real time     52.5233

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1117565E-01  (-0.1358053E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4909104 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437972      0.000000     -0.680449 electrons x Angstroem
 Tr[quadrupol]     -1420.858749

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178108 eV
 added-field ion interaction         16.357786 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78592E-01    rms(broyden)= 0.78592E-01
  rms(prec ) = 0.99424E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3100
  4.2577  3.1291  3.1291  3.3128  3.3128  2.7698  2.7698  1.4606  1.4606  2.2539
  2.2539  0.8204  2.1247  1.7312  1.7312  1.7185  0.9880  0.9880  1.2861  1.2861
  1.1539  0.7170  0.7170  0.2114  0.2114  0.0560  0.0560  0.0053  0.0155  1.0428
  0.6355  0.6355  0.8146  0.8146  0.4626  0.4626  0.5083  0.5083  0.6675  0.6675
  0.5633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.62421069
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.11971508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13133614
  PAW double counting   =     10799.80773787   -10824.68000441
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.21903930
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39106329 eV

  energy without entropy =     -237.39106329  energy(sigma->0) =     -237.39106329


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      1.9759: real time      1.9867
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     51.4877: real time     51.8549
 BZINTS: Fermi energy:   -5.474503;  120.000000 electrons
         Band energy:-0.159224E+04;  BLOECHL correction:   -0.008126
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4568: real time      4.4823
    MIXING:  cpu time      0.2873: real time      0.2887
    --------------------------------------------
      LOOP:  cpu time     58.2220: real time     58.6271

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.7504421E-04  (-0.2410913E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4908978 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.438023      0.000000     -0.680473 electrons x Angstroem
 Tr[quadrupol]     -1420.834835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178121 eV
 added-field ion interaction         16.358363 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78813E-01    rms(broyden)= 0.78813E-01
  rms(prec ) = 0.99709E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2889
  4.2512  3.1365  3.1365  3.3275  3.3275  2.7656  2.7656  2.3541  2.3541  0.8828
  1.4773  1.4773  2.0925  1.7209  1.7209  1.6214  1.0607  1.0607  1.3006  1.3006
  0.7624  0.7624  0.2510  0.2510  1.0842  1.0842  0.0541  0.0541  0.0078  0.0078
  0.0562  0.6263  0.6263  0.8724  0.8724  0.4380  0.4380  0.4804  0.4804  0.6048
  0.6048  0.5791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.62477542
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.09525092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13113226
  PAW double counting   =     10799.79667267   -10824.66890646
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.24397212
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39113833 eV

  energy without entropy =     -237.39113833  energy(sigma->0) =     -237.39113833


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      1.9752: real time      1.9857
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.0828: real time     40.5479
 BZINTS: Fermi energy:   -5.474118;  120.000000 electrons
         Band energy:-0.159229E+04;  BLOECHL correction:   -0.009347
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4705: real time      4.5011
    MIXING:  cpu time      0.2879: real time      0.2898
    --------------------------------------------
      LOOP:  cpu time     46.8309: real time     47.3390

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.2763823E-02  (-0.9395045E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4902532 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.439080      0.000000     -0.680973 electrons x Angstroem
 Tr[quadrupol]     -1420.820866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178383 eV
 added-field ion interaction         16.370391 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82119E-01    rms(broyden)= 0.82119E-01
  rms(prec ) = 0.10365E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2990
  3.8313  3.8313  3.0603  3.0603  3.4563  2.7172  2.7172  2.8014  2.2821  2.2821
  0.9713  0.9713  1.3626  1.3626  1.7577  1.7577  1.6144  1.6144  1.1811  1.1811
  0.8530  0.8530  1.1414  1.1025  0.1811  0.6406  0.6406  0.0405  0.0405  0.0087
  0.0087  0.8096  0.8096  0.6236  0.6236  0.1886  0.3589  0.3589  0.6188  0.6188
  0.6280  0.4477  0.4477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.63654065
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.05887932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13107823
  PAW double counting   =     10799.83492855   -10824.70713391
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.29484715
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39390216 eV

  energy without entropy =     -237.39390216  energy(sigma->0) =     -237.39390216


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      1.9703: real time      1.9830
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.6250: real time     46.9582
 BZINTS: Fermi energy:   -5.467632;  120.000000 electrons
         Band energy:-0.159153E+04;  BLOECHL correction:   -0.015595
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4976: real time      4.5236
    MIXING:  cpu time      0.3059: real time      0.3076
    --------------------------------------------
      LOOP:  cpu time     53.4132: real time     53.7869

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.8358454E-02  (-0.8750957E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4881294 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.438329      0.000000     -0.680618 electrons x Angstroem
 Tr[quadrupol]     -1421.048537

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178196 eV
 added-field ion interaction         16.361845 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93661E-01    rms(broyden)= 0.93661E-01
  rms(prec ) = 0.11757E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3049
  3.7794  3.7794  3.0747  3.0747  3.3496  1.3907  2.8404  2.8404  1.6755  1.6755
  2.2229  2.1305  2.1305  1.9766  1.9766  1.5619  1.5619  0.3292  1.2233  1.2233
  0.8492  0.8492  1.2018  1.1115  0.7581  0.7581  0.6231  0.6231  0.7128  0.7128
  0.7937  0.7937  0.6717  0.6717  0.6279  0.3706  0.3706  0.4645  0.4645  0.0386
  0.0386  0.0736  0.0024  0.0161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.62818123
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.83054309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13427207
  PAW double counting   =     10800.08539349   -10824.95826015
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.52571496
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40226061 eV

  energy without entropy =     -237.40226061  energy(sigma->0) =     -237.40226061


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      1.9763: real time      1.9876
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     45.1267: real time     45.4630
 BZINTS: Fermi energy:   -5.466526;  120.000000 electrons
         Band energy:-0.159148E+04;  BLOECHL correction:   -0.016114
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4850: real time      4.5113
    MIXING:  cpu time      0.2833: real time      0.2847
    --------------------------------------------
      LOOP:  cpu time     51.8863: real time     52.2616

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2427319E-02  (-0.1154451E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4861691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.439620      0.000000     -0.681229 electrons x Angstroem
 Tr[quadrupol]     -1421.165070

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178517 eV
 added-field ion interaction         16.376535 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10214E+00    rms(broyden)= 0.10214E+00
  rms(prec ) = 0.12828E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2953
  4.1120  3.0928  3.0928  2.0452  2.0452  1.5046  3.1382  3.1382  2.8599  2.3242
  2.3242  1.5808  1.5808  1.6458  1.6458  1.9158  1.7714  0.6592  0.6592  1.1201
  1.1201  0.1345  0.1345  0.0004  0.0302  0.0302  0.9331  0.9331  0.7592  0.7592
  0.5883  0.5883  0.7856  0.3124  0.3124  0.2107  0.2962  0.5371  0.5371  0.5512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.64255084
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.89578190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13428204
  PAW double counting   =     10800.15367800   -10825.02634671
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.47748099
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40468793 eV

  energy without entropy =     -237.40468793  energy(sigma->0) =     -237.40468793


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      1.9774: real time      1.9885
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.4975: real time     44.8155
 BZINTS: Fermi energy:   -5.455579;  120.000000 electrons
         Band energy:-0.158953E+04;  BLOECHL correction:   -0.015900
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4713: real time      4.4978
    MIXING:  cpu time      0.2748: real time      0.2761
    --------------------------------------------
      LOOP:  cpu time     51.2350: real time     51.5919

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.2488429E-02  (-0.9174005E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4711859 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.433376      0.000000     -0.678274 electrons x Angstroem
 Tr[quadrupol]     -1421.655201

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176971 eV
 added-field ion interaction         16.305506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16252E+00    rms(broyden)= 0.16252E+00
  rms(prec ) = 0.20992E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2837
  3.8735  3.0987  3.0987  2.3301  2.3301  1.8860  2.8915  2.8915  2.8493  2.4649
  2.4649  1.6843  1.6843  1.7244  1.7244  1.4325  1.4325  1.1475  1.1475  0.6995
  0.6995  0.8529  0.8529  0.3005  0.3005  0.0570  0.0008  0.0172  0.1004  0.1004
  0.8934  0.8934  0.6526  0.6526  0.7958  0.2005  0.3004  0.5526  0.5526  0.3942
  0.6076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.57306720
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.77517898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13821349
  PAW double counting   =     10800.45200131   -10825.32512798
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1589.53456220
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40717636 eV

  energy without entropy =     -237.40717636  energy(sigma->0) =     -237.40717636


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      1.9731: real time      1.9839
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     46.3316: real time     46.6646
 BZINTS: Fermi energy:   -5.469940;  120.000000 electrons
         Band energy:-0.159086E+04;  BLOECHL correction:   -0.014877
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      4.4865: real time      4.5122
    MIXING:  cpu time      0.2833: real time      0.2847
    --------------------------------------------
      LOOP:  cpu time     53.0899: real time     53.4610

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3485140E-02  (-0.4370291E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4708138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442171      0.000000     -0.682436 electrons x Angstroem
 Tr[quadrupol]     -1421.614600

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179150 eV
 added-field ion interaction         16.405553 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15827E+00    rms(broyden)= 0.15827E+00
  rms(prec ) = 0.20810E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2367
  2.9459  2.9459  2.2424  2.2424  3.5751  1.6580  2.9061  2.9061  2.7134  2.4579
  2.4579  1.7124  1.7124  1.4107  1.4107  1.4768  1.4768  0.4225  1.2410  1.2410
  0.9203  0.9203  0.6221  0.6221  0.1477  0.1477  0.0231  0.0231  0.0003  0.2681
  0.2681  0.1568  0.9196  0.9196  0.5726  0.5726  0.4150  0.5608  0.5608  0.7023
  0.7023  0.7399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67093604
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.55054694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13534290
  PAW double counting   =     10800.27161817   -10825.14436096
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.85806151
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41066150 eV

  energy without entropy =     -237.41066150  energy(sigma->0) =     -237.41066150


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      1.9794: real time      2.0007
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     43.9014: real time     44.2221
 BZINTS: Fermi energy:   -5.479507;  120.000000 electrons
         Band energy:-0.159249E+04;  BLOECHL correction:   -0.015734
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4962: real time      4.5239
    MIXING:  cpu time      0.2934: real time      0.2955
    --------------------------------------------
      LOOP:  cpu time     50.6844: real time     51.0564

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1035355E-01  (-0.4280935E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4679682 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452950      0.000000     -0.687537 electrons x Angstroem
 Tr[quadrupol]     -1421.103644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181838 eV
 added-field ion interaction         16.528166 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17892E+00    rms(broyden)= 0.17892E+00
  rms(prec ) = 0.22985E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2001
  3.4566  1.8365  1.8365  1.3946  1.3946  2.8804  2.8804  2.6508  2.1094  2.1094
  2.3846  2.3846  1.5139  1.5139  1.7693  1.5366  1.5366  1.5991  0.8725  0.8725
  1.2833  1.2833  1.0184  1.0184  0.9031  0.9031  0.8149  0.8149  0.3089  0.3089
  0.1455  0.1455  0.0216  0.0216  0.0011  0.5984  0.5984  0.2808  0.2808  0.7493
  0.4948  0.4948  0.5832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.79086141
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.04700839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13392565
  PAW double counting   =     10800.24534865   -10825.11827997
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.49027321
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42101505 eV

  energy without entropy =     -237.42101505  energy(sigma->0) =     -237.42101505


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      1.9701: real time      1.9830
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.0671: real time     49.4580
 BZINTS: Fermi energy:   -5.480873;  120.000000 electrons
         Band energy:-0.159276E+04;  BLOECHL correction:   -0.016312
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4905: real time      4.5214
    MIXING:  cpu time      0.3025: real time      0.3046
    --------------------------------------------
      LOOP:  cpu time     55.8449: real time     56.2817

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7357696E-02  (-0.4853739E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4637759 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457257      0.000000     -0.689575 electrons x Angstroem
 Tr[quadrupol]     -1421.019011

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182917 eV
 added-field ion interaction         16.577160 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20479E+00    rms(broyden)= 0.20479E+00
  rms(prec ) = 0.25909E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2031
  3.4391  1.4494  1.4494  1.7945  1.7945  1.9132  1.9132  2.7287  2.7287  2.7579
  2.7579  2.6256  2.0470  2.0470  1.5892  1.5892  0.8288  0.8288  1.5262  1.5262
  1.4249  1.4249  1.0022  1.0022  0.3305  0.3305  0.0153  0.0153  0.0005  0.1351
  0.1351  0.2017  0.2781  0.2781  0.6428  0.6428  0.8908  0.8908  0.7963  0.7963
  0.7335  0.5312  0.5312  0.5710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83877563
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.83515991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13168696
  PAW double counting   =     10800.08048058   -10824.95275794
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.75580887
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42837275 eV

  energy without entropy =     -237.42837275  energy(sigma->0) =     -237.42837275


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      1.9773: real time      1.9901
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.4922: real time     44.8189
 BZINTS: Fermi energy:   -5.484197;  120.000000 electrons
         Band energy:-0.159248E+04;  BLOECHL correction:   -0.014408
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4545: real time      4.4939
    MIXING:  cpu time      0.2843: real time      0.2857
    --------------------------------------------
      LOOP:  cpu time     51.2226: real time     51.6029

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1920515E-02  (-0.1250080E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4666428 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.461162      0.000000     -0.691423 electrons x Angstroem
 Tr[quadrupol]     -1421.811881

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183899 eV
 added-field ion interaction         16.621585 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17968E+00    rms(broyden)= 0.17968E+00
  rms(prec ) = 0.23393E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2161
  3.7364  2.4870  2.4870  3.0222  2.8605  2.8605  1.5653  1.6706  1.6706  2.6543
  1.9814  1.9814  1.9277  1.5888  1.5888  0.4675  1.3284  1.2281  1.2281  0.9912
  0.9912  1.0019  0.6148  0.6148  0.8182  0.8182  0.7997  0.6785  0.6785  0.3755
  0.3755  0.1201  0.1201  0.0493  0.0168  0.0016  0.4710  0.2489  0.2489  0.2745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.88221901
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.15818205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13499453
  PAW double counting   =     10800.01773942   -10824.88965297
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.47798097
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42645223 eV

  energy without entropy =     -237.42645223  energy(sigma->0) =     -237.42645223


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      1.9741: real time      1.9851
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.6681: real time     46.0139
 BZINTS: Fermi energy:   -5.479536;  120.000000 electrons
         Band energy:-0.159255E+04;  BLOECHL correction:   -0.015880
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4798: real time      4.5064
    MIXING:  cpu time      0.2690: real time      0.2704
    --------------------------------------------
      LOOP:  cpu time     52.4054: real time     52.7903

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.8430935E-02  (-0.4737911E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4682271 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455541      0.000000     -0.688763 electrons x Angstroem
 Tr[quadrupol]     -1421.274958

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182487 eV
 added-field ion interaction         16.557644 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17845E+00    rms(broyden)= 0.17845E+00
  rms(prec ) = 0.22871E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1980
  3.7257  2.5040  2.5040  2.7173  2.7173  2.7929  2.7929  1.5867  1.7060  1.7060
  2.0671  2.0671  1.9161  0.6154  1.5470  1.5470  1.3761  1.3761  0.8722  0.8722
  0.5971  0.5971  1.0859  1.0859  0.8648  0.8648  0.8817  0.6696  0.6696  0.5648
  0.3886  0.3886  0.0438  0.1229  0.1229  0.0017  0.0229  0.3939  0.2413  0.2413
  0.2598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81969012
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.01372584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13538486
  PAW double counting   =     10800.23137254   -10825.10417083
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.55098295
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41802130 eV

  energy without entropy =     -237.41802130  energy(sigma->0) =     -237.41802130


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      1.9721: real time      1.9831
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     43.8565: real time     44.1940
 BZINTS: Fermi energy:   -5.467246;  120.000000 electrons
         Band energy:-0.159166E+04;  BLOECHL correction:   -0.016668
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4920: real time      4.5223
    MIXING:  cpu time      0.2846: real time      0.2865
    --------------------------------------------
      LOOP:  cpu time     50.6206: real time     51.0013

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.4035662E-02  (-0.1267332E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4654995 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450609      0.000000     -0.686429 electrons x Angstroem
 Tr[quadrupol]     -1421.583197

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181252 eV
 added-field ion interaction         16.501539 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19723E+00    rms(broyden)= 0.19723E+00
  rms(prec ) = 0.24863E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1971
  2.8764  2.8764  3.2826  2.8604  2.8604  2.7233  2.7233  1.3761  1.5086  1.5086
  2.0299  2.0299  1.9922  1.8897  0.8004  0.8004  1.5988  1.1631  1.1631  1.1170
  1.1170  0.9354  0.9354  0.5822  0.5822  0.9030  0.8379  0.8379  0.4074  0.4074
  0.6368  0.6368  0.7024  0.5572  0.0506  0.0157  0.0157  0.0022  0.2033  0.2033
  0.2630  0.2630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76481938
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.85814310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13945055
  PAW double counting   =     10800.75220107   -10825.62538342
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.65941225
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42205696 eV

  energy without entropy =     -237.42205696  energy(sigma->0) =     -237.42205696


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      1.9653: real time      1.9779
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     50.4883: real time     50.8826
 BZINTS: Fermi energy:   -5.467270;  120.000000 electrons
         Band energy:-0.159158E+04;  BLOECHL correction:   -0.016756
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4844: real time      4.5148
    MIXING:  cpu time      0.2935: real time      0.2950
    --------------------------------------------
      LOOP:  cpu time     57.2473: real time     57.6861

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5714634E-02  (-0.7929885E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4668539 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448601      0.000000     -0.685479 electrons x Angstroem
 Tr[quadrupol]     -1421.552900

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180751 eV
 added-field ion interaction         16.478695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18949E+00    rms(broyden)= 0.18949E+00
  rms(prec ) = 0.23967E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2001
  2.7332  2.7332  3.4428  2.9069  2.9069  1.6866  1.6866  2.7320  2.7320  1.2353
  2.1443  1.8462  1.8462  1.9676  1.0437  1.0437  1.4949  1.4949  1.2530  1.2530
  0.6984  0.6984  0.8866  0.8866  1.0293  0.9434  0.9434  0.3542  0.3542  0.2693
  0.2693  0.0507  0.0209  0.0014  0.0056  0.1702  0.2381  0.2506  0.8236  0.6467
  0.6467  0.5611  0.6720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74247713
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.90664276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14027013
  PAW double counting   =     10800.79442148   -10825.66783101
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.58344809
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41634232 eV

  energy without entropy =     -237.41634232  energy(sigma->0) =     -237.41634232


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      1.9650: real time      1.9758
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     42.6187: real time     42.9814
 BZINTS: Fermi energy:   -5.464474;  120.000000 electrons
         Band energy:-0.159135E+04;  BLOECHL correction:   -0.017076
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4739: real time      4.5076
    MIXING:  cpu time      0.3041: real time      0.3066
    --------------------------------------------
      LOOP:  cpu time     49.3759: real time     49.7856

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) : 0.9684145E-03  (-0.2219327E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4660738 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.446876      0.000000     -0.684663 electrons x Angstroem
 Tr[quadrupol]     -1421.526797

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180321 eV
 added-field ion interaction         16.459075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19266E+00    rms(broyden)= 0.19266E+00
  rms(prec ) = 0.24361E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2104
  2.4617  2.4617  3.6580  2.4828  2.4828  2.8431  2.8431  2.6612  2.6612  1.1912
  2.1335  1.9466  1.9466  1.6955  1.6955  0.8788  0.8788  1.5517  1.3909  1.3221
  1.3221  1.1431  0.6989  0.6989  0.7536  0.7536  0.3462  0.3462  0.0789  0.0789
  0.8045  0.8045  0.8075  0.6643  0.6643  0.5793  0.0013  0.0099  0.3351  0.3351
  0.1556  0.2455  0.2455  0.1996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72328758
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.11561563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14087365
  PAW double counting   =     10800.82406074   -10825.69765391
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.35473713
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41537391 eV

  energy without entropy =     -237.41537391  energy(sigma->0) =     -237.41537391


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      1.9677: real time      1.9806
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     38.0078: real time     38.6621
 BZINTS: Fermi energy:   -5.461697;  120.000000 electrons
         Band energy:-0.159115E+04;  BLOECHL correction:   -0.017335
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4942: real time      4.5194
    MIXING:  cpu time      0.2818: real time      0.2832
    --------------------------------------------
      LOOP:  cpu time     44.7670: real time     45.4609

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.7405557E-03  (-0.1318179E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4656098 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.446091      0.000000     -0.684291 electrons x Angstroem
 Tr[quadrupol]     -1421.580506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180125 eV
 added-field ion interaction         16.450143 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19611E+00    rms(broyden)= 0.19611E+00
  rms(prec ) = 0.24726E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1514
  3.7759  1.6462  1.6462  2.6919  2.6919  2.6988  2.6988  2.3662  2.3662  1.2615
  1.3569  1.3569  1.8697  1.4503  1.4503  1.5270  1.5270  1.2521  1.2521  1.2226
  0.2760  0.5190  0.5190  0.7763  0.7763  0.7327  0.7327  0.6772  0.6586  0.3840
  0.3840  0.0389  0.0389  0.0013  0.0658  0.1565  0.1711  0.1711  0.4338  0.4338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.71455053
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.31314203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14159098
  PAW double counting   =     10800.86068825   -10825.73436208
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.14985092
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41611447 eV

  energy without entropy =     -237.41611447  energy(sigma->0) =     -237.41611447


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      1.9646: real time      1.9752
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     45.9859: real time     46.3359
 BZINTS: Fermi energy:   -5.462430;  120.000000 electrons
         Band energy:-0.159160E+04;  BLOECHL correction:   -0.018442
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4929: real time      4.5203
    MIXING:  cpu time      0.2763: real time      0.2777
    --------------------------------------------
      LOOP:  cpu time     52.7350: real time     53.1244

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.8992384E-03  (-0.8749046E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4668431 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.446787      0.000000     -0.684620 electrons x Angstroem
 Tr[quadrupol]     -1421.174469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180298 eV
 added-field ion interaction         16.458057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19361E+00    rms(broyden)= 0.19361E+00
  rms(prec ) = 0.24172E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1459
  3.7773  2.0908  2.0908  2.6080  2.6080  2.6601  2.6601  1.1854  2.2447  2.2447
  1.7779  1.7779  2.0563  1.4525  1.4525  1.4322  1.4322  0.5782  0.5782  0.7547
  0.7547  1.1108  0.5810  0.5810  0.2062  0.7514  0.7514  0.6478  0.6478  0.7201
  0.6780  0.0524  0.0049  0.0009  0.2317  0.2317  0.1667  0.1667  0.2904  0.4435
  0.4984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72229170
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.87052399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14008928
  PAW double counting   =     10800.79756432   -10825.67148474
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.59936108
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41701370 eV

  energy without entropy =     -237.41701370  energy(sigma->0) =     -237.41701370


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      1.9628: real time      1.9764
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.5908: real time     46.9371
 BZINTS: Fermi energy:   -5.464830;  120.000000 electrons
         Band energy:-0.159184E+04;  BLOECHL correction:   -0.018317
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4977: real time      4.5278
    MIXING:  cpu time      0.2819: real time      0.2832
    --------------------------------------------
      LOOP:  cpu time     53.3478: real time     53.7392

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1682453E-02  (-0.1024938E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4680295 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448183      0.000000     -0.685281 electrons x Angstroem
 Tr[quadrupol]     -1421.210940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180646 eV
 added-field ion interaction         16.473939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18586E+00    rms(broyden)= 0.18586E+00
  rms(prec ) = 0.23281E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1444
  3.7546  1.8091  1.8091  2.6447  2.6447  2.6825  2.6825  1.1757  1.4459  1.4459
  2.1586  1.9901  1.9901  1.8776  1.8776  1.6297  1.6297  0.6627  0.6627  1.2719
  1.1579  1.1579  0.5806  0.5806  0.7498  0.7498  0.7433  0.6854  0.6854  0.2562
  0.2562  0.0730  0.0730  0.5254  0.5254  0.0013  0.0013  0.1706  0.1706  0.3188
  0.3188  0.4371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73782515
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.63834177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13944328
  PAW double counting   =     10800.73955382   -10825.61326555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.84495698
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41533125 eV

  energy without entropy =     -237.41533125  energy(sigma->0) =     -237.41533125


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      1.9599: real time      1.9704
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     38.1342: real time     38.4144
 BZINTS: Fermi energy:   -5.462341;  120.000000 electrons
         Band energy:-0.159153E+04;  BLOECHL correction:   -0.018182
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4893: real time      4.5165
    MIXING:  cpu time      0.2944: real time      0.2959
    --------------------------------------------
      LOOP:  cpu time     44.8920: real time     45.2115

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.3112120E-02  (-0.1357394E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4698583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447219      0.000000     -0.684825 electrons x Angstroem
 Tr[quadrupol]     -1421.349468

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180406 eV
 added-field ion interaction         16.462971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17555E+00    rms(broyden)= 0.17555E+00
  rms(prec ) = 0.22063E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1437
  3.6754  1.7555  1.7555  2.6657  2.6657  2.7032  2.7032  1.1287  1.6386  1.6386
  2.2445  1.5507  1.5507  1.8625  1.8625  1.9143  1.9143  0.8511  0.8511  1.3052
  1.2422  1.2422  0.5673  0.5673  0.7512  0.7512  0.2007  0.2007  0.0593  0.0593
  0.0016  0.0016  0.1768  0.1768  0.3211  0.3211  0.7685  0.7079  0.6085  0.6085
  0.5230  0.5230  0.5613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72709739
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.93996630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14017527
  PAW double counting   =     10800.73242158   -10825.60610606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.53025182
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41221913 eV

  energy without entropy =     -237.41221913  energy(sigma->0) =     -237.41221913


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      1.9605: real time      1.9715
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     39.0418: real time     39.3241
 BZINTS: Fermi energy:   -5.463339;  120.000000 electrons
         Band energy:-0.159159E+04;  BLOECHL correction:   -0.018050
       DOS:  cpu time      0.0092: real time      0.0094
    CHARGE:  cpu time      4.4875: real time      4.5132
    MIXING:  cpu time      0.3031: real time      0.3045
    --------------------------------------------
      LOOP:  cpu time     45.8074: real time     46.1281

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.1579845E-02  (-0.5508049E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4709176 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448056      0.000000     -0.685221 electrons x Angstroem
 Tr[quadrupol]     -1421.362238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180615 eV
 added-field ion interaction         16.472500 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16912E+00    rms(broyden)= 0.16912E+00
  rms(prec ) = 0.21320E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1642
  3.5498  1.9897  1.8330  1.8330  2.8468  2.8468  2.6910  2.6910  1.6239  1.6239
  2.3109  2.1413  2.1413  1.1428  1.6965  1.6965  1.2718  1.2718  0.6693  0.6693
  1.2776  1.2123  1.2123  0.8110  0.8110  0.6634  0.6634  0.4082  0.4082  0.7381
  0.7381  0.7514  0.5290  0.5290  0.3746  0.3746  0.0597  0.0597  0.0013  0.0188
  0.1584  0.1584  0.2812  0.4430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73641792
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.88851112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13978336
  PAW double counting   =     10800.71867908   -10825.59225371
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.58916561
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41063929 eV

  energy without entropy =     -237.41063929  energy(sigma->0) =     -237.41063929


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      1.9612: real time      1.9718
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     42.0934: real time     42.3904
 BZINTS: Fermi energy:   -5.462965;  120.000000 electrons
         Band energy:-0.159180E+04;  BLOECHL correction:   -0.017995
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4868: real time      4.5165
    MIXING:  cpu time      0.2851: real time      0.2866
    --------------------------------------------
      LOOP:  cpu time     48.8411: real time     49.1800

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1939735E-02  (-0.1144597E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4792033 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449647      0.000000     -0.685974 electrons x Angstroem
 Tr[quadrupol]     -1421.174568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181012 eV
 added-field ion interaction         16.490601 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14012E+00    rms(broyden)= 0.14012E+00
  rms(prec ) = 0.17183E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1464
  3.1873  3.1873  2.1017  2.1017  2.4871  2.4871  2.3516  2.3516  1.3889  1.3889
  0.9125  0.9125  1.9800  1.7786  1.7786  1.4959  1.4959  1.0812  1.0812  0.7566
  0.7566  1.0229  1.0229  0.7969  0.7969  0.8620  0.7440  0.7440  0.7326  0.1320
  0.2519  0.2519  0.3493  0.3493  0.0079  0.0023  0.0310  0.3110  0.2299  0.1530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75412167
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.69715965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13915207
  PAW double counting   =     10800.78813564   -10825.66161368
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.79574640
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40869955 eV

  energy without entropy =     -237.40869955  energy(sigma->0) =     -237.40869955


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      1.9645: real time      1.9756
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     43.9729: real time     44.3371
 BZINTS: Fermi energy:   -5.472083;  120.000000 electrons
         Band energy:-0.159183E+04;  BLOECHL correction:   -0.016000
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4940: real time      4.5195
    MIXING:  cpu time      0.2738: real time      0.2756
    --------------------------------------------
      LOOP:  cpu time     50.7203: real time     51.1229

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.9317227E-02  (-0.5251455E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4665301 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460689      0.000000     -0.691199 electrons x Angstroem
 Tr[quadrupol]     -1421.929373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183780 eV
 added-field ion interaction         16.616208 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18989E+00    rms(broyden)= 0.18989E+00
  rms(prec ) = 0.24105E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1742
  3.3567  3.3567  2.2417  1.7094  1.7094  2.4879  2.4879  1.7075  1.7075  2.3553
  2.3553  2.0233  0.7933  0.7933  1.7758  1.7758  1.5939  1.4600  1.4600  0.8380
  0.8380  1.0855  1.0855  0.7415  0.7415  0.8404  0.8006  0.8006  0.7066  0.4184
  0.4184  0.3453  0.3453  0.3049  0.1983  0.1983  0.0877  0.1622  0.0314  0.0016
  0.0030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87696031
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.79975653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14171117
  PAW double counting   =     10800.83027072   -10825.70379389
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.82781936
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41801678 eV

  energy without entropy =     -237.41801678  energy(sigma->0) =     -237.41801678


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      1.9593: real time      1.9698
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     47.8239: real time     48.1580
 BZINTS: Fermi energy:   -5.475420;  120.000000 electrons
         Band energy:-0.159211E+04;  BLOECHL correction:   -0.015771
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4762: real time      4.5074
    MIXING:  cpu time      0.2827: real time      0.2851
    --------------------------------------------
      LOOP:  cpu time     54.5561: real time     54.9343

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1593491E-02  (-0.5491013E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4663165 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.462897      0.000000     -0.692244 electrons x Angstroem
 Tr[quadrupol]     -1421.918272

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184336 eV
 added-field ion interaction         16.641323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18975E+00    rms(broyden)= 0.18975E+00
  rms(prec ) = 0.24141E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1705
  3.4302  3.4302  2.2138  1.6981  1.6981  1.9050  1.9050  2.5372  2.5372  2.3988
  2.3988  2.0172  0.7762  0.7762  1.7347  1.7347  1.4921  1.4921  1.5546  0.8646
  0.8646  1.1054  1.1054  0.7654  0.7654  0.8646  0.7923  0.7923  0.6916  0.4349
  0.4349  0.2813  0.2813  0.3313  0.3313  0.2496  0.2496  0.1526  0.0277  0.0329
  0.0075  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.90151972
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.54648987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14103692
  PAW double counting   =     10800.81379600   -10825.68730124
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.10658259
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41961027 eV

  energy without entropy =     -237.41961027  energy(sigma->0) =     -237.41961027


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      1.9607: real time      1.9715
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     38.1498: real time     38.4248
 BZINTS: Fermi energy:   -5.474583;  120.000000 electrons
         Band energy:-0.159205E+04;  BLOECHL correction:   -0.015845
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      4.4887: real time      4.5158
    MIXING:  cpu time      0.2870: real time      0.2891
    --------------------------------------------
      LOOP:  cpu time     44.9007: real time     45.2158

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.1461108E-02  (-0.7624621E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4666471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.462124      0.000000     -0.691878 electrons x Angstroem
 Tr[quadrupol]     -1421.907556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184141 eV
 added-field ion interaction         16.632529 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18837E+00    rms(broyden)= 0.18837E+00
  rms(prec ) = 0.23960E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1766
  2.5476  3.6157  3.6157  1.7127  1.7127  1.9720  1.9720  2.5621  2.5621  2.4327
  2.4327  1.9372  1.9372  0.7396  0.7396  0.5523  1.5569  1.5569  1.4112  1.4112
  0.8281  0.8281  1.1348  1.1348  0.7290  0.7290  0.8355  0.7732  0.7732  0.4059
  0.4059  0.6913  0.5125  0.5125  0.2886  0.2886  0.3375  0.1972  0.1654  0.0312
  0.0034  0.0034  0.0048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.89292038
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.59754272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14133501
  PAW double counting   =     10800.80596913   -10825.67950943
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.04573233
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41814916 eV

  energy without entropy =     -237.41814916  energy(sigma->0) =     -237.41814916


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      1.9629: real time      1.9749
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     39.9903: real time     40.2717
 BZINTS: Fermi energy:   -5.474961;  120.000000 electrons
         Band energy:-0.159193E+04;  BLOECHL correction:   -0.015572
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4876: real time      4.5140
    MIXING:  cpu time      0.3052: real time      0.3067
    --------------------------------------------
      LOOP:  cpu time     46.7603: real time     47.0816

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.6737655E-02  (-0.1716201E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4651989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.464329      0.000000     -0.692921 electrons x Angstroem
 Tr[quadrupol]     -1422.189959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184697 eV
 added-field ion interaction         16.657611 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19356E+00    rms(broyden)= 0.19356E+00
  rms(prec ) = 0.24716E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1755
  3.6938  3.6938  2.6183  1.6819  1.6819  2.7372  2.7372  1.8507  1.8507  2.3366
  2.3366  0.8976  1.9296  1.9296  0.8417  0.8417  1.5323  1.5323  1.4213  1.4213
  0.7850  0.7850  1.1347  1.1347  0.3347  0.3347  0.7611  0.7611  0.8052  0.7775
  0.7775  0.4804  0.4804  0.6915  0.5001  0.5001  0.2715  0.2715  0.3138  0.1622
  0.0496  0.0319  0.0084  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.91744638
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.74021530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14163849
  PAW double counting   =     10800.88496431   -10825.75850517
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.93462633
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42488682 eV

  energy without entropy =     -237.42488682  energy(sigma->0) =     -237.42488682


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      1.9587: real time      1.9688
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.1550: real time     41.4792
 BZINTS: Fermi energy:   -5.469701;  120.000000 electrons
         Band energy:-0.159119E+04;  BLOECHL correction:   -0.014841
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4980: real time      4.5229
    MIXING:  cpu time      0.2811: real time      0.2835
    --------------------------------------------
      LOOP:  cpu time     47.9078: real time     48.2692

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.5064279E-02  (-0.1832275E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4677765 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460567      0.000000     -0.691141 electrons x Angstroem
 Tr[quadrupol]     -1422.395513

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183749 eV
 added-field ion interaction         16.614812 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17690E+00    rms(broyden)= 0.17690E+00
  rms(prec ) = 0.22870E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1404
  3.5224  3.5224  2.0270  2.0270  1.8225  1.8225  2.5475  2.5475  2.3296  1.7340
  1.7340  0.9334  0.9334  1.6980  1.6980  1.5552  1.5552  1.0133  1.0133  0.4251
  0.5167  0.5167  0.9066  0.9066  0.9235  0.7541  0.7541  0.5171  0.5171  0.5375
  0.5375  0.3253  0.3253  0.4611  0.3630  0.1299  0.1299  0.0145  0.0145  0.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87559524
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.44415431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14348305
  PAW double counting   =     10800.92154600   -10825.79504084
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.18566247
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41982254 eV

  energy without entropy =     -237.41982254  energy(sigma->0) =     -237.41982254


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      1.9643: real time      1.9747
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.1115: real time     45.4311
 BZINTS: Fermi energy:   -5.474315;  120.000000 electrons
         Band energy:-0.159145E+04;  BLOECHL correction:   -0.014653
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4767: real time      4.5047
    MIXING:  cpu time      0.2742: real time      0.2756
    --------------------------------------------
      LOOP:  cpu time     51.8410: real time     52.2003

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4349948E-02  (-0.1028356E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4666896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.461734      0.000000     -0.691693 electrons x Angstroem
 Tr[quadrupol]     -1422.459091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184043 eV
 added-field ion interaction         16.628091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17915E+00    rms(broyden)= 0.17915E+00
  rms(prec ) = 0.23280E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1188
  3.0005  3.0005  3.0261  3.0261  2.0064  2.0064  2.3054  1.3854  1.3854  1.8173
  1.8173  1.1780  1.1780  1.6583  1.6583  1.4592  1.4592  1.0479  1.0479  1.0317
  1.0317  0.5720  0.5720  0.8887  0.8208  0.8208  0.7087  0.5461  0.5461  0.4378
  0.4378  0.5027  0.5027  0.3625  0.2215  0.2215  0.1034  0.0290  0.0229  0.0229
  0.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.88858106
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.19535496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14150996
  PAW double counting   =     10800.94444939   -10825.81759137
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.45017737
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42417249 eV

  energy without entropy =     -237.42417249  energy(sigma->0) =     -237.42417249


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      1.9624: real time      1.9731
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     50.0580: real time     50.4379
 BZINTS: Fermi energy:   -5.469076;  120.000000 electrons
         Band energy:-0.159036E+04;  BLOECHL correction:   -0.014903
       DOS:  cpu time      0.0094: real time      0.0094
    CHARGE:  cpu time      4.4820: real time      4.5065
    MIXING:  cpu time      0.2823: real time      0.2841
    --------------------------------------------
      LOOP:  cpu time     56.8004: real time     57.2173

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5596767E-02  (-0.1966942E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4642511 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.461632      0.000000     -0.691645 electrons x Angstroem
 Tr[quadrupol]     -1423.159598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184017 eV
 added-field ion interaction         16.626930 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18680E+00    rms(broyden)= 0.18680E+00
  rms(prec ) = 0.24495E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1222
  3.0393  3.0393  2.9438  2.9438  1.8478  1.8478  1.6716  1.6716  2.3771  1.4736
  1.7977  1.7977  1.7029  1.7029  1.5511  1.5511  1.1418  1.1418  0.6060  0.6060
  1.0988  1.0988  0.9005  0.8330  0.8330  0.4902  0.4902  0.4952  0.4952  0.1273
  0.7081  0.5463  0.5463  0.4622  0.4622  0.4536  0.2467  0.2467  0.0750  0.0513
  0.0025  0.0138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.88744583
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.29719144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14472696
  PAW double counting   =     10801.04868892   -10825.92222892
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.35562140
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42976925 eV

  energy without entropy =     -237.42976925  energy(sigma->0) =     -237.42976925


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      1.9654: real time      1.9757
    SETDIJ:  cpu time      0.0054: real time      0.0056
     EDDAV:  cpu time     47.5349: real time     47.8895
 BZINTS: Fermi energy:   -5.469059;  120.000000 electrons
         Band energy:-0.159013E+04;  BLOECHL correction:   -0.013409
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4775: real time      4.5041
    MIXING:  cpu time      0.2952: real time      0.2973
    --------------------------------------------
      LOOP:  cpu time     54.2875: real time     54.6813

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.9351736E-02  (-0.2403585E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4718918 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458864      0.000000     -0.690335 electrons x Angstroem
 Tr[quadrupol]     -1423.216987

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183321 eV
 added-field ion interaction         16.595442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15328E+00    rms(broyden)= 0.15328E+00
  rms(prec ) = 0.20523E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1018
  3.1482  3.1482  1.9496  1.9496  2.5317  2.5317  1.5162  1.4888  1.4888  2.3725
  2.1248  1.7794  1.7794  1.7003  1.7003  0.6133  0.6133  1.4048  1.0803  1.0803
  1.1563  1.1563  0.7679  0.7679  0.9461  0.8506  0.8506  0.6899  0.4874  0.4874
  0.5704  0.5704  0.4294  0.4294  0.4453  0.1081  0.1804  0.1484  0.1484  0.0530
  0.0028  0.0657  0.0657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85665337
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.48107220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14516138
  PAW double counting   =     10801.04038810   -10825.91406184
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.13189713
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42041752 eV

  energy without entropy =     -237.42041752  energy(sigma->0) =     -237.42041752


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      1.9641: real time      1.9752
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.8270: real time     45.1693
 BZINTS: Fermi energy:   -5.468307;  120.000000 electrons
         Band energy:-0.159045E+04;  BLOECHL correction:   -0.013749
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4924: real time      4.5178
    MIXING:  cpu time      0.3033: real time      0.3048
    --------------------------------------------
      LOOP:  cpu time     51.6016: real time     51.9819

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.8368109E-02  (-0.9457173E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4709809 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455793      0.000000     -0.688882 electrons x Angstroem
 Tr[quadrupol]     -1422.900176

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182550 eV
 added-field ion interaction         16.560506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15236E+00    rms(broyden)= 0.15236E+00
  rms(prec ) = 0.20241E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1167
  3.3799  3.3799  1.8322  1.8322  1.8555  1.8555  2.3416  2.1853  2.1853  2.2466
  1.2265  1.2265  1.4586  1.4586  1.7011  1.6527  1.6527  1.3949  1.3949  0.7315
  0.6769  1.1529  1.1529  0.4846  0.4846  0.8738  0.8738  0.5208  0.5208  0.4996
  0.4996  0.7837  0.6217  0.6217  0.6866  0.5588  0.5588  0.1897  0.1897  0.0331
  0.0331  0.0021  0.0459  0.0767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82248866
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.11533928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14385052
  PAW double counting   =     10801.00997493   -10825.88335756
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.45407747
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41204941 eV

  energy without entropy =     -237.41204941  energy(sigma->0) =     -237.41204941


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      1.9652: real time      1.9755
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.4557: real time     48.8117
 BZINTS: Fermi energy:   -5.468564;  120.000000 electrons
         Band energy:-0.159046E+04;  BLOECHL correction:   -0.013739
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4587: real time      4.4998
    MIXING:  cpu time      0.2840: real time      0.2860
    --------------------------------------------
      LOOP:  cpu time     55.1782: real time     55.5876

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4799837E-03  (-0.2312553E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4709150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456014      0.000000     -0.688986 electrons x Angstroem
 Tr[quadrupol]     -1422.896488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182605 eV
 added-field ion interaction         16.563020 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15284E+00    rms(broyden)= 0.15284E+00
  rms(prec ) = 0.20300E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0471
  2.2678  3.0618  3.0618  1.7604  1.7604  2.4433  1.3758  1.5226  1.5226  1.7488
  1.7488  1.5717  1.5717  1.1059  1.1059  0.8562  1.4453  1.2430  1.2430  1.0061
  1.0061  0.7477  0.7477  0.8566  0.7830  0.7830  0.7319  0.6194  0.2804  0.2804
  0.3848  0.3848  0.2686  0.2686  0.1143  0.1143  0.0083  0.0118  0.0118  0.0590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82494777
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81124.10813477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14373349
  PAW double counting   =     10801.00074482   -10825.87413191
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.46409960
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41252939 eV

  energy without entropy =     -237.41252939  energy(sigma->0) =     -237.41252939


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      1.9583: real time      1.9704
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     45.0929: real time     45.4209
 BZINTS: Fermi energy:   -5.462613;  120.000000 electrons
         Band energy:-0.159128E+04;  BLOECHL correction:   -0.009477
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4757: real time      4.5022
    MIXING:  cpu time      0.2731: real time      0.2745
    --------------------------------------------
      LOOP:  cpu time     51.8159: real time     52.1839

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2775499E-01  (-0.1470284E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4909755 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.438685      0.000000     -0.680786 electrons x Angstroem
 Tr[quadrupol]     -1421.371925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178285 eV
 added-field ion interaction         16.365896 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75168E-01    rms(broyden)= 0.75168E-01
  rms(prec ) = 0.95495E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0540
  3.0654  3.0654  2.1361  2.7517  1.6996  1.6996  1.4162  2.0937  2.0937  1.7632
  0.8559  1.4200  1.4200  1.1031  1.1031  1.4021  1.4021  1.3394  0.9878  0.9878
  1.2174  0.5553  0.5553  0.9866  0.7339  0.7339  0.8290  0.5116  0.5116  0.6964
  0.5956  0.2620  0.2620  0.2874  0.2874  0.2007  0.0085  0.0125  0.0125  0.0740
  0.0740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.63214367
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.06743273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14456794
  PAW double counting   =     10800.97617642   -10825.85023136
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.28440915
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38477440 eV

  energy without entropy =     -237.38477440  energy(sigma->0) =     -237.38477440


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      1.9649: real time      1.9771
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.0538: real time     47.4513
 BZINTS: Fermi energy:   -5.451106;  120.000000 electrons
         Band energy:-0.159076E+04;  BLOECHL correction:   -0.013781
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4594: real time      4.4949
    MIXING:  cpu time      0.2860: real time      0.2874
    --------------------------------------------
      LOOP:  cpu time     53.7783: real time     54.2251

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1539674E-01  (-0.6300817E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4821896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445440      0.000000     -0.683983 electrons x Angstroem
 Tr[quadrupol]     -1421.806621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179963 eV
 added-field ion interaction         16.442740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13007E+00    rms(broyden)= 0.13007E+00
  rms(prec ) = 0.15842E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0896
  3.4817  3.1190  3.1190  2.1699  1.6891  1.6891  2.4649  2.2873  1.2357  1.8925
  1.8925  1.6490  0.7448  1.1155  1.1155  1.2623  1.2623  0.6047  0.6047  1.2072
  1.2072  1.2267  0.8706  0.8706  0.9697  0.9697  0.5276  0.5276  0.6841  0.6841
  0.6612  0.4206  0.3911  0.3911  0.2861  0.1463  0.1463  0.1100  0.0017  0.0076
  0.0076  0.0483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.70731011
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.68359100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14819568
  PAW double counting   =     10801.14819323   -10826.02211444
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.76257553
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40017115 eV

  energy without entropy =     -237.40017115  energy(sigma->0) =     -237.40017115


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      1.9590: real time      1.9700
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.9453: real time     50.3157
 BZINTS: Fermi energy:   -5.451559;  120.000000 electrons
         Band energy:-0.159077E+04;  BLOECHL correction:   -0.013799
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4690: real time      4.4941
    MIXING:  cpu time      0.2914: real time      0.2929
    --------------------------------------------
      LOOP:  cpu time     56.6790: real time     57.0871

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1800802E-03  (-0.9689913E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4824250 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445664      0.000000     -0.684089 electrons x Angstroem
 Tr[quadrupol]     -1421.840181

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180019 eV
 added-field ion interaction         16.445288 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12872E+00    rms(broyden)= 0.12872E+00
  rms(prec ) = 0.15688E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0609
  3.4891  2.9763  2.9763  2.1959  2.4743  1.6612  1.6612  2.2885  1.2840  1.8005
  1.8005  1.7757  1.3360  1.3360  1.1214  1.1214  0.6904  0.6904  1.2107  1.2107
  1.2403  0.4927  0.8771  0.8771  0.9440  0.9440  0.5110  0.5110  0.6797  0.6797
  0.5810  0.3735  0.3735  0.3661  0.3661  0.1702  0.1702  0.1197  0.1197  0.1040
  0.0042  0.0024  0.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.70980262
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.67787778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14824144
  PAW double counting   =     10801.14006299   -10826.01397085
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.77066029
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39999107 eV

  energy without entropy =     -237.39999107  energy(sigma->0) =     -237.39999107


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      1.9599: real time      1.9706
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     39.9852: real time     40.2750
 BZINTS: Fermi energy:   -5.451054;  120.000000 electrons
         Band energy:-0.159076E+04;  BLOECHL correction:   -0.014082
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4621: real time      4.4880
    MIXING:  cpu time      0.3082: real time      0.3098
    --------------------------------------------
      LOOP:  cpu time     46.7302: real time     47.0580

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.9040572E-03  (-0.8436310E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4819156 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445806      0.000000     -0.684156 electrons x Angstroem
 Tr[quadrupol]     -1421.844298

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180054 eV
 added-field ion interaction         16.446905 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13190E+00    rms(broyden)= 0.13190E+00
  rms(prec ) = 0.16058E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1000
  3.4357  2.3724  3.1055  3.1055  1.9282  1.9282  1.4771  2.4672  2.2764  1.0120
  0.9814  0.9814  1.8793  1.8793  1.7795  1.1272  1.1272  1.2829  1.2829  1.1216
  1.1216  1.2549  0.4529  0.9480  0.9480  0.6587  0.6587  0.5739  0.5739  0.7801
  0.7801  0.5787  0.5787  0.3933  0.3933  0.4091  0.2664  0.1817  0.1086  0.1086
  0.0063  0.0037  0.0037  0.0677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.71138339
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.69294744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14827777
  PAW double counting   =     10801.15975633   -10826.03371163
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.75806434
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40089512 eV

  energy without entropy =     -237.40089512  energy(sigma->0) =     -237.40089512


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      1.9567: real time      1.9672
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     36.6294: real time     36.9001
 BZINTS: Fermi energy:   -5.451257;  120.000000 electrons
         Band energy:-0.159079E+04;  BLOECHL correction:   -0.014104
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4651: real time      4.4903
    MIXING:  cpu time      0.2802: real time      0.2815
    --------------------------------------------
      LOOP:  cpu time     43.3456: real time     43.6535

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1192707E-03  (-0.5600497E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4818076 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445899      0.000000     -0.684200 electrons x Angstroem
 Tr[quadrupol]     -1421.807646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180077 eV
 added-field ion interaction         16.447956 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13266E+00    rms(broyden)= 0.13266E+00
  rms(prec ) = 0.16142E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0901
  4.0847  2.1356  2.2975  2.2975  2.4146  2.3444  2.2336  2.2336  1.3130  1.3130
  1.8046  1.8046  1.5002  1.5002  1.6367  1.0072  1.0072  1.0319  1.0319  1.0025
  0.9381  0.9381  0.4933  0.4933  0.6581  0.6581  0.6597  0.4889  0.4889  0.2269
  0.3463  0.3463  0.2832  0.2832  0.1312  0.0581  0.0507  0.0507  0.0169  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.71241176
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.65811332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14820412
  PAW double counting   =     10801.15131291   -10826.02521073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.79402994
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40101439 eV

  energy without entropy =     -237.40101439  energy(sigma->0) =     -237.40101439


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      1.9661: real time      1.9767
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     47.2471: real time     47.5789
 BZINTS: Fermi energy:   -5.464488;  120.000000 electrons
         Band energy:-0.159246E+04;  BLOECHL correction:   -0.012103
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4629: real time      4.4885
    MIXING:  cpu time      0.2761: real time      0.2775
    --------------------------------------------
      LOOP:  cpu time     53.9665: real time     54.3361

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4080530E-02  (-0.1031337E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4824171 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448950      0.000000     -0.685644 electrons x Angstroem
 Tr[quadrupol]     -1420.963825

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180838 eV
 added-field ion interaction         16.482671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12801E+00    rms(broyden)= 0.12801E+00
  rms(prec ) = 0.15603E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1078
  4.2945  2.1345  2.0796  2.0796  2.3851  2.3851  2.4168  2.3361  1.3979  1.7638
  1.7638  1.7632  1.7632  1.1868  1.1868  0.8507  0.8507  1.6358  0.9817  0.9817
  0.9478  0.9478  0.9739  0.5122  0.5122  0.7950  0.7950  0.5881  0.5881  0.7255
  0.2304  0.5040  0.2731  0.2731  0.2213  0.1310  0.0647  0.0647  0.0172  0.0005
  0.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74636565
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.02074249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14425099
  PAW double counting   =     10800.89389291   -10825.76730842
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.45780330
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39693386 eV

  energy without entropy =     -237.39693386  energy(sigma->0) =     -237.39693386


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      1.9609: real time      1.9715
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     43.9011: real time     44.2174
 BZINTS: Fermi energy:   -5.464541;  120.000000 electrons
         Band energy:-0.159246E+04;  BLOECHL correction:   -0.012105
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4622: real time      4.4878
    MIXING:  cpu time      0.2791: real time      0.2804
    --------------------------------------------
      LOOP:  cpu time     50.6181: real time     50.9720

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1791725E-04  (-0.5403202E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4824061 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448969      0.000000     -0.685653 electrons x Angstroem
 Tr[quadrupol]     -1420.961108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180843 eV
 added-field ion interaction         16.482886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12803E+00    rms(broyden)= 0.12803E+00
  rms(prec ) = 0.15605E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0866
  4.2745  2.1996  2.2005  2.2005  2.4083  2.4083  2.4015  2.4015  1.4009  1.7607
  1.7607  1.7509  1.7509  1.2723  1.2723  0.8115  0.8115  1.2645  0.9879  0.9879
  1.0206  0.9003  0.9003  0.8244  0.8244  0.5548  0.5548  0.7288  0.6052  0.6052
  0.5064  0.2341  0.2726  0.2726  0.1701  0.0924  0.0924  0.1088  0.0212  0.0096
  0.0013  0.0085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74657612
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.01508756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14422936
  PAW double counting   =     10800.89295171   -10825.76636500
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.46366721
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39695178 eV

  energy without entropy =     -237.39695178  energy(sigma->0) =     -237.39695178


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      1.9626: real time      1.9735
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     38.7523: real time     39.0408
 BZINTS: Fermi energy:   -5.464339;  120.000000 electrons
         Band energy:-0.159245E+04;  BLOECHL correction:   -0.012105
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4433: real time      4.4758
    MIXING:  cpu time      0.2936: real time      0.2954
    --------------------------------------------
      LOOP:  cpu time     45.4662: real time     45.8000

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2242399E-04  (-0.3248580E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4823273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448891      0.000000     -0.685616 electrons x Angstroem
 Tr[quadrupol]     -1420.962832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180823 eV
 added-field ion interaction         16.481996 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12869E+00    rms(broyden)= 0.12869E+00
  rms(prec ) = 0.15681E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0965
  4.4504  2.2753  2.3328  2.3328  2.4350  2.4350  1.4188  2.3739  2.3739  1.4956
  1.4956  1.6486  1.6486  1.7691  1.7691  0.8037  0.8037  1.3099  1.0113  1.0113
  0.4534  0.7320  0.7320  0.9701  0.9701  0.9706  0.5498  0.5498  0.7012  0.7012
  0.7302  0.5204  0.3257  0.3257  0.1189  0.1799  0.1799  0.0658  0.0658  0.0730
  0.0032  0.0093  0.0252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74570579
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.02975069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14423202
  PAW double counting   =     10800.88774802   -10825.76115560
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.44816454
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39697420 eV

  energy without entropy =     -237.39697420  energy(sigma->0) =     -237.39697420


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      1.9613: real time      1.9720
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     41.4642: real time     41.7674
 BZINTS: Fermi energy:   -5.467198;  120.000000 electrons
         Band energy:-0.159289E+04;  BLOECHL correction:   -0.011692
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4775: real time      4.5035
    MIXING:  cpu time      0.2997: real time      0.3019
    --------------------------------------------
      LOOP:  cpu time     48.2174: real time     48.5595

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.1853232E-03  (-0.6783779E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4814437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450633      0.000000     -0.686440 electrons x Angstroem
 Tr[quadrupol]     -1420.870744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181258 eV
 added-field ion interaction         16.501811 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13533E+00    rms(broyden)= 0.13533E+00
  rms(prec ) = 0.16461E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1408
  4.3828  2.7954  2.7756  2.7756  2.4612  2.4612  2.0413  2.0413  2.4516  2.3134
  1.4162  1.7339  1.7339  1.5610  1.5610  0.8483  0.8483  1.2870  1.1133  1.1133
  0.9712  0.9712  0.9728  0.7377  0.7377  0.5559  0.5559  0.7475  0.7475  0.7126
  0.2919  0.5200  0.3958  0.3958  0.3568  0.1411  0.1411  0.1850  0.1850  0.0616
  0.0577  0.0240  0.0111  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76508508
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.60639121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14354782
  PAW double counting   =     10800.90052462   -10825.77372096
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.89024504
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39678888 eV

  energy without entropy =     -237.39678888  energy(sigma->0) =     -237.39678888


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      1.9621: real time      1.9743
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     46.6261: real time     46.9724
 BZINTS: Fermi energy:   -5.460846;  120.000000 electrons
         Band energy:-0.159226E+04;  BLOECHL correction:   -0.012233
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4547: real time      4.4828
    MIXING:  cpu time      0.2849: real time      0.2866
    --------------------------------------------
      LOOP:  cpu time     53.3420: real time     53.7303

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2710109E-02  (-0.2819271E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4806877 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447539      0.000000     -0.684976 electrons x Angstroem
 Tr[quadrupol]     -1420.964791

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180486 eV
 added-field ion interaction         16.466615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14051E+00    rms(broyden)= 0.14051E+00
  rms(prec ) = 0.17058E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0451
  2.6670  2.5774  2.5774  1.8013  1.5697  1.5697  2.4125  2.4125  2.1523  2.1523
  1.8767  0.8960  0.8960  1.3612  1.3612  1.4168  1.4168  0.6009  1.2237  0.7599
  0.7599  0.3584  0.9332  0.7703  0.7703  0.8063  0.8063  0.5889  0.3864  0.3864
  0.4596  0.4131  0.1026  0.1026  0.1936  0.1541  0.0678  0.0281  0.0136  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73066242
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.20974577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14439062
  PAW double counting   =     10800.78181442   -10825.65530471
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.25572676
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39949899 eV

  energy without entropy =     -237.39949899  energy(sigma->0) =     -237.39949899


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      1.9597: real time      1.9724
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.6709: real time     49.0780
 BZINTS: Fermi energy:   -5.461648;  120.000000 electrons
         Band energy:-0.159201E+04;  BLOECHL correction:   -0.013672
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4726: real time      4.5021
    MIXING:  cpu time      0.2726: real time      0.2740
    --------------------------------------------
      LOOP:  cpu time     55.3900: real time     55.8408

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2064431E-02  (-0.6674999E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4818526 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449032      0.000000     -0.685683 electrons x Angstroem
 Tr[quadrupol]     -1421.232177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180858 eV
 added-field ion interaction         16.483600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13111E+00    rms(broyden)= 0.13111E+00
  rms(prec ) = 0.15984E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0599
  2.7966  2.2027  2.2027  2.6459  2.6459  1.7629  1.6331  1.6331  2.1451  2.1451
  1.8953  1.8953  1.7378  1.1596  1.1596  1.1368  1.1368  1.1216  0.9605  0.9605
  0.8237  0.8237  0.5739  0.5739  0.7649  0.7649  0.4629  0.4629  0.5530  0.5530
  0.5551  0.5551  0.3318  0.1295  0.1295  0.2039  0.0982  0.0516  0.0516  0.0159
  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74727409
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.47438275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14627358
  PAW double counting   =     10800.98580387   -10825.85985793
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.01108507
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40156342 eV

  energy without entropy =     -237.40156342  energy(sigma->0) =     -237.40156342


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      1.9636: real time      1.9743
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     43.5615: real time     43.8992
 BZINTS: Fermi energy:   -5.462244;  120.000000 electrons
         Band energy:-0.159208E+04;  BLOECHL correction:   -0.017694
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4723: real time      4.5038
    MIXING:  cpu time      0.2847: real time      0.2865
    --------------------------------------------
      LOOP:  cpu time     50.2965: real time     50.6782

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.7625887E-02  (-0.6057014E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4779694 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450500      0.000000     -0.686377 electrons x Angstroem
 Tr[quadrupol]     -1421.207458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181225 eV
 added-field ion interaction         16.500294 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15107E+00    rms(broyden)= 0.15107E+00
  rms(prec ) = 0.18387E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0590
  2.8307  1.7202  2.0827  2.0827  1.7746  1.7746  2.5836  2.5836  2.0086  2.0086
  2.1540  2.1540  0.8428  0.8428  1.6005  1.4191  0.9022  0.9022  1.0581  1.0581
  1.1737  1.1737  0.9975  0.9975  0.7945  0.7945  0.5472  0.5472  0.5532  0.5532
  0.5491  0.2167  0.2033  0.2033  0.1964  0.1964  0.1440  0.1440  0.0958  0.0057
  0.0041  0.0041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76360146
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.42872278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14656513
  PAW double counting   =     10800.93356377   -10825.80784523
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.08076246
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40918931 eV

  energy without entropy =     -237.40918931  energy(sigma->0) =     -237.40918931


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      1.9602: real time      1.9711
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     41.7580: real time     42.0629
 BZINTS: Fermi energy:   -5.462093;  120.000000 electrons
         Band energy:-0.159206E+04;  BLOECHL correction:   -0.017702
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      4.4945: real time      4.5208
    MIXING:  cpu time      0.2893: real time      0.2911
    --------------------------------------------
      LOOP:  cpu time     48.5168: real time     48.8607

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.3930189E-04  (-0.2697571E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4780306 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450325      0.000000     -0.686294 electrons x Angstroem
 Tr[quadrupol]     -1421.205216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181181 eV
 added-field ion interaction         16.498304 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15072E+00    rms(broyden)= 0.15072E+00
  rms(prec ) = 0.18345E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0481
  2.8302  2.1735  2.1735  2.5321  2.5321  1.7035  1.7735  1.7735  2.2181  2.2181
  2.0131  2.0131  1.6703  0.8673  0.8673  1.4299  0.9191  0.9191  1.0424  1.0424
  1.0281  1.0281  1.0547  1.0547  0.8053  0.8053  0.2464  0.2464  0.5896  0.5896
  0.5329  0.5209  0.5209  0.2117  0.2117  0.3086  0.3086  0.0828  0.0828  0.0952
  0.0141  0.0141  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76165597
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.44605307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14661022
  PAW double counting   =     10800.93158239   -10825.80588753
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.06146879
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40915001 eV

  energy without entropy =     -237.40915001  energy(sigma->0) =     -237.40915001


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      1.9579: real time      1.9694
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     34.3259: real time     34.5765
 BZINTS: Fermi energy:   -5.461518;  120.000000 electrons
         Band energy:-0.159199E+04;  BLOECHL correction:   -0.017893
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4743: real time      4.5146
    MIXING:  cpu time      0.3084: real time      0.3146
    --------------------------------------------
      LOOP:  cpu time     41.0811: real time     41.3897

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1602640E-02  (-0.8578475E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4764233 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451149      0.000000     -0.686685 electrons x Angstroem
 Tr[quadrupol]     -1421.286150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181387 eV
 added-field ion interaction         16.507687 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15877E+00    rms(broyden)= 0.15877E+00
  rms(prec ) = 0.19320E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0962
  3.5841  2.5996  2.3991  2.3991  2.1810  2.1810  1.6661  2.2867  2.2867  2.0267
  1.6645  1.6645  1.7218  1.7218  0.8734  0.8734  1.4788  1.4091  1.4091  1.2632
  0.6287  0.6287  0.9857  0.9857  0.8550  0.8550  0.4752  0.4752  0.6182  0.6182
  0.5700  0.5700  0.2866  0.2866  0.5316  0.4500  0.2656  0.0772  0.0772  0.0312
  0.0023  0.0378  0.0791  0.1513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77083197
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.52745596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14696409
  PAW double counting   =     10800.93519185   -10825.80954514
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.99115026
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41075265 eV

  energy without entropy =     -237.41075265  energy(sigma->0) =     -237.41075265


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      1.9623: real time      1.9739
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     34.5029: real time     34.7468
 BZINTS: Fermi energy:   -5.463809;  120.000000 electrons
         Band energy:-0.159230E+04;  BLOECHL correction:   -0.017749
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4890: real time      4.5152
    MIXING:  cpu time      0.2781: real time      0.2801
    --------------------------------------------
      LOOP:  cpu time     41.2465: real time     41.5302

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.4947717E-03  (-0.3577971E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4769242 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451536      0.000000     -0.686868 electrons x Angstroem
 Tr[quadrupol]     -1421.132029

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181484 eV
 added-field ion interaction         16.512086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15703E+00    rms(broyden)= 0.15703E+00
  rms(prec ) = 0.19097E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0495
  3.7226  1.8292  1.8292  2.3541  2.3541  1.5364  1.5811  1.5811  2.1520  1.9268
  1.9268  1.0376  1.0376  1.5493  1.5493  1.4217  0.6876  0.6876  1.0155  1.0155
  1.1693  0.3603  1.0668  0.8643  0.7927  0.7927  0.6721  0.6721  0.4186  0.4186
  0.4215  0.4215  0.3478  0.3478  0.2848  0.0555  0.0555  0.0081  0.0081  0.0053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77513510
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.22375337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14626227
  PAW double counting   =     10800.94677612   -10825.82111384
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.29797496
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41025787 eV

  energy without entropy =     -237.41025787  energy(sigma->0) =     -237.41025787


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      1.9682: real time      1.9790
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     46.0331: real time     46.3615
 BZINTS: Fermi energy:   -5.466057;  120.000000 electrons
         Band energy:-0.159284E+04;  BLOECHL correction:   -0.017510
       DOS:  cpu time      0.0093: real time      0.0094
    CHARGE:  cpu time      4.4985: real time      4.5324
    MIXING:  cpu time      0.2719: real time      0.2736
    --------------------------------------------
      LOOP:  cpu time     52.7870: real time     53.1617

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3158837E-04  (-0.1887347E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4775097 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450626      0.000000     -0.686437 electrons x Angstroem
 Tr[quadrupol]     -1420.587967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181256 eV
 added-field ion interaction         16.501732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15768E+00    rms(broyden)= 0.15768E+00
  rms(prec ) = 0.19091E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0450
  3.6715  1.9638  1.9638  2.3170  2.3170  1.6001  2.2992  1.5300  1.5300  1.9424
  1.7531  1.7531  1.4544  1.4544  1.0759  1.0759  0.6651  0.6651  0.7039  0.7039
  0.5330  1.1736  1.0564  0.8024  0.8024  0.7891  0.7891  0.8365  0.8365  0.5228
  0.5228  0.3177  0.3177  0.3390  0.3390  0.2841  0.0599  0.0599  0.0137  0.0038
  0.0063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76500877
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.66560488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14441353
  PAW double counting   =     10800.97454687   -10825.84883343
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.84423111
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41028946 eV

  energy without entropy =     -237.41028946  energy(sigma->0) =     -237.41028946


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      1.9630: real time      1.9765
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.5889: real time     43.9059
 BZINTS: Fermi energy:   -5.466916;  120.000000 electrons
         Band energy:-0.159307E+04;  BLOECHL correction:   -0.017609
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4897: real time      4.5191
    MIXING:  cpu time      0.2818: real time      0.2841
    --------------------------------------------
      LOOP:  cpu time     50.3379: real time     50.7002

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.2040851E-02  (-0.1700631E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4762665 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450971      0.000000     -0.686600 electrons x Angstroem
 Tr[quadrupol]     -1420.309164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181343 eV
 added-field ion interaction         16.505655 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16433E+00    rms(broyden)= 0.16433E+00
  rms(prec ) = 0.19874E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0653
  3.6803  1.8039  1.8039  2.3870  2.3870  1.4934  1.4934  1.3879  2.2435  2.2435
  1.3409  1.3409  2.0573  1.2569  1.2569  0.6467  0.6467  1.4265  1.3081  1.3081
  1.0027  1.0027  0.3826  1.1977  1.0100  1.0100  0.8677  0.6747  0.6747  0.6330
  0.6330  0.4829  0.2830  0.2830  0.3225  0.3225  0.2899  0.0626  0.0626  0.0226
  0.0022  0.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76884506
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.44962465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14395092
  PAW double counting   =     10801.03889197   -10825.91341872
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.06538569
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41233031 eV

  energy without entropy =     -237.41233031  energy(sigma->0) =     -237.41233031


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      1.9637: real time      1.9742
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     38.7203: real time     39.0334
 BZINTS: Fermi energy:   -5.468761;  120.000000 electrons
         Band energy:-0.159328E+04;  BLOECHL correction:   -0.017364
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4729: real time      4.5018
    MIXING:  cpu time      0.2933: real time      0.2951
    --------------------------------------------
      LOOP:  cpu time     45.4645: real time     45.8190

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1824048E-02  (-0.8832236E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4777598 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451202      0.000000     -0.686710 electrons x Angstroem
 Tr[quadrupol]     -1420.118647

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181401 eV
 added-field ion interaction         16.508289 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15712E+00    rms(broyden)= 0.15712E+00
  rms(prec ) = 0.19006E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0668
  2.0184  2.0184  2.9249  2.9249  1.8203  2.5475  2.5475  1.5944  1.5944  2.1562
  1.0930  1.9365  1.3077  1.3077  0.5456  0.8017  0.8017  1.4457  1.3281  1.3281
  1.2894  0.9876  0.9876  1.1089  0.4331  0.4331  0.6151  0.6151  0.8675  0.8163
  0.8163  0.7992  0.1056  0.0433  0.0433  0.0003  0.0180  0.0935  0.3238  0.3238
  0.2298  0.4391  0.4391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77142093
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.23357032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14354126
  PAW double counting   =     10801.09214073   -10825.96676503
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.28168463
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41050627 eV

  energy without entropy =     -237.41050627  energy(sigma->0) =     -237.41050627


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      1.9700: real time      1.9806
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     39.3529: real time     39.6323
 BZINTS: Fermi energy:   -5.468759;  120.000000 electrons
         Band energy:-0.159327E+04;  BLOECHL correction:   -0.017394
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4937: real time      4.5261
    MIXING:  cpu time      0.3027: real time      0.3051
    --------------------------------------------
      LOOP:  cpu time     46.1339: real time     46.4588

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1249871E-04  (-0.1534173E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4777023 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451126      0.000000     -0.686674 electrons x Angstroem
 Tr[quadrupol]     -1420.078336

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181382 eV
 added-field ion interaction         16.507424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15751E+00    rms(broyden)= 0.15751E+00
  rms(prec ) = 0.19050E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0732
  3.2723  2.6973  2.6973  2.0002  2.0002  2.6295  1.7223  1.7139  1.7139  1.2735
  2.1664  1.9369  1.1990  1.1990  1.4426  1.4426  1.1298  1.1298  1.1701  1.1701
  0.5532  0.5532  1.1176  0.3335  0.8871  0.8871  0.7093  0.7093  0.8764  0.7998
  0.6362  0.6362  0.4025  0.4025  0.3733  0.3733  0.4084  0.4084  0.2930  0.0672
  0.0672  0.0023  0.0076  0.0076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77057546
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.24348693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14343886
  PAW double counting   =     10801.10354447   -10825.97819976
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.27080168
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41051876 eV

  energy without entropy =     -237.41051876  energy(sigma->0) =     -237.41051876


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      1.9598: real time      1.9748
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.4453: real time     41.7892
 BZINTS: Fermi energy:   -5.468195;  120.000000 electrons
         Band energy:-0.159335E+04;  BLOECHL correction:   -0.017083
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4837: real time      4.5092
    MIXING:  cpu time      0.2851: real time      0.2867
    --------------------------------------------
      LOOP:  cpu time     48.1880: real time     48.5741

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.9358272E-03  (-0.4116810E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4784313 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451700      0.000000     -0.686945 electrons x Angstroem
 Tr[quadrupol]     -1420.252516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181525 eV
 added-field ion interaction         16.513950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15338E+00    rms(broyden)= 0.15338E+00
  rms(prec ) = 0.18568E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0806
  3.2429  2.3039  2.3039  1.8872  2.3566  2.3566  2.4057  2.2984  1.9366  1.9366
  1.1083  1.8647  0.7565  0.9761  0.9761  1.4201  1.1645  1.1645  1.0378  0.6934
  0.6934  0.9107  0.9107  0.7881  0.7881  0.6914  0.6914  0.6940  0.6940  0.4075
  0.4075  0.3696  0.3696  0.3217  0.1092  0.0707  0.0707  0.0292  0.0079  0.0079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77695818
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.17441793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14451194
  PAW double counting   =     10801.04603635   -10825.92053159
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.34655071
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40958294 eV

  energy without entropy =     -237.40958294  energy(sigma->0) =     -237.40958294


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      1.9695: real time      1.9802
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.3661: real time     45.7292
 BZINTS: Fermi energy:   -5.475430;  120.000000 electrons
         Band energy:-0.159402E+04;  BLOECHL correction:   -0.017430
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4971: real time      4.5241
    MIXING:  cpu time      0.2722: real time      0.2736
    --------------------------------------------
      LOOP:  cpu time     52.1193: real time     52.5216

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.3156111E-03  (-0.4721164E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4785886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454661      0.000000     -0.688347 electrons x Angstroem
 Tr[quadrupol]     -1419.653583

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182266 eV
 added-field ion interaction         16.547637 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15325E+00    rms(broyden)= 0.15325E+00
  rms(prec ) = 0.18519E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1009
  3.0954  2.2915  2.2915  2.7836  2.7836  1.6463  2.2219  2.2219  2.1407  2.1407
  1.0974  1.0502  1.0502  1.6878  0.7864  1.4172  1.2127  1.2127  1.0451  1.0451
  0.9222  0.9222  0.8279  0.8279  0.9620  0.7321  0.7321  0.6725  0.6725  0.4717
  0.3353  0.3353  0.4258  0.4258  0.3171  0.1255  0.0796  0.0796  0.0284  0.0116
  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80990344
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.53051524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14199321
  PAW double counting   =     10800.90809740   -10825.78194145
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.02121548
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40926733 eV

  energy without entropy =     -237.40926733  energy(sigma->0) =     -237.40926733


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      1.9721: real time      1.9841
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.8552: real time     51.2190
 BZINTS: Fermi energy:   -5.477288;  120.000000 electrons
         Band energy:-0.159417E+04;  BLOECHL correction:   -0.017901
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4871: real time      4.5153
    MIXING:  cpu time      0.2852: real time      0.2866
    --------------------------------------------
      LOOP:  cpu time     57.6139: real time     58.0193

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2054152E-02  (-0.1168074E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4766836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454958      0.000000     -0.688487 electrons x Angstroem
 Tr[quadrupol]     -1419.469889

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182341 eV
 added-field ion interaction         16.551008 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16140E+00    rms(broyden)= 0.16140E+00
  rms(prec ) = 0.19508E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0903
  2.5202  2.5202  3.0546  2.3810  2.3810  2.4464  2.4464  1.3394  2.1813  0.9994
  0.9994  0.9094  0.9094  1.8411  1.8411  1.3643  1.3643  1.4751  1.1581  1.1581
  1.0962  0.8063  0.8063  0.8985  0.8985  0.7978  0.7978  0.7729  0.2855  0.2855
  0.4815  0.4815  0.5511  0.5511  0.4652  0.2038  0.0802  0.0802  0.0909  0.0385
  0.0304  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81320005
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.39037641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14111575
  PAW double counting   =     10800.80080183   -10825.67414178
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.16633172
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41132148 eV

  energy without entropy =     -237.41132148  energy(sigma->0) =     -237.41132148


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      1.9738: real time      1.9849
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.1089: real time     45.4262
 BZINTS: Fermi energy:   -5.475684;  120.000000 electrons
         Band energy:-0.159413E+04;  BLOECHL correction:   -0.018018
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      4.4831: real time      4.5143
    MIXING:  cpu time      0.2935: real time      0.2952
    --------------------------------------------
      LOOP:  cpu time     51.8733: real time     52.2347

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.5792043E-02  (-0.7177535E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4612842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457489      0.000000     -0.689684 electrons x Angstroem
 Tr[quadrupol]     -1419.593388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182975 eV
 added-field ion interaction         16.579798 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22337E+00    rms(broyden)= 0.22337E+00
  rms(prec ) = 0.27501E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1058
  2.5840  2.5840  2.7228  2.7228  2.8567  1.5473  2.4148  2.4148  1.3110  1.3110
  2.0833  2.0205  2.0205  1.2033  1.2033  0.6976  0.6976  1.2545  1.2545  1.1818
  1.1818  0.8670  0.8670  0.2382  0.2382  0.7289  0.7289  0.0418  0.0418  0.0296
  0.0012  0.0411  0.1413  0.8007  0.8007  0.7754  0.7754  0.7495  0.4301  0.4301
  0.4478  0.5542  0.5542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84135533
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.46221865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14127165
  PAW double counting   =     10800.86049310   -10825.73389202
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.12853374
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41711352 eV

  energy without entropy =     -237.41711352  energy(sigma->0) =     -237.41711352


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      1.9698: real time      1.9826
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.8936: real time     41.1879
 BZINTS: Fermi energy:   -5.477847;  120.000000 electrons
         Band energy:-0.159416E+04;  BLOECHL correction:   -0.018200
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      4.4955: real time      4.5227
    MIXING:  cpu time      0.3050: real time      0.3065
    --------------------------------------------
      LOOP:  cpu time     47.6784: real time     48.0143

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.1735541E-02  (-0.8448152E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4671316 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457665      0.000000     -0.689768 electrons x Angstroem
 Tr[quadrupol]     -1419.557008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183020 eV
 added-field ion interaction         16.581807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20418E+00    rms(broyden)= 0.20418E+00
  rms(prec ) = 0.24890E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1140
  3.1481  3.1481  2.5216  2.5216  2.8907  1.6971  1.6971  2.2105  2.2105  2.0647
  1.9770  1.9770  0.9172  1.8224  1.1865  1.1865  0.6453  0.6453  1.1600  1.1600
  1.1704  0.2511  0.2511  1.0437  1.0437  0.8223  0.8223  0.8121  0.8121  0.0429
  0.0429  0.0182  0.0012  0.0445  0.1397  0.2139  0.4035  0.4035  0.7439  0.7439
  0.7577  0.5904  0.5274  0.5274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84331994
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.43251587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14066896
  PAW double counting   =     10800.82522735   -10825.69869261
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.15779656
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41537798 eV

  energy without entropy =     -237.41537798  energy(sigma->0) =     -237.41537798


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      1.9924: real time      2.0036
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.3123: real time     46.6430
 BZINTS: Fermi energy:   -5.471375;  120.000000 electrons
         Band energy:-0.159272E+04;  BLOECHL correction:   -0.018322
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      4.4955: real time      4.5223
    MIXING:  cpu time      0.2820: real time      0.2841
    --------------------------------------------
      LOOP:  cpu time     53.0957: real time     53.4664

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1020385E-01  (-0.2806313E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4626091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454392      0.000000     -0.688219 electrons x Angstroem
 Tr[quadrupol]     -1420.085508

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182199 eV
 added-field ion interaction         16.544577 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22013E+00    rms(broyden)= 0.22013E+00
  rms(prec ) = 0.27212E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0528
  2.2776  2.2776  2.4649  2.4649  2.5073  2.5073  1.3047  1.3047  2.1733  2.1733
  2.1157  1.7264  1.7264  0.7929  0.7929  1.0741  1.0741  0.9793  0.9793  1.0402
  1.0402  0.3491  0.3491  0.9671  0.8004  0.8004  0.7198  0.7198  0.5557  0.5557
  0.2285  0.2285  0.3825  0.2986  0.1568  0.0711  0.0569  0.0569  0.0178  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80691071
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.84494960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14314558
  PAW double counting   =     10800.89040019   -10825.76397934
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.72152016
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42558183 eV

  energy without entropy =     -237.42558183  energy(sigma->0) =     -237.42558183


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      1.9668: real time      1.9777
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.0193: real time     44.5640
 BZINTS: Fermi energy:   -5.474319;  120.000000 electrons
         Band energy:-0.159323E+04;  BLOECHL correction:   -0.018430
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      4.4565: real time      4.5093
    MIXING:  cpu time      0.2741: real time      0.2754
    --------------------------------------------
      LOOP:  cpu time     50.7306: real time     51.3404

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.4610739E-02  (-0.2645897E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4610526 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457186      0.000000     -0.689541 electrons x Angstroem
 Tr[quadrupol]     -1420.010691

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182899 eV
 added-field ion interaction         16.576355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22233E+00    rms(broyden)= 0.22233E+00
  rms(prec ) = 0.27460E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0018
  2.2958  2.2958  2.4709  2.4709  1.4114  1.5423  1.5423  2.0708  2.0708  2.2105
  1.8213  1.7085  0.6354  0.6354  0.7908  0.7908  0.7418  0.7418  1.1877  1.1877
  1.0032  1.0032  1.0071  1.0071  0.9880  0.7540  0.7540  0.7950  0.7424  0.5188
  0.5188  0.2207  0.2207  0.3729  0.2610  0.1394  0.0495  0.0403  0.0403  0.0145
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83798841
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.36082539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14216267
  PAW double counting   =     10801.01228310   -10825.88586791
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.23112277
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42097109 eV

  energy without entropy =     -237.42097109  energy(sigma->0) =     -237.42097109


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      1.9690: real time      1.9796
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     41.4523: real time     41.7692
 BZINTS: Fermi energy:   -5.475209;  120.000000 electrons
         Band energy:-0.159334E+04;  BLOECHL correction:   -0.018209
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4908: real time      4.5182
    MIXING:  cpu time      0.2811: real time      0.2830
    --------------------------------------------
      LOOP:  cpu time     48.2074: real time     48.5644

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.2825746E-02  (-0.1330368E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4583340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458065      0.000000     -0.689957 electrons x Angstroem
 Tr[quadrupol]     -1419.950859

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183120 eV
 added-field ion interaction         16.586354 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23602E+00    rms(broyden)= 0.23602E+00
  rms(prec ) = 0.29158E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0292
  1.8590  1.8590  2.1185  2.1185  2.4967  2.4967  2.0771  2.0771  2.2413  1.4048
  1.4048  1.0225  1.8319  1.8319  0.8737  0.8737  1.2637  1.2637  1.1689  1.1689
  0.9107  0.9107  0.5628  0.5628  1.0208  0.8562  0.7819  0.7819  0.7500  0.1922
  0.1922  0.5787  0.4379  0.4379  0.2468  0.2468  0.0942  0.0942  0.0822  0.0248
  0.0025  0.0063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84776608
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.25954160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14151262
  PAW double counting   =     10801.00124761   -10825.87485980
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.34433255
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42379683 eV

  energy without entropy =     -237.42379683  energy(sigma->0) =     -237.42379683


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      1.9657: real time      1.9771
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.9002: real time     44.2128
 BZINTS: Fermi energy:   -5.470852;  120.000000 electrons
         Band energy:-0.159265E+04;  BLOECHL correction:   -0.018055
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      4.4710: real time      4.5107
    MIXING:  cpu time      0.2934: real time      0.2951
    --------------------------------------------
      LOOP:  cpu time     50.6442: real time     51.0096

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1987084E-02  (-0.1298223E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4582212 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457021      0.000000     -0.689463 electrons x Angstroem
 Tr[quadrupol]     -1420.345996

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182858 eV
 added-field ion interaction         16.574479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23579E+00    rms(broyden)= 0.23579E+00
  rms(prec ) = 0.29180E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0462
  2.2794  2.2794  1.8427  1.8427  2.4918  2.4918  2.4724  2.2392  2.2392  1.8663
  1.8663  1.8650  0.9766  1.6681  0.8330  0.8330  1.1972  1.1972  1.2359  1.1324
  1.1324  1.0212  0.4760  0.4760  0.7466  0.7466  0.8156  0.8156  0.6409  0.6409
  0.4936  0.4936  0.3796  0.3796  0.1456  0.1456  0.2283  0.1167  0.1002  0.1002
  0.0316  0.0111  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83615379
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.94252859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14425561
  PAW double counting   =     10801.03058367   -10825.90435647
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.65430273
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42578392 eV

  energy without entropy =     -237.42578392  energy(sigma->0) =     -237.42578392


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      1.9584: real time      1.9713
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.1947: real time     44.5095
 BZINTS: Fermi energy:   -5.465830;  120.000000 electrons
         Band energy:-0.159220E+04;  BLOECHL correction:   -0.017551
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4942: real time      4.5198
    MIXING:  cpu time      0.2974: real time      0.2988
    --------------------------------------------
      LOOP:  cpu time     50.9588: real time     51.3137

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3483002E-02  (-0.1259436E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4561152 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.459662      0.000000     -0.690713 electrons x Angstroem
 Tr[quadrupol]     -1420.757125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183522 eV
 added-field ion interaction         16.604522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24752E+00    rms(broyden)= 0.24752E+00
  rms(prec ) = 0.30568E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0664
  2.5040  2.5040  2.6433  2.6433  1.7163  1.7163  1.8581  1.8581  2.4608  2.0195
  2.0195  0.9772  1.0072  1.0072  1.7979  1.7979  1.3214  1.3214  0.4102  0.4102
  1.2694  1.1401  1.1401  0.8064  0.8064  0.7395  0.7395  0.8773  0.8621  0.6222
  0.6222  0.7039  0.5559  0.5559  0.5724  0.2725  0.2725  0.1224  0.1039  0.0644
  0.0233  0.0282  0.0282  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.86553329
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.43075924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14669249
  PAW double counting   =     10801.01969558   -10825.89340666
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.20143318
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42926692 eV

  energy without entropy =     -237.42926692  energy(sigma->0) =     -237.42926692


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      1.9570: real time      1.9685
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     45.7206: real time     46.0644
 BZINTS: Fermi energy:   -5.465895;  120.000000 electrons
         Band energy:-0.159219E+04;  BLOECHL correction:   -0.017583
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4875: real time      4.5185
    MIXING:  cpu time      0.2838: real time      0.2857
    --------------------------------------------
      LOOP:  cpu time     52.4636: real time     52.8518

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.6578473E-03  (-0.2864370E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4564373 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.459523      0.000000     -0.690647 electrons x Angstroem
 Tr[quadrupol]     -1420.760207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183487 eV
 added-field ion interaction         16.602941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24580E+00    rms(broyden)= 0.24580E+00
  rms(prec ) = 0.30367E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0361
  2.9462  2.9462  3.0140  3.0140  1.7764  1.7764  1.5286  1.5286  2.1001  1.7695
  1.7695  0.8379  1.5413  1.5413  1.2848  1.2848  0.6420  0.6420  0.9282  0.9282
  0.9028  0.9028  0.8147  0.2766  0.7004  0.6060  0.6060  0.5122  0.5122  0.3809
  0.3809  0.2365  0.2365  0.3290  0.0887  0.0887  0.0249  0.0249  0.0182  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.86398744
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.43863481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14670971
  PAW double counting   =     10801.02387398   -10825.89760253
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.19135366
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42860907 eV

  energy without entropy =     -237.42860907  energy(sigma->0) =     -237.42860907


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time      1.9540: real time      1.9647
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     41.1898: real time     41.4870
 BZINTS: Fermi energy:   -5.459937;  120.000000 electrons
         Band energy:-0.159147E+04;  BLOECHL correction:   -0.017858
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      4.4966: real time      4.5231
    MIXING:  cpu time      0.2716: real time      0.2730
    --------------------------------------------
      LOOP:  cpu time     47.9260: real time     48.2619

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.1508511E-02  (-0.2207001E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4568450 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456535      0.000000     -0.689233 electrons x Angstroem
 Tr[quadrupol]     -1421.017280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182736 eV
 added-field ion interaction         16.568950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24539E+00    rms(broyden)= 0.24539E+00
  rms(prec ) = 0.30267E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0512
  3.4708  3.4708  2.1063  2.9707  2.8609  2.0877  1.2662  1.2662  1.7620  1.7620
  1.0237  0.9304  0.9304  1.5297  1.5297  0.8838  0.8838  1.1591  1.1591  1.1603
  1.1603  1.0028  0.8183  0.8183  0.5167  0.5167  0.7638  0.5981  0.5981  0.5103
  0.5103  0.3208  0.1747  0.1747  0.1869  0.0580  0.0580  0.0607  0.0319  0.0054
  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83074648
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.12981150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14832513
  PAW double counting   =     10800.99353427   -10825.86725778
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.46704795
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42710056 eV

  energy without entropy =     -237.42710056  energy(sigma->0) =     -237.42710056


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time      1.9583: real time      1.9690
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.9660: real time     44.2933
 BZINTS: Fermi energy:   -5.470045;  120.000000 electrons
         Band energy:-0.159316E+04;  BLOECHL correction:   -0.017483
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4896: real time      4.5161
    MIXING:  cpu time      0.2848: real time      0.2862
    --------------------------------------------
      LOOP:  cpu time     50.7131: real time     51.0790

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2789968E-02  (-0.3831658E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4570955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460796      0.000000     -0.691249 electrons x Angstroem
 Tr[quadrupol]     -1420.226805

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183807 eV
 added-field ion interaction         16.617421 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24515E+00    rms(broyden)= 0.24515E+00
  rms(prec ) = 0.30180E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0883
  3.8312  3.8312  2.6341  2.9919  2.9919  1.3844  1.3844  2.0764  1.0298  1.6672
  1.6672  1.7336  1.7336  0.8580  0.8580  0.6846  0.6846  1.2790  1.2790  1.0798
  1.0798  1.1727  0.8960  0.8960  0.9077  0.5145  0.5145  0.2672  0.5832  0.5832
  0.6027  0.5211  0.4187  0.4187  0.1880  0.1628  0.1628  0.0712  0.0262  0.0262
  0.0162  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87814740
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.47615723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14481729
  PAW double counting   =     10800.91804199   -10825.79167212
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.16189872
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42431059 eV

  energy without entropy =     -237.42431059  energy(sigma->0) =     -237.42431059


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time      1.9713: real time      1.9820
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.4945: real time     47.8715
 BZINTS: Fermi energy:   -5.472031;  120.000000 electrons
         Band energy:-0.159329E+04;  BLOECHL correction:   -0.017399
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4853: real time      4.5161
    MIXING:  cpu time      0.2915: real time      0.2938
    --------------------------------------------
      LOOP:  cpu time     54.2572: real time     54.6781

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2099074E-02  (-0.7696080E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4572218 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457645      0.000000     -0.689759 electrons x Angstroem
 Tr[quadrupol]     -1419.492915

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183015 eV
 added-field ion interaction         16.581580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24134E+00    rms(broyden)= 0.24134E+00
  rms(prec ) = 0.29823E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0695
  3.1623  3.1623  2.1455  2.1455  3.0392  2.7857  1.6287  1.6287  1.1019  2.0737
  1.7616  1.7616  1.7773  1.7773  0.8545  0.8545  0.5801  1.2196  1.2196  0.9287
  0.9287  1.1349  1.1349  0.3368  0.3368  0.8020  0.8020  0.7024  0.7024  0.4299
  0.4299  0.5706  0.5706  0.4682  0.4682  0.2244  0.0964  0.0750  0.0750  0.0244
  0.0001  0.0128  0.0548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84309840
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.31678838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14271546
  PAW double counting   =     10800.88203145   -10825.75666439
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.28521301
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42640967 eV

  energy without entropy =     -237.42640967  energy(sigma->0) =     -237.42640967


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time      1.9699: real time      1.9810
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.0598: real time     46.4045
 BZINTS: Fermi energy:   -5.471039;  120.000000 electrons
         Band energy:-0.159320E+04;  BLOECHL correction:   -0.017175
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4883: real time      4.5248
    MIXING:  cpu time      0.3054: real time      0.3073
    --------------------------------------------
      LOOP:  cpu time     52.8379: real time     53.2322

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1679656E-02  (-0.3392324E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4567048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458145      0.000000     -0.689995 electrons x Angstroem
 Tr[quadrupol]     -1419.643031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183140 eV
 added-field ion interaction         16.587271 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24458E+00    rms(broyden)= 0.24458E+00
  rms(prec ) = 0.30196E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0602
  2.3763  2.3763  2.9670  2.9670  3.0402  2.7846  1.7215  1.7215  2.0318  1.7504
  1.7504  1.7977  1.7977  0.7975  0.7975  0.7263  0.6474  1.2302  1.2302  0.9521
  0.9521  1.1115  1.1115  0.3962  0.3962  0.5534  0.5534  0.8431  0.8431  0.6757
  0.6757  0.5913  0.5913  0.4487  0.3860  0.3860  0.2495  0.1388  0.1388  0.0650
  0.0321  0.0321  0.0001  0.0157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84866341
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.40644191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14300179
  PAW double counting   =     10800.94330344   -10825.81784810
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.20317875
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42808932 eV

  energy without entropy =     -237.42808932  energy(sigma->0) =     -237.42808932


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time      1.9729: real time      1.9854
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     39.6523: real time     39.9630
 BZINTS: Fermi energy:   -5.470362;  120.000000 electrons
         Band energy:-0.159315E+04;  BLOECHL correction:   -0.016929
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4862: real time      4.5153
    MIXING:  cpu time      0.2792: real time      0.2813
    --------------------------------------------
      LOOP:  cpu time     46.4051: real time     46.7595

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.2454967E-02  (-0.1077709E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4559973 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458631      0.000000     -0.690225 electrons x Angstroem
 Tr[quadrupol]     -1419.741737

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183262 eV
 added-field ion interaction         16.592790 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24796E+00    rms(broyden)= 0.24796E+00
  rms(prec ) = 0.30605E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0069
  3.5282  2.5505  2.6916  2.6916  2.4284  1.5383  2.0715  1.5749  1.5749  1.0186
  1.0186  1.4850  1.4850  1.5338  1.5338  0.6763  0.6763  1.0775  0.9328  0.9328
  0.8456  0.8456  0.6625  0.6625  0.7439  0.4119  0.4119  0.2872  0.5079  0.5079
  0.3244  0.3244  0.1862  0.1862  0.1693  0.0403  0.0403  0.0191  0.0005  0.0779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85405992
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.46386365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14301227
  PAW double counting   =     10800.97075345   -10825.84530139
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.15361569
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.43054429 eV

  energy without entropy =     -237.43054429  energy(sigma->0) =     -237.43054429


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time      1.9682: real time      1.9818
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     42.6952: real time     43.0307
 BZINTS: Fermi energy:   -5.472068;  120.000000 electrons
         Band energy:-0.159286E+04;  BLOECHL correction:   -0.018175
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      4.4780: real time      4.5080
    MIXING:  cpu time      0.2725: real time      0.2746
    --------------------------------------------
      LOOP:  cpu time     49.4288: real time     49.8100

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1222295E-01  (-0.3787097E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4609985 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455973      0.000000     -0.688967 electrons x Angstroem
 Tr[quadrupol]     -1419.915851

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182595 eV
 added-field ion interaction         16.562563 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21772E+00    rms(broyden)= 0.21772E+00
  rms(prec ) = 0.27149E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0317
  3.0209  3.6262  2.6489  2.6489  1.5501  1.5501  2.5294  1.6886  1.6886  2.0723
  1.0181  1.0181  1.3431  1.3431  1.4248  1.4248  1.2810  1.2810  0.4005  0.4005
  0.3164  0.9083  0.9083  0.6221  0.6221  0.5024  0.5024  0.6567  0.6567  0.7216
  0.5332  0.5332  0.1513  0.1513  0.2290  0.1736  0.0570  0.0536  0.0212  0.0199
  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82450061
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.71253985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14385604
  PAW double counting   =     10800.93520257   -10825.80985868
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.86389284
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41832134 eV

  energy without entropy =     -237.41832134  energy(sigma->0) =     -237.41832134


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time      1.9661: real time      1.9782
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.6307: real time     50.0018
 BZINTS: Fermi energy:   -5.474502;  120.000000 electrons
         Band energy:-0.159291E+04;  BLOECHL correction:   -0.016916
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4936: real time      4.5258
    MIXING:  cpu time      0.2814: real time      0.2831
    --------------------------------------------
      LOOP:  cpu time     56.3864: real time     56.8034

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1357871E-01  (-0.2860044E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4856718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451704      0.000000     -0.686947 electrons x Angstroem
 Tr[quadrupol]     -1419.738598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181526 eV
 added-field ion interaction         16.513990 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10569E+00    rms(broyden)= 0.10569E+00
  rms(prec ) = 0.13167E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0494
  3.5605  2.6788  2.8065  2.8065  1.7714  1.7714  2.2191  2.2191  2.0684  1.7248
  1.7248  1.1844  1.1844  1.6204  1.3245  1.3245  0.8500  0.8500  1.0070  1.0070
  0.9639  0.9639  0.7929  0.7929  0.4277  0.4277  0.3538  0.4316  0.4316  0.5607
  0.4770  0.4770  0.3523  0.2887  0.1815  0.1435  0.1435  0.0462  0.0462  0.0349
  0.0349  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77699673
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.60875530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14419073
  PAW double counting   =     10800.90059748   -10825.77539719
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.90678590
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40474263 eV

  energy without entropy =     -237.40474263  energy(sigma->0) =     -237.40474263


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time      1.9706: real time      1.9838
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     44.5076: real time     44.8542
 BZINTS: Fermi energy:   -5.488595;  120.000000 electrons
         Band energy:-0.159476E+04;  BLOECHL correction:   -0.017370
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4531: real time      4.4869
    MIXING:  cpu time      0.2937: real time      0.2954
    --------------------------------------------
      LOOP:  cpu time     51.2395: real time     51.6347

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.9594355E-03  (-0.1548348E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4862253 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456873      0.000000     -0.689393 electrons x Angstroem
 Tr[quadrupol]     -1418.431078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182821 eV
 added-field ion interaction         16.572793 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10501E+00    rms(broyden)= 0.10501E+00
  rms(prec ) = 0.12981E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0532
  3.5508  2.5616  2.8715  2.8715  2.3352  2.3352  1.7050  1.7050  1.8383  1.8383
  2.0366  1.0697  1.0697  1.6921  1.3488  1.3488  0.9246  0.9246  1.0189  1.0189
  0.6717  0.6717  0.8134  0.8134  0.8360  0.8360  0.3722  0.3722  0.4295  0.4295
  0.5883  0.4736  0.4736  0.3366  0.3366  0.3005  0.3005  0.0515  0.0366  0.0366
  0.0204  0.0204  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83450467
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.81140753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14054301
  PAW double counting   =     10800.84463688   -10825.71943830
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.75703272
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40378320 eV

  energy without entropy =     -237.40378320  energy(sigma->0) =     -237.40378320


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time      1.9704: real time      1.9825
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.4084: real time     45.7436
 BZINTS: Fermi energy:   -5.487487;  120.000000 electrons
         Band energy:-0.159461E+04;  BLOECHL correction:   -0.017299
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4597: real time      4.4885
    MIXING:  cpu time      0.3017: real time      0.3035
    --------------------------------------------
      LOOP:  cpu time     52.1543: real time     52.5321

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.3019553E-03  (-0.3444637E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4865552 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456174      0.000000     -0.689062 electrons x Angstroem
 Tr[quadrupol]     -1418.532731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182646 eV
 added-field ion interaction         16.564842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10322E+00    rms(broyden)= 0.10322E+00
  rms(prec ) = 0.12769E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0408
  3.5597  2.5881  2.8867  2.8867  2.3172  2.3172  1.7177  1.7177  1.8499  1.8499
  2.0918  1.8315  1.0191  1.0191  1.3489  1.3489  0.9155  0.9155  1.0252  1.0252
  0.4900  0.4900  0.6224  0.6224  0.8716  0.8716  0.3342  0.8271  0.2896  0.2896
  0.7339  0.4240  0.4240  0.6076  0.4796  0.4796  0.3117  0.2090  0.0921  0.0351
  0.0351  0.0188  0.0003  0.0043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82672942
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.94562288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14069169
  PAW double counting   =     10800.87151917   -10825.74632357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.61488587
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40348124 eV

  energy without entropy =     -237.40348124  energy(sigma->0) =     -237.40348124


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time      1.9729: real time      1.9843
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     38.1785: real time     38.4530
 BZINTS: Fermi energy:   -5.486997;  120.000000 electrons
         Band energy:-0.159456E+04;  BLOECHL correction:   -0.017366
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4503: real time      4.4760
    MIXING:  cpu time      0.2823: real time      0.2845
    --------------------------------------------
      LOOP:  cpu time     44.8979: real time     45.2118

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1972025E-03  (-0.6621135E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4864137 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455909      0.000000     -0.688937 electrons x Angstroem
 Tr[quadrupol]     -1418.541226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182579 eV
 added-field ion interaction         16.561824 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10416E+00    rms(broyden)= 0.10416E+00
  rms(prec ) = 0.12874E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0412
  2.9597  3.8184  2.7407  2.7407  1.3252  1.3252  1.1646  1.1646  2.0806  0.9052
  1.7697  1.7697  1.7187  1.7187  1.4271  1.3020  1.3020  1.0937  0.7794  0.7794
  0.4760  0.4760  0.8251  0.8251  0.7922  0.7922  0.7923  0.5031  0.5031  0.4324
  0.4324  0.2222  0.1455  0.2179  0.1213  0.1213  0.0391  0.0391  0.0007  0.0057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82377812
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.99694414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14084724
  PAW double counting   =     10800.88070686   -10825.75555983
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.56091749
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40367845 eV

  energy without entropy =     -237.40367845  energy(sigma->0) =     -237.40367845


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time      1.9704: real time      1.9824
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     42.6847: real time     43.0021
 BZINTS: Fermi energy:   -5.482656;  120.000000 electrons
         Band energy:-0.159405E+04;  BLOECHL correction:   -0.017244
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4699: real time      4.4953
    MIXING:  cpu time      0.2726: real time      0.2739
    --------------------------------------------
      LOOP:  cpu time     49.4123: real time     49.7684

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.5285842E-03  (-0.6182694E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4871229 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452456      0.000000     -0.687303 electrons x Angstroem
 Tr[quadrupol]     -1419.000861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181714 eV
 added-field ion interaction         16.522545 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10004E+00    rms(broyden)= 0.10004E+00
  rms(prec ) = 0.12391E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0788
  3.8804  2.8945  3.0396  3.0396  1.5781  1.5781  2.1019  2.1019  1.2041  2.0782
  1.8035  1.8035  1.7722  1.3916  1.2926  1.2926  0.6248  0.6248  1.1135  0.8675
  0.8675  0.5773  0.5773  0.7510  0.7510  0.2438  0.8064  0.6562  0.6562  0.5041
  0.5041  0.3202  0.3202  0.1898  0.1898  0.0894  0.0894  0.0399  0.0090  0.0016
  0.0040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78536424
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.46541802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14131313
  PAW double counting   =     10800.99982167   -10825.87458867
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.05405301
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40314986 eV

  energy without entropy =     -237.40314986  energy(sigma->0) =     -237.40314986


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time      1.9695: real time      1.9802
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.5286: real time     44.8540
 BZINTS: Fermi energy:   -5.485368;  120.000000 electrons
         Band energy:-0.159433E+04;  BLOECHL correction:   -0.017080
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4619: real time      4.4887
    MIXING:  cpu time      0.2812: real time      0.2826
    --------------------------------------------
      LOOP:  cpu time     51.2557: real time     51.6201

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.8662942E-03  (-0.2005643E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4877652 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.453033      0.000000     -0.687576 electrons x Angstroem
 Tr[quadrupol]     -1418.853932

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181858 eV
 added-field ion interaction         16.529109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96060E-01    rms(broyden)= 0.96060E-01
  rms(prec ) = 0.11929E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0842
  2.7243  3.6325  2.8350  2.8350  2.6188  1.5788  1.5788  2.0944  2.0944  2.1175
  1.0287  1.6565  1.6565  0.8569  0.8569  1.4793  1.2858  1.2858  1.0381  1.0381
  1.1343  0.7753  0.7753  0.6445  0.6445  0.7875  0.7875  0.2473  0.5703  0.5703
  0.1503  0.4859  0.4859  0.3358  0.3358  0.1548  0.1548  0.1330  0.0407  0.0220
  0.0000  0.0072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.79178346
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.19003808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14065569
  PAW double counting   =     10801.00000510   -10825.87466913
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.33443141
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40228357 eV

  energy without entropy =     -237.40228357  energy(sigma->0) =     -237.40228357


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time      1.9756: real time      1.9861
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     38.7744: real time     39.0430
 BZINTS: Fermi energy:   -5.485833;  120.000000 electrons
         Band energy:-0.159439E+04;  BLOECHL correction:   -0.017079
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4676: real time      4.4940
    MIXING:  cpu time      0.2880: real time      0.2895
    --------------------------------------------
      LOOP:  cpu time     45.5198: real time     45.8268

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.3271728E-04  (-0.1531251E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4877348 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.453244      0.000000     -0.687676 electrons x Angstroem
 Tr[quadrupol]     -1418.810679

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181911 eV
 added-field ion interaction         16.531517 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96126E-01    rms(broyden)= 0.96126E-01
  rms(prec ) = 0.11939E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0921
  2.8279  3.2976  3.2976  2.6863  2.6863  1.6508  1.6508  2.1338  2.1338  2.1131
  1.0832  1.6119  1.6119  0.7943  0.7943  1.4107  1.4107  1.2313  1.2313  1.2042
  1.2042  0.9124  0.9124  0.2795  0.6419  0.6419  0.8168  0.8168  0.5056  0.5056
  0.5748  0.5748  0.5213  0.2739  0.2739  0.1847  0.1847  0.1292  0.0516  0.0516
  0.0323  0.0069  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.79413796
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.14146492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14057367
  PAW double counting   =     10800.99940711   -10825.87406282
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.38525265
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40225085 eV

  energy without entropy =     -237.40225085  energy(sigma->0) =     -237.40225085


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time      1.9728: real time      1.9845
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     36.3450: real time     36.6272
 BZINTS: Fermi energy:   -5.484131;  120.000000 electrons
         Band energy:-0.159421E+04;  BLOECHL correction:   -0.013779
       DOS:  cpu time      0.0092: real time      0.0093
    CHARGE:  cpu time      4.4709: real time      4.4989
    MIXING:  cpu time      0.3026: real time      0.3042
    --------------------------------------------
      LOOP:  cpu time     43.1062: real time     43.4298

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.3223100E-02  (-0.1410883E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4879324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452397      0.000000     -0.687275 electrons x Angstroem
 Tr[quadrupol]     -1418.923122

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181699 eV
 added-field ion interaction         16.521882 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96081E-01    rms(broyden)= 0.96081E-01
  rms(prec ) = 0.11901E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1299
  3.0118  3.4037  3.3485  2.5263  2.5263  1.9038  1.9038  2.1611  2.1611  1.3074
  1.3074  2.0708  1.8179  1.8179  1.5097  1.5097  1.2892  1.2892  1.1291  1.1291
  1.1024  1.1024  0.5274  0.5274  0.6855  0.6855  0.2739  0.2739  0.8270  0.8270
  0.6489  0.6489  0.6080  0.4319  0.4319  0.2730  0.2730  0.1673  0.1673  0.0310
  0.0310  0.0387  0.0041  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78471570
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.30304397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14066011
  PAW double counting   =     10800.96953374   -10825.84415059
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.21115355
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39902775 eV

  energy without entropy =     -237.39902775  energy(sigma->0) =     -237.39902775


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time      1.9731: real time      1.9840
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     40.5916: real time     40.8779
 BZINTS: Fermi energy:   -5.479503;  120.000000 electrons
         Band energy:-0.159380E+04;  BLOECHL correction:   -0.017480
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4777: real time      4.5031
    MIXING:  cpu time      0.2816: real time      0.2831
    --------------------------------------------
      LOOP:  cpu time     47.3385: real time     47.6626

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.5917256E-02  (-0.1593799E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4863894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451074      0.000000     -0.686649 electrons x Angstroem
 Tr[quadrupol]     -1419.211638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181369 eV
 added-field ion interaction         16.506834 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10584E+00    rms(broyden)= 0.10584E+00
  rms(prec ) = 0.13024E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1419
  2.7740  3.4053  3.4053  2.9902  2.9902  1.7864  1.7864  2.3329  2.1237  0.9039
  0.9039  1.8958  1.8958  1.5466  1.5466  1.4492  1.4492  0.9681  0.9681  1.2349
  0.8577  0.8577  0.9085  0.6526  0.6526  0.6317  0.4364  0.4364  0.4416  0.4416
  0.2399  0.2399  0.1753  0.1049  0.1049  0.0458  0.0458  0.0310  0.0088  0.0065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76999778
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.70635334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14135239
  PAW double counting   =     10800.97076659   -10825.84547661
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.79964261
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40494501 eV

  energy without entropy =     -237.40494501  energy(sigma->0) =     -237.40494501


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time      1.9746: real time      1.9856
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.0104: real time     46.3421
 BZINTS: Fermi energy:   -5.482521;  120.000000 electrons
         Band energy:-0.159386E+04;  BLOECHL correction:   -0.012718
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4605: real time      4.4875
    MIXING:  cpu time      0.2752: real time      0.2766
    --------------------------------------------
      LOOP:  cpu time     52.7348: real time     53.1060

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.7090156E-02  (-0.4256477E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4882902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449337      0.000000     -0.685827 electrons x Angstroem
 Tr[quadrupol]     -1419.227463

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180934 eV
 added-field ion interaction         16.487070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94377E-01    rms(broyden)= 0.94377E-01
  rms(prec ) = 0.11706E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1405
  2.8664  3.3872  3.3872  3.1818  3.1818  1.7706  1.7706  2.2088  2.0388  2.0388
  1.6537  1.6537  1.2192  1.2192  0.7554  0.7554  1.5049  1.4362  1.4362  1.1714
  0.8616  0.8616  0.9112  0.6584  0.6584  0.3504  0.3504  0.6495  0.6495  0.6085
  0.4198  0.4198  0.1907  0.1907  0.1262  0.0670  0.0637  0.0433  0.0240  0.0115
  0.0070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75066849
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.62302210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14068722
  PAW double counting   =     10801.15267176   -10826.02744197
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.85582905
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39785485 eV

  energy without entropy =     -237.39785485  energy(sigma->0) =     -237.39785485


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time      1.9729: real time      1.9833
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.3662: real time     45.7309
 BZINTS: Fermi energy:   -5.482853;  120.000000 electrons
         Band energy:-0.159379E+04;  BLOECHL correction:   -0.013410
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4819: real time      4.5139
    MIXING:  cpu time      0.2797: real time      0.2816
    --------------------------------------------
      LOOP:  cpu time     52.1144: real time     52.5236

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2571802E-02  (-0.1673816E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4871441 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450330      0.000000     -0.686297 electrons x Angstroem
 Tr[quadrupol]     -1419.413223

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181182 eV
 added-field ion interaction         16.498362 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99369E-01    rms(broyden)= 0.99369E-01
  rms(prec ) = 0.12344E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1530
  2.6458  3.2403  3.2403  3.3584  3.3584  1.9703  1.9703  2.2044  1.8159  1.8159
  1.9661  1.9661  1.8395  1.2857  1.2857  0.7598  0.7598  1.3848  1.3848  1.1049
  0.8691  0.8691  0.8411  0.8411  0.4807  0.4807  0.3188  0.3188  0.7438  0.6443
  0.6443  0.5470  0.5470  0.4090  0.1778  0.1617  0.0485  0.0485  0.0469  0.0130
  0.0130  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76171194
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.70380348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14084288
  PAW double counting   =     10801.19712352   -10826.07189631
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.78881600
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40042665 eV

  energy without entropy =     -237.40042665  energy(sigma->0) =     -237.40042665


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time      1.9746: real time      1.9854
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     35.7810: real time     36.0429
 BZINTS: Fermi energy:   -5.478362;  120.000000 electrons
         Band energy:-0.159338E+04;  BLOECHL correction:   -0.013502
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4677: real time      4.4948
    MIXING:  cpu time      0.2902: real time      0.2923
    --------------------------------------------
      LOOP:  cpu time     42.5283: real time     42.8302

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.5028043E-03  (-0.9178190E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4871798 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448774      0.000000     -0.685561 electrons x Angstroem
 Tr[quadrupol]     -1419.523834

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180794 eV
 added-field ion interaction         16.480662 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10057E+00    rms(broyden)= 0.10057E+00
  rms(prec ) = 0.12438E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1655
  3.4428  3.4428  3.3047  3.3047  1.9559  2.0347  2.0347  2.3088  0.9630  0.9630
  1.4991  1.4991  1.6695  1.6695  1.9350  1.9350  1.9154  1.4524  1.3629  1.3629
  0.6942  0.6942  1.0585  0.8218  0.8218  0.8455  0.8455  0.2899  0.2899  0.6292
  0.6292  0.5747  0.4682  0.4682  0.4336  0.1411  0.1570  0.0552  0.0552  0.0525
  0.0168  0.0168  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74440074
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.09172507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14181660
  PAW double counting   =     10801.20502671   -10826.07993781
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.38391582
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39992385 eV

  energy without entropy =     -237.39992385  energy(sigma->0) =     -237.39992385


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time      1.9723: real time      1.9878
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     36.3369: real time     36.5985
 BZINTS: Fermi energy:   -5.480119;  120.000000 electrons
         Band energy:-0.159358E+04;  BLOECHL correction:   -0.013933
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4945: real time      4.5211
    MIXING:  cpu time      0.3023: real time      0.3038
    --------------------------------------------
      LOOP:  cpu time     43.1206: real time     43.4259

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1110264E-02  (-0.9772162E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4867115 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449753      0.000000     -0.686024 electrons x Angstroem
 Tr[quadrupol]     -1419.460880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181038 eV
 added-field ion interaction         16.491806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10263E+00    rms(broyden)= 0.10263E+00
  rms(prec ) = 0.12696E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1692
  3.9234  3.9234  3.2083  3.2083  2.0547  1.8221  1.8221  2.3652  1.0635  1.0635
  2.0380  2.0380  1.4796  1.4796  1.6269  1.6269  1.7860  1.3442  1.3442  1.4112
  0.7825  0.7825  1.1880  0.3388  0.8274  0.8274  0.8314  0.8314  0.6728  0.6422
  0.6422  0.5348  0.3881  0.3881  0.2930  0.2930  0.2805  0.0774  0.0774  0.0651
  0.0292  0.0038  0.0086  0.0086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75530065
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.91006987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14148528
  PAW double counting   =     10801.20887944   -10826.08375541
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.57728500
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40103411 eV

  energy without entropy =     -237.40103411  energy(sigma->0) =     -237.40103411


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time      1.9750: real time      1.9859
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     39.6614: real time     39.9764
 BZINTS: Fermi energy:   -5.484788;  120.000000 electrons
         Band energy:-0.159407E+04;  BLOECHL correction:   -0.013458
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.5920: real time      4.6192
    MIXING:  cpu time      0.3997: real time      0.4017
    --------------------------------------------
      LOOP:  cpu time     46.6431: real time     46.9982

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.8272661E-03  (-0.8104313E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4873961 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451038      0.000000     -0.686632 electrons x Angstroem
 Tr[quadrupol]     -1419.297620

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181359 eV
 added-field ion interaction         16.506415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98909E-01    rms(broyden)= 0.98909E-01
  rms(prec ) = 0.12263E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2126
  4.0300  4.0300  2.1200  2.1200  1.6180  1.6180  2.6089  2.6089  2.0443  2.0443
  2.4966  2.4966  1.1627  1.8599  1.8599  1.5281  1.5281  0.9892  0.9892  1.0868
  0.8977  0.8977  0.8268  0.5770  0.5770  0.6792  0.6792  0.5129  0.5129  0.2374
  0.2374  0.1758  0.1758  0.2397  0.1689  0.1689  0.0372  0.0372  0.0024  0.0216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76958856
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.42993108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14058962
  PAW double counting   =     10801.27217737   -10826.14696505
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.07007707
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40020684 eV

  energy without entropy =     -237.40020684  energy(sigma->0) =     -237.40020684


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time      2.2017: real time      2.2607
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     44.4684: real time     44.8304
 BZINTS: Fermi energy:   -5.493370;  120.000000 electrons
         Band energy:-0.159468E+04;  BLOECHL correction:   -0.016427
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4710: real time      4.4995
    MIXING:  cpu time      0.2671: real time      0.2687
    --------------------------------------------
      LOOP:  cpu time     51.4220: real time     51.8731

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.5843170E-03  (-0.8944483E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4888787 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455303      0.000000     -0.688650 electrons x Angstroem
 Tr[quadrupol]     -1419.258370

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182427 eV
 added-field ion interaction         16.554933 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91764E-01    rms(broyden)= 0.91764E-01
  rms(prec ) = 0.11442E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2170
  4.1946  4.1946  1.7987  1.7987  2.7227  2.7227  2.4786  2.4786  2.1921  2.1921
  1.5323  1.5336  1.5336  1.6885  1.6885  1.7405  1.5061  0.9884  0.9884  1.0837
  0.9521  0.9521  0.9480  0.3026  0.3026  0.1953  0.1953  0.5675  0.5675  0.7293
  0.6266  0.6266  0.5352  0.5352  0.4445  0.2121  0.0641  0.0641  0.0097  0.0097
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81703876
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.86638321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14191404
  PAW double counting   =     10801.59256800   -10826.46737572
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.68296384
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40079116 eV

  energy without entropy =     -237.40079116  energy(sigma->0) =     -237.40079116


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time      1.9713: real time      1.9822
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     49.6429: real time     50.0023
 BZINTS: Fermi energy:   -5.489791;  120.000000 electrons
         Band energy:-0.159420E+04;  BLOECHL correction:   -0.016887
       DOS:  cpu time      0.0092: real time      0.0093
    CHARGE:  cpu time      4.4858: real time      4.5143
    MIXING:  cpu time      0.2860: real time      0.2878
    --------------------------------------------
      LOOP:  cpu time     56.4009: real time     56.8016

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3098868E-02  (-0.2432684E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4862021 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455800      0.000000     -0.688886 electrons x Angstroem
 Tr[quadrupol]     -1419.645836

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182552 eV
 added-field ion interaction         16.560595 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10562E+00    rms(broyden)= 0.10562E+00
  rms(prec ) = 0.13113E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2189
  4.2072  4.2072  1.9630  1.9630  2.9519  2.5432  2.5432  1.4833  1.4833  2.3620
  2.3620  2.4440  1.8236  1.8236  1.6223  1.6223  0.6035  1.3654  1.1131  1.1131
  0.5886  0.5886  0.8379  0.8379  0.8783  0.8475  0.8475  0.7210  0.5667  0.5667
  0.6089  0.4922  0.4922  0.1025  0.1025  0.1685  0.1039  0.1039  0.0534  0.0672
  0.0019  0.0164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82257610
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.35812785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14390094
  PAW double counting   =     10801.68154304   -10826.55643782
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.20175525
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40389003 eV

  energy without entropy =     -237.40389003  energy(sigma->0) =     -237.40389003


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time      1.9710: real time      1.9816
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     41.1642: real time     41.4704
 BZINTS: Fermi energy:   -5.488331;  120.000000 electrons
         Band energy:-0.159408E+04;  BLOECHL correction:   -0.017292
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4932: real time      4.5219
    MIXING:  cpu time      0.2886: real time      0.2900
    --------------------------------------------
      LOOP:  cpu time     47.9313: real time     48.2783

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1757197E-02  (-0.1204777E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4849278 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455923      0.000000     -0.688944 electrons x Angstroem
 Tr[quadrupol]     -1419.727291

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182583 eV
 added-field ion interaction         16.561993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11217E+00    rms(broyden)= 0.11217E+00
  rms(prec ) = 0.13901E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2102
  4.0867  4.0867  3.0113  3.0113  2.9694  1.8736  1.8736  1.6857  1.6857  2.0919
  1.9824  1.9824  1.9213  1.9213  1.6085  1.6085  0.8932  0.8932  1.1328  1.1328
  1.2907  0.3738  0.3525  0.3525  0.9302  0.9302  0.5622  0.5622  0.8236  0.7758
  0.7758  0.7205  0.6003  0.5252  0.4375  0.1308  0.1308  0.1641  0.0534  0.0534
  0.0304  0.0051  0.0051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82394328
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.48340069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14420548
  PAW double counting   =     10801.69036892   -10826.56526612
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.07990890
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40564723 eV

  energy without entropy =     -237.40564723  energy(sigma->0) =     -237.40564723


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time      1.9707: real time      1.9815
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     40.8833: real time     41.1727
 BZINTS: Fermi energy:   -5.486297;  120.000000 electrons
         Band energy:-0.159409E+04;  BLOECHL correction:   -0.018426
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4873: real time      4.5143
    MIXING:  cpu time      0.3048: real time      0.3062
    --------------------------------------------
      LOOP:  cpu time     47.6608: real time     47.9896

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.3846099E-02  (-0.7016625E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4779630 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457038      0.000000     -0.689471 electrons x Angstroem
 Tr[quadrupol]     -1419.695159

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182862 eV
 added-field ion interaction         16.574675 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13941E+00    rms(broyden)= 0.13941E+00
  rms(prec ) = 0.17417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1856
  4.0660  4.0660  3.0473  3.0473  2.5423  2.5423  1.6773  1.6773  1.6932  1.5222
  1.9096  1.9096  1.8383  1.8383  1.6947  1.6947  1.2064  1.2064  0.5054  1.2764
  0.5324  0.5324  0.7754  0.7754  0.2247  0.9109  0.9109  0.1524  0.1524  0.0369
  0.0369  0.0045  0.0045  0.6198  0.6198  0.1392  0.2488  0.8500  0.7502  0.7502
  0.4326  0.4326  0.7135  0.6000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83634498
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.48872539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14446617
  PAW double counting   =     10801.69929897   -10826.57425357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.09103528
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40949333 eV

  energy without entropy =     -237.40949333  energy(sigma->0) =     -237.40949333


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time      1.9778: real time      1.9884
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.2427: real time     40.5501
 BZINTS: Fermi energy:   -5.486408;  120.000000 electrons
         Band energy:-0.159417E+04;  BLOECHL correction:   -0.018658
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4825: real time      4.5110
    MIXING:  cpu time      0.2818: real time      0.2835
    --------------------------------------------
      LOOP:  cpu time     46.9988: real time     47.3471

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.7513828E-03  (-0.7559522E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4773833 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457559      0.000000     -0.689718 electrons x Angstroem
 Tr[quadrupol]     -1419.700857

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182993 eV
 added-field ion interaction         16.580597 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14276E+00    rms(broyden)= 0.14276E+00
  rms(prec ) = 0.17803E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1838
  3.5766  3.5766  3.0856  3.0856  2.0073  2.0073  1.7083  1.7083  2.3232  2.3232
  2.0541  0.7653  0.7653  1.8138  1.2460  1.2460  1.4193  1.4193  1.1288  1.1288
  1.1599  0.3484  0.9038  0.9038  0.2077  0.2077  0.7708  0.7708  0.5457  0.5457
  0.5173  0.5173  0.5201  0.5201  0.3914  0.0559  0.0559  0.0137  0.0060  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84213666
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.41676338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14435485
  PAW double counting   =     10801.69402929   -10826.56897747
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.16943545
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41024471 eV

  energy without entropy =     -237.41024471  energy(sigma->0) =     -237.41024471


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time      1.9696: real time      1.9819
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.3894: real time     42.6945
 BZINTS: Fermi energy:   -5.486587;  120.000000 electrons
         Band energy:-0.159408E+04;  BLOECHL correction:   -0.017492
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.5492: real time      4.5766
    MIXING:  cpu time      0.2740: real time      0.2761
    --------------------------------------------
      LOOP:  cpu time     49.1965: real time     49.5437

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.5406246E-02  (-0.7092206E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4858887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.453510      0.000000     -0.687802 electrons x Angstroem
 Tr[quadrupol]     -1419.536811

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181978 eV
 added-field ion interaction         16.534544 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10892E+00    rms(broyden)= 0.10892E+00
  rms(prec ) = 0.13434E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1778
  3.5342  3.5342  3.1461  3.1461  1.8905  1.8905  1.4414  1.4414  2.3484  2.2762
  2.0116  1.8764  0.9365  0.9365  1.4778  1.4778  1.3192  1.3192  1.3769  1.1105
  1.1105  0.4417  1.0300  0.8566  0.8566  0.7450  0.7450  0.5900  0.5900  0.6370
  0.6370  0.4695  0.3230  0.3230  0.1318  0.1318  0.0779  0.0779  0.0142  0.0097
  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.79709865
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.45671113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14290756
  PAW double counting   =     10801.55283504   -10826.42760976
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.07776963
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40483846 eV

  energy without entropy =     -237.40483846  energy(sigma->0) =     -237.40483846


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time      1.9710: real time      1.9922
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     41.7212: real time     42.0538
 BZINTS: Fermi energy:   -5.485990;  120.000000 electrons
         Band energy:-0.159384E+04;  BLOECHL correction:   -0.017136
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      4.4520: real time      4.4877
    MIXING:  cpu time      0.2774: real time      0.2791
    --------------------------------------------
      LOOP:  cpu time     48.4359: real time     48.8271

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.1686383E-02  (-0.8285956E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4866445 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451697      0.000000     -0.686944 electrons x Angstroem
 Tr[quadrupol]     -1419.479901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181524 eV
 added-field ion interaction         16.513920 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10489E+00    rms(broyden)= 0.10489E+00
  rms(prec ) = 0.12966E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1893
  3.7741  3.7741  3.1692  3.1692  1.7812  1.7812  1.4320  1.4320  2.3440  2.3440
  2.0885  2.0885  0.9674  0.9674  1.6146  1.6146  0.5385  1.3760  1.1529  1.1529
  1.2216  1.2216  1.0218  0.9163  0.7251  0.7251  0.7800  0.7738  0.7738  0.5691
  0.5691  0.5250  0.5250  0.3765  0.1181  0.1181  0.2265  0.0875  0.0875  0.0152
  0.0091  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77692826
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.67767087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14330619
  PAW double counting   =     10801.57197731   -10826.44674120
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.83536257
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40315208 eV

  energy without entropy =     -237.40315208  energy(sigma->0) =     -237.40315208


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time      1.9601: real time      1.9828
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     39.3226: real time     39.6327
 BZINTS: Fermi energy:   -5.485993;  120.000000 electrons
         Band energy:-0.159384E+04;  BLOECHL correction:   -0.017136
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4769: real time      4.5038
    MIXING:  cpu time      0.2928: real time      0.2943
    --------------------------------------------
      LOOP:  cpu time     46.0666: real time     46.4280

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.5830392E-05  (-0.1708825E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4866404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451699      0.000000     -0.686945 electrons x Angstroem
 Tr[quadrupol]     -1419.479822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181525 eV
 added-field ion interaction         16.513937 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10489E+00    rms(broyden)= 0.10489E+00
  rms(prec ) = 0.12967E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1493
  3.7172  3.7172  3.1678  3.1678  1.6731  1.6731  1.4076  1.4076  2.3667  2.3667
  2.0707  2.0707  1.6173  1.6173  0.9232  0.9232  0.5977  1.1613  1.1613  1.3759
  1.1725  1.1725  1.0155  0.9195  0.7783  0.7702  0.7702  0.7250  0.7250  0.5315
  0.5315  0.5066  0.5066  0.3648  0.2806  0.1219  0.1219  0.0957  0.0957  0.0142
  0.0142  0.0014  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77694539
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.67734383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14329891
  PAW double counting   =     10801.57191551   -10826.44667928
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.83570540
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40315791 eV

  energy without entropy =     -237.40315791  energy(sigma->0) =     -237.40315791


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time      1.9700: real time      1.9807
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     39.0080: real time     39.3137
 BZINTS: Fermi energy:   -5.487183;  120.000000 electrons
         Band energy:-0.159385E+04;  BLOECHL correction:   -0.017010
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4867: real time      4.5143
    MIXING:  cpu time      0.2993: real time      0.3009
    --------------------------------------------
      LOOP:  cpu time     45.7774: real time     46.1231

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1593810E-03  (-0.3908635E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4863110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452731      0.000000     -0.687433 electrons x Angstroem
 Tr[quadrupol]     -1419.578542

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181783 eV
 added-field ion interaction         16.525676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10608E+00    rms(broyden)= 0.10608E+00
  rms(prec ) = 0.13138E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1465
  3.8205  3.8205  2.9991  2.9991  1.9023  1.9023  2.3609  2.3609  1.2435  1.2435
  1.9737  1.9737  0.9826  1.5969  1.5969  1.7238  1.0149  1.0149  1.2874  1.2874
  0.9488  0.9488  1.0906  1.0122  0.6548  0.6548  0.7196  0.7196  0.7352  0.7352
  0.7615  0.4989  0.4989  0.3988  0.1580  0.1580  0.1353  0.1353  0.0881  0.1723
  0.0963  0.0179  0.0021  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78842559
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.67685599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14363462
  PAW double counting   =     10801.59199905   -10826.46668498
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.84824639
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40331729 eV

  energy without entropy =     -237.40331729  energy(sigma->0) =     -237.40331729


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time      1.9694: real time      1.9804
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     44.1647: real time     44.5108
 BZINTS: Fermi energy:   -5.486667;  120.000000 electrons
         Band energy:-0.159353E+04;  BLOECHL correction:   -0.017143
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4828: real time      4.5098
    MIXING:  cpu time      0.2828: real time      0.2844
    --------------------------------------------
      LOOP:  cpu time     50.9142: real time     51.2999

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.2798247E-02  (-0.1297558E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4838046 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454681      0.000000     -0.688356 electrons x Angstroem
 Tr[quadrupol]     -1419.933235

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182271 eV
 added-field ion interaction         16.547855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11655E+00    rms(broyden)= 0.11655E+00
  rms(prec ) = 0.14504E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1855
  3.4551  3.4551  1.9498  1.9498  2.2064  2.2064  2.8440  2.8440  2.6519  2.6519
  1.4042  1.4042  1.6420  1.6420  1.6460  1.3322  1.3322  0.5390  0.8232  0.8232
  0.9659  0.9659  1.0161  1.0161  0.7513  0.7513  0.6848  0.5217  0.5217  0.5557
  0.2296  0.1533  0.1533  0.0939  0.0939  0.0527  0.0527  0.0182  0.0182  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81011673
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.02344274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14526165
  PAW double counting   =     10801.59477172   -10826.46935935
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.52787435
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40611554 eV

  energy without entropy =     -237.40611554  energy(sigma->0) =     -237.40611554


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time      1.9644: real time      1.9757
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     44.7844: real time     45.1087
 BZINTS: Fermi energy:   -5.484341;  120.000000 electrons
         Band energy:-0.159299E+04;  BLOECHL correction:   -0.016472
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      4.4944: real time      4.5204
    MIXING:  cpu time      0.2711: real time      0.2725
    --------------------------------------------
      LOOP:  cpu time     51.5283: real time     51.8913

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1048822E-02  (-0.8264472E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4845615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455349      0.000000     -0.688672 electrons x Angstroem
 Tr[quadrupol]     -1420.553287

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182439 eV
 added-field ion interaction         16.555461 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11845E+00    rms(broyden)= 0.11845E+00
  rms(prec ) = 0.14640E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1892
  3.7200  3.7200  2.5348  2.5348  1.9790  2.7376  2.7376  2.6726  2.6726  1.4080
  1.4080  1.6839  1.6839  0.8263  0.8263  1.7254  1.3464  1.3464  0.9713  0.9713
  0.8487  0.8487  1.0302  1.0302  0.9062  0.9062  0.6756  0.6295  0.5071  0.5071
  0.4627  0.2826  0.1215  0.1280  0.1280  0.0932  0.0932  0.0170  0.0176  0.0176
  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81755533
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.56949766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14855802
  PAW double counting   =     10801.55317214   -10826.42763094
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.99163439
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40506671 eV

  energy without entropy =     -237.40506671  energy(sigma->0) =     -237.40506671


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time      1.9623: real time      1.9729
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     46.0276: real time     46.3528
 BZINTS: Fermi energy:   -5.483024;  120.000000 electrons
         Band energy:-0.159280E+04;  BLOECHL correction:   -0.016424
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.5824: real time      4.6094
    MIXING:  cpu time      0.3114: real time      0.3133
    --------------------------------------------
      LOOP:  cpu time     52.8991: real time     53.2639

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.3789683E-03  (-0.4998996E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4845394 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455037      0.000000     -0.688524 electrons x Angstroem
 Tr[quadrupol]     -1420.631863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182360 eV
 added-field ion interaction         16.551910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11852E+00    rms(broyden)= 0.11852E+00
  rms(prec ) = 0.14649E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1727
  3.6499  3.6499  2.4275  2.4275  2.7211  2.7211  2.6739  2.6739  1.6103  1.6103
  1.3021  1.3021  1.7365  1.6076  1.6076  1.4991  1.4991  1.0082  1.0082  1.0464
  1.0464  1.0013  1.0013  0.7676  0.7676  0.3375  0.3375  0.6518  0.6518  0.6766
  0.6233  0.4601  0.4601  0.1815  0.1815  0.1325  0.0670  0.0460  0.0460  0.0228
  0.0079  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81408219
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.76172422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14912056
  PAW double counting   =     10801.52505221   -10826.39944107
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.79618822
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40468775 eV

  energy without entropy =     -237.40468775  energy(sigma->0) =     -237.40468775


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time      1.8709: real time      2.2801
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     44.5014: real time     44.8429
 BZINTS: Fermi energy:   -5.482056;  120.000000 electrons
         Band energy:-0.159245E+04;  BLOECHL correction:   -0.016156
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4805: real time      4.5088
    MIXING:  cpu time      0.2874: real time      0.2894
    --------------------------------------------
      LOOP:  cpu time     51.1553: real time     51.9365

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.1914342E-03  (-0.4162619E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4754077 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455793      0.000000     -0.688882 electrons x Angstroem
 Tr[quadrupol]     -1420.734090

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182550 eV
 added-field ion interaction         16.560512 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15340E+00    rms(broyden)= 0.15340E+00
  rms(prec ) = 0.19608E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1878
  3.7499  3.7499  2.8889  3.1431  3.1431  2.3789  2.3789  2.6398  2.6398  1.3822
  1.3822  1.7749  0.8759  0.8759  1.4228  1.4228  1.3997  1.3997  1.0618  1.0618
  1.1154  1.1154  0.7440  0.7440  0.8109  0.8109  0.8202  0.5617  0.5617  0.6183
  0.6183  0.6047  0.3221  0.2344  0.2344  0.1625  0.0680  0.0416  0.0416  0.0257
  0.0240  0.0240  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82249468
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.12214932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15098768
  PAW double counting   =     10801.49655996   -10826.37065527
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.44614485
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40449631 eV

  energy without entropy =     -237.40449631  energy(sigma->0) =     -237.40449631


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time      1.9544: real time      1.9678
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     41.1711: real time     41.4787
 BZINTS: Fermi energy:   -5.480437;  120.000000 electrons
         Band energy:-0.159236E+04;  BLOECHL correction:   -0.016434
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      4.4904: real time      4.5172
    MIXING:  cpu time      0.3037: real time      0.3055
    --------------------------------------------
      LOOP:  cpu time     47.9332: real time     48.2830

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.3409544E-03  (-0.1231319E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4771269 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454997      0.000000     -0.688505 electrons x Angstroem
 Tr[quadrupol]     -1420.746747

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182350 eV
 added-field ion interaction         16.551452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15189E+00    rms(broyden)= 0.15189E+00
  rms(prec ) = 0.18987E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2143
  4.7875  3.9245  3.7195  3.7195  1.7643  1.7643  2.6283  2.6283  1.9259  1.9259
  2.0221  1.8230  1.8230  1.6093  1.2479  1.2479  0.9967  0.9967  0.6070  0.6070
  1.2153  1.2153  0.7337  0.7337  0.9403  0.9403  0.8602  0.7854  0.7854  0.5907
  0.5907  0.6107  0.1998  0.1998  0.3747  0.3747  0.1771  0.1771  0.0859  0.0255
  0.0255  0.0098  0.0098  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81363445
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.19889659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15100368
  PAW double counting   =     10801.49180989   -10826.36589952
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.36021806
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40415536 eV

  energy without entropy =     -237.40415536  energy(sigma->0) =     -237.40415536


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time      1.9550: real time      1.9683
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     40.5376: real time     40.8500
 BZINTS: Fermi energy:   -5.480789;  120.000000 electrons
         Band energy:-0.159234E+04;  BLOECHL correction:   -0.015993
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4848: real time      4.5130
    MIXING:  cpu time      0.2810: real time      0.2828
    --------------------------------------------
      LOOP:  cpu time     47.2729: real time     47.6286

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.1900253E-02  (-0.4271590E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4847326 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455690      0.000000     -0.688833 electrons x Angstroem
 Tr[quadrupol]     -1420.667053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182524 eV
 added-field ion interaction         16.559335 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11668E+00    rms(broyden)= 0.11668E+00
  rms(prec ) = 0.14481E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2420
  4.7835  3.5713  3.4401  3.4401  2.3035  2.3035  2.8159  1.3766  1.3766  1.6475
  1.6475  2.0741  2.0741  1.7925  1.6566  1.6566  0.5463  0.5463  0.4462  0.9959
  0.9959  0.9162  0.9162  0.7046  0.7046  0.7459  0.7459  0.8142  0.7885  0.6000
  0.4753  0.1662  0.3254  0.0911  0.0911  0.0847  0.0073  0.0073  0.0055  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82134342
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.22195720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15137273
  PAW double counting   =     10801.43166154   -10826.30570110
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.34338530
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40225510 eV

  energy without entropy =     -237.40225510  energy(sigma->0) =     -237.40225510


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time      1.9518: real time      1.9639
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     45.7272: real time     46.1052
 BZINTS: Fermi energy:   -5.474078;  120.000000 electrons
         Band energy:-0.159130E+04;  BLOECHL correction:   -0.014881
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4911: real time      4.5228
    MIXING:  cpu time      0.2716: real time      0.2758
    --------------------------------------------
      LOOP:  cpu time     52.4563: real time     52.8825

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.3034182E-02  (-0.5508839E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4896662 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451534      0.000000     -0.686867 electrons x Angstroem
 Tr[quadrupol]     -1421.225678

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181483 eV
 added-field ion interaction         16.512058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97470E-01    rms(broyden)= 0.97470E-01
  rms(prec ) = 0.12250E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2101
  5.4087  3.4250  3.4250  2.2434  2.2104  2.2104  2.6303  2.6303  1.3073  1.3073
  1.6202  1.6202  1.9785  1.6360  1.6360  1.6494  1.0530  1.0530  0.6077  0.4452
  0.4452  1.2223  0.5425  0.5425  0.7567  0.7567  0.8026  0.8026  0.7934  0.6658
  0.6658  0.3774  0.3774  0.4750  0.1169  0.0876  0.0444  0.0255  0.0076  0.0076
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77510753
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.22394585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15590387
  PAW double counting   =     10801.55389325   -10826.42803441
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.29655610
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39922092 eV

  energy without entropy =     -237.39922092  energy(sigma->0) =     -237.39922092


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time      1.9478: real time      1.9693
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.9150: real time     47.2553
 BZINTS: Fermi energy:   -5.467506;  120.000000 electrons
         Band energy:-0.159058E+04;  BLOECHL correction:   -0.015110
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4808: real time      4.5104
    MIXING:  cpu time      0.2811: real time      0.2825
    --------------------------------------------
      LOOP:  cpu time     53.6388: real time     54.0316

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1941095E-03  (-0.4200923E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4889377 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449638      0.000000     -0.685970 electrons x Angstroem
 Tr[quadrupol]     -1421.497440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181010 eV
 added-field ion interaction         16.490497 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10053E+00    rms(broyden)= 0.10053E+00
  rms(prec ) = 0.12655E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2131
  5.4096  2.4512  3.4324  3.4324  2.0218  2.0218  2.6457  2.6457  1.4659  1.4659
  1.9754  1.9754  0.9319  1.5091  1.5091  1.4561  1.4561  1.3882  1.1173  1.1173
  0.4916  0.4916  0.7158  0.7158  0.2050  0.7756  0.7756  0.8154  0.8154  0.7702
  0.6812  0.6812  0.4155  0.4155  0.4507  0.1623  0.0326  0.0586  0.0394  0.0058
  0.0058  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75402028
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.92479878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15849188
  PAW double counting   =     10801.61370820   -10826.48785432
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.57700488
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39902681 eV

  energy without entropy =     -237.39902681  energy(sigma->0) =     -237.39902681


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time      1.9564: real time      1.9747
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     37.5414: real time     37.8524
 BZINTS: Fermi energy:   -5.468177;  120.000000 electrons
         Band energy:-0.159062E+04;  BLOECHL correction:   -0.014919
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      4.4807: real time      4.5076
    MIXING:  cpu time      0.2934: real time      0.2949
    --------------------------------------------
      LOOP:  cpu time     44.2871: real time     44.6450

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1614111E-03  (-0.3837226E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4892483 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449656      0.000000     -0.685978 electrons x Angstroem
 Tr[quadrupol]     -1421.518213

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181014 eV
 added-field ion interaction         16.490699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98768E-01    rms(broyden)= 0.98768E-01
  rms(prec ) = 0.12457E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2178
  5.4041  2.9047  3.6659  3.6659  2.0525  2.0525  1.5798  1.5798  2.5065  2.5065
  1.9999  1.9999  1.5778  1.5778  0.8199  1.5052  1.5052  1.4134  1.1166  1.1166
  0.4827  0.4827  0.7197  0.7197  0.1917  0.8934  0.8934  0.7130  0.7130  0.4835
  0.4835  0.7684  0.6535  0.6535  0.4188  0.2725  0.1187  0.0443  0.0593  0.0409
  0.0033  0.0033  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75421780
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.88487489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15829202
  PAW double counting   =     10801.60788696   -10826.48206453
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.61673357
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39886540 eV

  energy without entropy =     -237.39886540  energy(sigma->0) =     -237.39886540


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time      1.9441: real time      1.9638
    SETDIJ:  cpu time      0.5048: real time      0.5078
     EDDAV:  cpu time     36.0366: real time     36.3199
 BZINTS: Fermi energy:   -5.468527;  120.000000 electrons
         Band energy:-0.159058E+04;  BLOECHL correction:   -0.014774
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4703: real time      4.4984
    MIXING:  cpu time      0.2975: real time      0.2998
    --------------------------------------------
      LOOP:  cpu time     43.2622: real time     43.5985

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.4745756E-03  (-0.1944748E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4887561 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449389      0.000000     -0.685852 electrons x Angstroem
 Tr[quadrupol]     -1421.528493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180948 eV
 added-field ion interaction         16.487664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99770E-01    rms(broyden)= 0.99770E-01
  rms(prec ) = 0.12690E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2592
  6.4770  3.3803  3.1514  3.1514  2.8438  2.8438  2.1291  2.1291  2.1173  2.1173
  1.3274  1.3274  1.9821  1.8784  1.3799  1.3799  1.6239  1.6239  1.1676  1.1676
  0.4366  0.4366  1.1501  0.2918  0.8660  0.8660  0.7064  0.7064  0.7640  0.6055
  0.6055  0.6585  0.5190  0.5190  0.1915  0.1915  0.2434  0.2434  0.1227  0.0410
  0.0184  0.0184  0.0025  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75124967
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.92105407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15809134
  PAW double counting   =     10801.61044535   -10826.48464537
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.57783770
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39933998 eV

  energy without entropy =     -237.39933998  energy(sigma->0) =     -237.39933998


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time      1.9536: real time      1.9668
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     39.3900: real time     39.6702
 BZINTS: Fermi energy:   -5.471122;  120.000000 electrons
         Band energy:-0.159085E+04;  BLOECHL correction:   -0.014335
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4798: real time      4.5054
    MIXING:  cpu time      0.2841: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time     46.1222: real time     46.4430

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.4454276E-03  (-0.7395850E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4900962 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448723      0.000000     -0.685537 electrons x Angstroem
 Tr[quadrupol]     -1421.380952

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180781 eV
 added-field ion interaction         16.480086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93713E-01    rms(broyden)= 0.93713E-01
  rms(prec ) = 0.11913E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2759
  6.5346  2.7144  3.3844  3.3844  3.1250  2.0819  2.1321  2.1321  1.1172  1.1172
  2.1692  1.4094  1.4094  1.7904  1.7904  1.5547  1.2459  1.2459  1.0478  1.0478
  1.1636  0.2651  0.2651  1.0784  0.4201  0.4201  0.6955  0.6955  0.7955  0.7955
  0.6914  0.4254  0.4254  0.2918  0.1031  0.0240  0.0240  0.0165  0.0002  0.0073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74383735
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.64398759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15649763
  PAW double counting   =     10801.57611943   -10826.45037108
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1590.84540110
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39889455 eV

  energy without entropy =     -237.39889455  energy(sigma->0) =     -237.39889455


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time      1.9551: real time      1.9685
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.1184: real time     45.4550
 BZINTS: Fermi energy:   -5.471266;  120.000000 electrons
         Band energy:-0.159129E+04;  BLOECHL correction:   -0.014690
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4826: real time      4.5082
    MIXING:  cpu time      0.2700: real time      0.2713
    --------------------------------------------
      LOOP:  cpu time     51.8399: real time     52.2169

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.2761556E-03  (-0.4759106E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4913822 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.446819      0.000000     -0.684636 electrons x Angstroem
 Tr[quadrupol]     -1421.048700

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180306 eV
 added-field ion interaction         16.458427 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92958E-01    rms(broyden)= 0.92958E-01
  rms(prec ) = 0.11430E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2894
  6.5002  2.9529  3.4402  3.4402  1.9738  3.0554  2.4808  2.4808  2.3333  1.2912
  1.2912  1.8817  1.8817  1.5837  1.5837  0.6515  0.6539  0.6539  1.2038  1.2038
  1.3181  1.3181  0.3710  1.0428  0.7603  0.7603  0.7937  0.7334  0.7334  0.6907
  0.4211  0.4211  0.2609  0.2609  0.2772  0.0993  0.0240  0.0240  0.0171  0.0011
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72265336
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.17664992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15407352
  PAW double counting   =     10801.55236564   -10826.42665576
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.28881604
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39861839 eV

  energy without entropy =     -237.39861839  energy(sigma->0) =     -237.39861839


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time      1.9603: real time      1.9706
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     52.0223: real time     52.4124
 BZINTS: Fermi energy:   -5.473072;  120.000000 electrons
         Band energy:-0.159199E+04;  BLOECHL correction:   -0.016514
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4857: real time      4.5117
    MIXING:  cpu time      0.2865: real time      0.2879
    --------------------------------------------
      LOOP:  cpu time     58.7693: real time     59.1971

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3180764E-02  (-0.3550657E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4863186 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447334      0.000000     -0.684879 electrons x Angstroem
 Tr[quadrupol]     -1420.529368

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180435 eV
 added-field ion interaction         16.464286 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11346E+00    rms(broyden)= 0.11346E+00
  rms(prec ) = 0.13877E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3087
  6.4495  2.5243  2.2354  3.4343  3.4343  3.1171  2.5608  2.5608  2.3335  1.1231
  1.4188  1.4188  1.8936  1.8936  1.7057  1.7057  1.5516  1.5516  1.3528  1.3528
  0.7283  0.7283  0.8205  0.8205  0.9398  0.7699  0.7699  0.6861  0.6861  0.3365
  0.3365  0.4521  0.4521  0.1744  0.1744  0.2582  0.0835  0.0835  0.0244  0.0139
  0.0060  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72838350
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.48400441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15190949
  PAW double counting   =     10801.60949585   -10826.48396618
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.98802821
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40179916 eV

  energy without entropy =     -237.40179916  energy(sigma->0) =     -237.40179916


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time      1.9583: real time      1.9696
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.5272: real time     47.8682
 BZINTS: Fermi energy:   -5.478254;  120.000000 electrons
         Band energy:-0.159238E+04;  BLOECHL correction:   -0.015233
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4870: real time      4.5122
    MIXING:  cpu time      0.2916: real time      0.2931
    --------------------------------------------
      LOOP:  cpu time     54.2784: real time     54.6573

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.1910396E-02  (-0.2036978E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4907900 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448695      0.000000     -0.685523 electrons x Angstroem
 Tr[quadrupol]     -1420.506693

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180774 eV
 added-field ion interaction         16.479764 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96842E-01    rms(broyden)= 0.96842E-01
  rms(prec ) = 0.11850E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3121
  6.1587  3.0727  3.8223  3.2691  3.2691  2.5023  2.5023  1.3282  1.3282  1.9797
  1.9797  1.4214  1.4214  2.2024  1.8986  1.8986  1.6066  1.6066  1.3834  1.3834
  0.5370  0.5370  0.3637  1.0191  0.8260  0.8260  0.7915  0.7915  0.8032  0.8032
  0.7245  0.3306  0.3306  0.4723  0.4341  0.4341  0.1887  0.1022  0.0264  0.0264
  0.0133  0.0009  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74352252
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.10345567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15189720
  PAW double counting   =     10801.62650221   -10826.50101372
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.38175210
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39988876 eV

  energy without entropy =     -237.39988876  energy(sigma->0) =     -237.39988876


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time      1.9616: real time      1.9730
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     41.9044: real time     42.2068
 BZINTS: Fermi energy:   -5.480994;  120.000000 electrons
         Band energy:-0.159277E+04;  BLOECHL correction:   -0.015220
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4690: real time      4.5021
    MIXING:  cpu time      0.3089: real time      0.3107
    --------------------------------------------
      LOOP:  cpu time     48.6585: real time     49.0073

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1593487E-03  (-0.3318672E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4909119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449962      0.000000     -0.686123 electrons x Angstroem
 Tr[quadrupol]     -1420.382257

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181091 eV
 added-field ion interaction         16.494177 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96266E-01    rms(broyden)= 0.96266E-01
  rms(prec ) = 0.11775E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3368
  6.1648  4.9363  3.1046  3.2869  3.2869  1.3202  1.3202  2.4549  2.4549  2.1985
  2.1985  1.4681  1.4681  1.9957  1.9957  1.6106  1.6106  1.6747  1.4777  1.4777
  0.9082  0.9082  1.0772  0.7635  0.7635  0.8206  0.8206  0.1840  0.7910  0.7910
  0.3281  0.3281  0.7217  0.5372  0.5372  0.4858  0.1290  0.1290  0.2165  0.0449
  0.0128  0.0128  0.0000  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75761930
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.73003048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15091626
  PAW double counting   =     10801.65201850   -10826.52660591
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.76837659
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40004811 eV

  energy without entropy =     -237.40004811  energy(sigma->0) =     -237.40004811


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time      1.9611: real time      1.9815
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     38.1454: real time     38.4191
 BZINTS: Fermi energy:   -5.482596;  120.000000 electrons
         Band energy:-0.159295E+04;  BLOECHL correction:   -0.014978
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      4.4887: real time      4.5157
    MIXING:  cpu time      0.2795: real time      0.2811
    --------------------------------------------
      LOOP:  cpu time     44.8894: real time     45.2120

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.2203207E-03  (-0.9242527E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4910911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450851      0.000000     -0.686543 electrons x Angstroem
 Tr[quadrupol]     -1420.388125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181313 eV
 added-field ion interaction         16.504290 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95094E-01    rms(broyden)= 0.95094E-01
  rms(prec ) = 0.11649E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3218
  5.6472  3.2020  3.9550  3.3803  3.3803  1.5641  1.5641  2.5347  2.2235  2.2235
  1.7250  1.7250  1.7234  1.7234  1.6576  1.6576  1.1130  1.1130  0.6933  1.2471
  1.2471  0.6634  0.6634  0.8690  0.8690  0.7112  0.7112  0.6123  0.6123  0.4876
  0.3844  0.3040  0.3040  0.1901  0.1135  0.0291  0.0223  0.0223  0.0011  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76750980
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.55679542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15069816
  PAW double counting   =     10801.66717956   -10826.54178434
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.95104635
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39982779 eV

  energy without entropy =     -237.39982779  energy(sigma->0) =     -237.39982779


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time      1.9589: real time      1.9697
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.5722: real time     43.9008
 BZINTS: Fermi energy:   -5.466977;  120.000000 electrons
         Band energy:-0.159164E+04;  BLOECHL correction:   -0.017659
       DOS:  cpu time      0.0094: real time      0.0094
    CHARGE:  cpu time      4.4868: real time      4.5128
    MIXING:  cpu time      0.2748: real time      0.2762
    --------------------------------------------
      LOOP:  cpu time     50.3076: real time     50.6745

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.5074811E-02  (-0.7749113E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4844257 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445778      0.000000     -0.684143 electrons x Angstroem
 Tr[quadrupol]     -1420.516969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180047 eV
 added-field ion interaction         16.446589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12485E+00    rms(broyden)= 0.12485E+00
  rms(prec ) = 0.15170E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3330
  5.3160  3.3800  3.8742  3.4352  3.4352  1.5867  1.5867  2.9032  2.3751  2.3751
  1.6706  1.6706  1.8216  1.8216  0.6943  1.0526  1.0526  1.6806  1.6806  1.3181
  1.3181  0.7226  0.7226  0.9161  0.9161  0.7826  0.7826  0.7458  0.5829  0.5321
  0.5321  0.3201  0.3201  0.4016  0.1132  0.1517  0.0280  0.0150  0.0150  0.0012
  0.0032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.71107479
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.81441987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15156393
  PAW double counting   =     10801.61453232   -10826.48949736
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.64256721
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40490260 eV

  energy without entropy =     -237.40490260  energy(sigma->0) =     -237.40490260


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time      1.9554: real time      1.9668
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     44.8066: real time     45.1237
 BZINTS: Fermi energy:   -5.464439;  120.000000 electrons
         Band energy:-0.159143E+04;  BLOECHL correction:   -0.017970
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4941: real time      4.5200
    MIXING:  cpu time      0.2795: real time      0.2809
    --------------------------------------------
      LOOP:  cpu time     51.5503: real time     51.9060

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.4246259E-04  (-0.5750194E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4842227 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.444486      0.000000     -0.683532 electrons x Angstroem
 Tr[quadrupol]     -1420.415043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179725 eV
 added-field ion interaction         16.431887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12763E+00    rms(broyden)= 0.12763E+00
  rms(prec ) = 0.15442E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3423
  5.3018  3.4829  3.8695  3.2708  3.2708  2.9656  2.9656  1.8233  1.8233  1.2010
  1.2010  1.7179  1.7179  1.8728  1.8728  1.8018  1.8018  0.5980  1.4265  1.4265
  1.4176  0.7002  0.7002  1.0764  0.8491  0.8491  0.8368  0.8368  0.3266  0.3266
  0.5767  0.5767  0.6247  0.4632  0.4632  0.1185  0.1658  0.0273  0.0128  0.0128
  0.0018  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.69669407
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.01237675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15164021
  PAW double counting   =     10801.57411013   -10826.44897898
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.43035962
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40486014 eV

  energy without entropy =     -237.40486014  energy(sigma->0) =     -237.40486014


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time      1.9617: real time      1.9724
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     39.6704: real time     39.9648
 BZINTS: Fermi energy:   -5.464219;  120.000000 electrons
         Band energy:-0.159141E+04;  BLOECHL correction:   -0.018055
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4719: real time      4.5063
    MIXING:  cpu time      0.2942: real time      0.2959
    --------------------------------------------
      LOOP:  cpu time     46.4126: real time     46.7539

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3519111E-03  (-0.2086821E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4839355 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.444630      0.000000     -0.683600 electrons x Angstroem
 Tr[quadrupol]     -1420.429491

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179761 eV
 added-field ion interaction         16.433527 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12907E+00    rms(broyden)= 0.12907E+00
  rms(prec ) = 0.15614E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3186
  5.3171  3.3785  3.5751  3.5751  3.2173  3.2173  2.9399  1.8159  1.8159  1.9993
  1.8878  1.8878  1.6906  1.6906  1.1979  1.1979  1.5374  1.5374  1.4607  1.4607
  0.6232  1.0984  0.7007  0.7007  0.8151  0.8151  0.8388  0.8388  0.6239  0.5762
  0.5762  0.4641  0.4641  0.3402  0.3402  0.2323  0.1007  0.1007  0.0140  0.0169
  0.0169  0.0005  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.69829886
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.03211051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15173568
  PAW double counting   =     10801.56970191   -10826.44457342
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.41267537
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40521205 eV

  energy without entropy =     -237.40521205  energy(sigma->0) =     -237.40521205


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time      1.9569: real time      1.9674
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     34.6243: real time     34.8651
 BZINTS: Fermi energy:   -5.463303;  120.000000 electrons
         Band energy:-0.159127E+04;  BLOECHL correction:   -0.018061
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4984: real time      4.5241
    MIXING:  cpu time      0.2963: real time      0.2978
    --------------------------------------------
      LOOP:  cpu time     41.3897: real time     41.6682

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4110650E-03  (-0.8851928E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4835266 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.444753      0.000000     -0.683658 electrons x Angstroem
 Tr[quadrupol]     -1420.571917

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179792 eV
 added-field ion interaction         16.434929 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13064E+00    rms(broyden)= 0.13064E+00
  rms(prec ) = 0.15824E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3980
  6.8446  3.8328  3.8896  3.8896  2.1332  3.3343  3.3343  3.0561  1.6658  1.2010
  1.2010  2.0111  2.0111  1.6165  1.6165  0.5906  1.7466  1.7466  1.5248  1.4509
  1.4509  1.0914  1.0914  0.6914  0.6914  0.7773  0.7773  0.7810  0.7810  0.8262
  0.8262  0.3091  0.3091  0.5634  0.5634  0.4641  0.4641  0.1088  0.1856  0.0277
  0.0150  0.0150  0.0016  0.0030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.69966950
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81123.17914092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15236533
  PAW double counting   =     10801.57300132   -10826.44793455
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.26799459
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40562311 eV

  energy without entropy =     -237.40562311  energy(sigma->0) =     -237.40562311


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time      1.9610: real time      1.9722
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     41.4726: real time     41.7831
 BZINTS: Fermi energy:   -5.468819;  120.000000 electrons
         Band energy:-0.159181E+04;  BLOECHL correction:   -0.017003
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      4.4419: real time      4.4833
    MIXING:  cpu time      0.2841: real time      0.2855
    --------------------------------------------
      LOOP:  cpu time     48.1741: real time     48.5386

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.4962586E-02  (-0.3273347E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4879337 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442837      0.000000     -0.682751 electrons x Angstroem
 Tr[quadrupol]     -1420.036983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179315 eV
 added-field ion interaction         16.413131 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10863E+00    rms(broyden)= 0.10863E+00
  rms(prec ) = 0.13163E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4231
  7.5221  4.1121  3.6967  3.6967  1.9298  3.3321  3.0966  3.0966  2.2625  1.9502
  1.9502  1.0847  1.0847  1.7974  1.5656  1.5656  0.3644  1.2632  0.9904  0.9904
  1.1579  1.0617  1.0617  0.2065  0.9152  0.7464  0.7464  0.7873  0.4775  0.4775
  0.5232  0.5232  0.3855  0.2015  0.2015  0.0309  0.0309  0.0304  0.0009  0.0046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67834811
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.61036062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14951692
  PAW double counting   =     10801.54704681   -10826.42178028
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1591.80784227
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40066053 eV

  energy without entropy =     -237.40066053  energy(sigma->0) =     -237.40066053


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time      1.9667: real time      1.9775
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     48.0020: real time     48.3612
 BZINTS: Fermi energy:   -5.472012;  120.000000 electrons
         Band energy:-0.159221E+04;  BLOECHL correction:   -0.018089
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4944: real time      4.5207
    MIXING:  cpu time      0.2730: real time      0.2744
    --------------------------------------------
      LOOP:  cpu time     54.7509: real time     55.1485

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5919876E-02  (-0.3342239E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4833104 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445586      0.000000     -0.684052 electrons x Angstroem
 Tr[quadrupol]     -1419.624781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179999 eV
 added-field ion interaction         16.444402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13033E+00    rms(broyden)= 0.13033E+00
  rms(prec ) = 0.15825E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4212
  7.1600  4.0844  4.4457  2.2664  3.3091  3.3091  3.0533  3.0533  2.2766  1.9476
  1.9476  1.1345  1.1345  1.7080  1.7080  1.7154  1.5695  0.5825  1.1722  1.1722
  1.2346  0.8181  0.8181  0.8908  0.7487  0.7487  0.7720  0.4896  0.4896  0.5399
  0.5399  0.5617  0.2155  0.2155  0.2116  0.1047  0.0554  0.0398  0.0050  0.0020
  0.0170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.70893506
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81122.24508676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14838894
  PAW double counting   =     10801.60234116   -10826.47685076
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.20871884
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40658040 eV

  energy without entropy =     -237.40658040  energy(sigma->0) =     -237.40658040


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time      1.9743: real time      1.9875
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     45.3891: real time     45.7436
 BZINTS: Fermi energy:   -5.481287;  120.000000 electrons
         Band energy:-0.159306E+04;  BLOECHL correction:   -0.016749
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4519: real time      4.4784
    MIXING:  cpu time      0.2860: real time      0.2873
    --------------------------------------------
      LOOP:  cpu time     52.1165: real time     52.5120

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.5251910E-02  (-0.4124423E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4872265 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445872      0.000000     -0.684188 electrons x Angstroem
 Tr[quadrupol]     -1419.204459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180070 eV
 added-field ion interaction         16.447658 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11055E+00    rms(broyden)= 0.11055E+00
  rms(prec ) = 0.13464E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4416
  7.2592  4.1991  4.2093  2.8212  3.4491  3.4491  2.8283  2.8283  2.2026  2.2026
  2.0792  2.0792  1.8479  1.8479  1.7146  1.0452  1.0452  0.5339  1.1931  1.1931
  1.2623  1.2243  0.5612  0.5612  0.8054  0.8054  0.7333  0.7333  0.5950  0.5950
  0.7081  0.3948  0.3948  0.4303  0.2697  0.2697  0.0520  0.0520  0.0514  0.0016
  0.0092  0.0092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.71212065
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.39012801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14583823
  PAW double counting   =     10801.65398261   -10826.52852482
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.05902796
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40132850 eV

  energy without entropy =     -237.40132850  energy(sigma->0) =     -237.40132850


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time      1.9728: real time      1.9847
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     44.4876: real time     44.8242
 BZINTS: Fermi energy:   -5.483271;  120.000000 electrons
         Band energy:-0.159324E+04;  BLOECHL correction:   -0.016485
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4728: real time      4.4991
    MIXING:  cpu time      0.2934: real time      0.2949
    --------------------------------------------
      LOOP:  cpu time     51.2409: real time     51.6174

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1111373E-02  (-0.2038000E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4880198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445941      0.000000     -0.684220 electrons x Angstroem
 Tr[quadrupol]     -1419.141651

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180087 eV
 added-field ion interaction         16.448433 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10627E+00    rms(broyden)= 0.10627E+00
  rms(prec ) = 0.12959E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4169
  7.2471  4.2013  4.2089  2.8406  3.3918  3.3918  2.8588  2.8588  2.2288  2.2288
  2.1302  2.1302  1.8491  1.8491  1.6813  0.9398  0.9398  1.2132  1.2132  0.4694
  1.2334  1.2334  0.6082  0.6082  0.8087  0.8087  0.7373  0.7373  0.5714  0.5714
  0.7053  0.4679  0.4679  0.5303  0.1381  0.1381  0.2795  0.2349  0.1419  0.0179
  0.0071  0.0071  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.71287855
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.20611211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14542294
  PAW double counting   =     10801.65548510   -10826.53005276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.24224965
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40021712 eV

  energy without entropy =     -237.40021712  energy(sigma->0) =     -237.40021712


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time      1.9753: real time      1.9866
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     37.5629: real time     37.8351
 BZINTS: Fermi energy:   -5.483876;  120.000000 electrons
         Band energy:-0.159333E+04;  BLOECHL correction:   -0.016722
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4785: real time      4.5054
    MIXING:  cpu time      0.3088: real time      0.3111
    --------------------------------------------
      LOOP:  cpu time     44.3405: real time     44.6533

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1360193E-02  (-0.1583373E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4870155 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447694      0.000000     -0.685050 electrons x Angstroem
 Tr[quadrupol]     -1419.152082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180524 eV
 added-field ion interaction         16.468379 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11130E+00    rms(broyden)= 0.11130E+00
  rms(prec ) = 0.13568E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4375
  6.9986  4.2502  3.9171  3.9171  2.5556  3.0572  2.8437  2.8437  2.5550  2.5550
  2.3692  2.3692  1.4729  1.4729  1.9490  1.7318  1.7318  0.4887  1.2319  1.2319
  1.1881  0.4989  0.4989  0.7714  0.7714  0.8713  0.8713  0.9326  0.8624  0.6318
  0.6318  0.5703  0.5703  0.4140  0.4140  0.5226  0.2798  0.2218  0.0576  0.0528
  0.0528  0.0197  0.0025  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73238755
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.13457682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14523918
  PAW double counting   =     10801.70079720   -10826.57535089
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.33448434
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40157731 eV

  energy without entropy =     -237.40157731  energy(sigma->0) =     -237.40157731


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time      1.9764: real time      1.9905
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     36.9535: real time     37.2210
 BZINTS: Fermi energy:   -5.482572;  120.000000 electrons
         Band energy:-0.159318E+04;  BLOECHL correction:   -0.016539
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.6670: real time      4.6974
    MIXING:  cpu time      0.2804: real time      0.2819
    --------------------------------------------
      LOOP:  cpu time     43.8921: real time     44.2056

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.6887010E-03  (-0.6794161E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4874017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.445591      0.000000     -0.684055 electrons x Angstroem
 Tr[quadrupol]     -1419.201465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180000 eV
 added-field ion interaction         16.444462 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10944E+00    rms(broyden)= 0.10944E+00
  rms(prec ) = 0.13346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4568
  7.7149  4.3386  3.1527  3.2061  3.1128  3.1128  2.5884  2.5884  2.5815  2.0732
  2.0732  2.1358  2.1358  1.6607  1.6607  0.6401  0.6401  0.9114  0.9114  1.1334
  1.1334  1.1467  1.1467  0.6504  0.6504  0.6281  0.6281  0.7714  0.6788  0.5542
  0.5542  0.4909  0.1494  0.1494  0.2717  0.2655  0.0126  0.0126  0.0028  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.70899390
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.26758288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14585737
  PAW double counting   =     10801.69558809   -10826.57021808
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.17793782
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40088861 eV

  energy without entropy =     -237.40088861  energy(sigma->0) =     -237.40088861


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time      1.9791: real time      1.9900
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     43.6007: real time     43.9116
 BZINTS: Fermi energy:   -5.494123;  120.000000 electrons
         Band energy:-0.159404E+04;  BLOECHL correction:   -0.015535
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4718: real time      4.5041
    MIXING:  cpu time      0.2766: real time      0.2784
    --------------------------------------------
      LOOP:  cpu time     50.3432: real time     50.6991

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.9584657E-03  (-0.7961408E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4902202 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454316      0.000000     -0.688183 electrons x Angstroem
 Tr[quadrupol]     -1419.220650

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182180 eV
 added-field ion interaction         16.543709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97756E-01    rms(broyden)= 0.97756E-01
  rms(prec ) = 0.12078E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4794
  7.0819  4.4342  3.3323  3.4182  3.4182  2.7402  2.7402  2.7777  2.5642  1.1427
  1.1427  2.1419  2.1419  2.0464  2.0464  1.5829  1.5829  1.5477  1.2501  1.2501
  1.1051  1.1051  0.6442  0.6442  0.8387  0.8387  0.6361  0.6361  0.7405  0.5341
  0.5341  0.6563  0.5766  0.2823  0.1304  0.1304  0.2176  0.0094  0.0094  0.0048
  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80606182
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.49796323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14353155
  PAW double counting   =     10801.64912643   -10826.52363673
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.04337771
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40184708 eV

  energy without entropy =     -237.40184708  energy(sigma->0) =     -237.40184708


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time      1.9719: real time      1.9838
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.5999: real time     47.9848
 BZINTS: Fermi energy:   -5.495769;  120.000000 electrons
         Band energy:-0.159427E+04;  BLOECHL correction:   -0.015877
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4896: real time      4.5151
    MIXING:  cpu time      0.2859: real time      0.2874
    --------------------------------------------
      LOOP:  cpu time     54.3616: real time     54.7855

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5960761E-03  (-0.2056270E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4859307 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455563      0.000000     -0.688773 electrons x Angstroem
 Tr[quadrupol]     -1419.042086

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182492 eV
 added-field ion interaction         16.557898 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10985E+00    rms(broyden)= 0.10985E+00
  rms(prec ) = 0.13700E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4535
  6.6099  4.2828  3.3406  3.3425  3.3425  2.8185  2.8185  2.9153  2.5763  1.2384
  1.2384  2.0571  2.0571  1.9844  1.9844  1.6177  1.6177  1.6152  0.7167  0.7167
  1.2494  1.2494  1.1496  1.1496  0.8726  0.8726  0.2728  0.6027  0.6027  0.7192
  0.6314  0.6314  0.5179  0.5179  0.4191  0.3037  0.3037  0.0706  0.0112  0.0000
  0.0044  0.0044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81993832
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.28191509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14266978
  PAW double counting   =     10801.58206470   -10826.45653094
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.27308073
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40244316 eV

  energy without entropy =     -237.40244316  energy(sigma->0) =     -237.40244316


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time      1.9796: real time      1.9907
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     38.7795: real time     39.0576
 BZINTS: Fermi energy:   -5.494209;  120.000000 electrons
         Band energy:-0.159421E+04;  BLOECHL correction:   -0.016429
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4840: real time      4.5116
    MIXING:  cpu time      0.2951: real time      0.2965
    --------------------------------------------
      LOOP:  cpu time     45.5528: real time     45.8713

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2297291E-02  (-0.1457857E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4806335 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455501      0.000000     -0.688744 electrons x Angstroem
 Tr[quadrupol]     -1419.067466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182477 eV
 added-field ion interaction         16.557187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12571E+00    rms(broyden)= 0.12571E+00
  rms(prec ) = 0.16004E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4027
  5.5610  4.2105  2.4660  2.4660  3.4451  3.4451  2.8772  2.8772  2.6718  2.6718
  0.9189  2.1075  2.1075  1.6205  1.6205  1.8513  1.5114  1.5114  1.5025  1.5025
  1.1025  1.1025  0.8181  0.8181  0.8344  0.8344  0.5937  0.5937  0.7324  0.5709
  0.5709  0.6156  0.5725  0.5725  0.2213  0.3115  0.1777  0.1777  0.1263  0.0068
  0.0002  0.0082  0.0082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81924259
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.35125069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14274666
  PAW double counting   =     10801.62030296   -10826.49481959
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.20537317
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40474045 eV

  energy without entropy =     -237.40474045  energy(sigma->0) =     -237.40474045


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time      1.9757: real time      1.9881
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     39.0331: real time     39.3156
 BZINTS: Fermi energy:   -5.494395;  120.000000 electrons
         Band energy:-0.159410E+04;  BLOECHL correction:   -0.015994
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4817: real time      4.5117
    MIXING:  cpu time      0.3002: real time      0.3019
    --------------------------------------------
      LOOP:  cpu time     45.8049: real time     46.1315

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.1685300E-03  (-0.1455236E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4830106 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455524      0.000000     -0.688755 electrons x Angstroem
 Tr[quadrupol]     -1419.178273

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182482 eV
 added-field ion interaction         16.557446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11559E+00    rms(broyden)= 0.11559E+00
  rms(prec ) = 0.14924E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3947
  5.5553  4.1809  2.3181  2.3181  3.4691  2.6970  2.6970  3.0501  3.0501  1.0144
  2.4054  2.3421  2.3421  1.8049  1.8049  1.3266  1.3266  1.6344  1.5448  1.5448
  1.3600  1.3600  1.1053  0.6360  0.6360  0.9024  0.9024  0.2184  0.2184  0.4860
  0.4860  0.6027  0.6027  0.7216  0.6243  0.6243  0.6155  0.4064  0.2043  0.2043
  0.0088  0.0088  0.0045  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81949638
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.46094842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14335975
  PAW double counting   =     10801.60798786   -10826.48252902
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.09634926
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40457192 eV

  energy without entropy =     -237.40457192  energy(sigma->0) =     -237.40457192


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time      1.9662: real time      1.9934
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     39.6434: real time     39.9617
 BZINTS: Fermi energy:   -5.494429;  120.000000 electrons
         Band energy:-0.159421E+04;  BLOECHL correction:   -0.016267
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4801: real time      4.5073
    MIXING:  cpu time      0.2820: real time      0.2834
    --------------------------------------------
      LOOP:  cpu time     46.3873: real time     46.7614

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.3090293E-03  (-0.2102771E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4810862 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455240      0.000000     -0.688620 electrons x Angstroem
 Tr[quadrupol]     -1419.018706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182411 eV
 added-field ion interaction         16.554215 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12321E+00    rms(broyden)= 0.12321E+00
  rms(prec ) = 0.15713E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3261
  3.3339  4.5826  4.3066  2.4368  3.1346  2.7962  2.7962  2.4473  2.4473  0.9720
  0.9720  1.1205  1.1205  1.9308  1.9308  1.1759  1.1759  1.7029  1.6936  1.4262
  0.8336  0.8336  0.7725  0.7725  0.9507  0.9507  0.6760  0.6760  0.7173  0.1245
  0.1245  0.5915  0.5545  0.3476  0.3476  0.2288  0.0141  0.0010  0.0088  0.0152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81633645
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.33846362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14293983
  PAW double counting   =     10801.60980713   -10826.48440103
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.21489244
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40426289 eV

  energy without entropy =     -237.40426289  energy(sigma->0) =     -237.40426289


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time      1.9806: real time      1.9917
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     44.4595: real time     44.7972
 BZINTS: Fermi energy:   -5.516890;  120.000000 electrons
         Band energy:-0.159598E+04;  BLOECHL correction:   -0.007964
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      4.4423: real time      4.4667
    MIXING:  cpu time      0.2677: real time      0.2695
    --------------------------------------------
      LOOP:  cpu time     51.1642: real time     51.5393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.2256356E-01  (-0.8473963E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4997211 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456757      0.000000     -0.689338 electrons x Angstroem
 Tr[quadrupol]     -1417.933465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182792 eV
 added-field ion interaction         16.571479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55186E-01    rms(broyden)= 0.55185E-01
  rms(prec ) = 0.69004E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3315
  3.3271  4.4383  4.4383  2.3749  3.1962  2.7652  2.7652  2.4615  2.4615  1.9305
  1.9305  1.3119  1.3119  0.9635  0.8137  0.8137  1.7570  1.7570  1.2859  1.2859
  1.3113  0.8965  0.8965  1.0956  0.9691  0.9691  0.6970  0.6970  0.5759  0.5759
  0.5644  0.5644  0.5498  0.3302  0.1899  0.1899  0.0905  0.0137  0.0137  0.0007
  0.0087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83321978
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.55974989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13831063
  PAW double counting   =     10801.46131038   -10826.33552482
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.98367620
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38169932 eV

  energy without entropy =     -237.38169932  energy(sigma->0) =     -237.38169932


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time      1.9806: real time      1.9915
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     50.9362: real time     51.3167
 BZINTS: Fermi energy:   -5.516068;  120.000000 electrons
         Band energy:-0.159585E+04;  BLOECHL correction:   -0.008232
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4214: real time      4.4592
    MIXING:  cpu time      0.2864: real time      0.2880
    --------------------------------------------
      LOOP:  cpu time     57.6391: real time     58.0700

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2038498E-02  (-0.8962091E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5001721 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454139      0.000000     -0.688099 electrons x Angstroem
 Tr[quadrupol]     -1417.813346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182135 eV
 added-field ion interaction         16.541694 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53528E-01    rms(broyden)= 0.53528E-01
  rms(prec ) = 0.67215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3247
  4.7503  2.7330  4.2910  2.2895  1.6454  3.1934  2.4443  2.4443  2.7569  2.7569
  1.3337  1.3337  0.7315  0.7315  1.8369  1.8369  1.4113  1.4113  1.8022  1.8022
  1.5506  0.8747  0.8747  0.8037  0.8037  1.0264  1.0264  0.9796  0.2413  0.2413
  0.5095  0.5095  0.6023  0.6023  0.5930  0.4516  0.1948  0.1948  0.0076  0.0089
  0.0043  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80409133
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.66298399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13856149
  PAW double counting   =     10801.48611613   -10826.36026846
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.84958812
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37966083 eV

  energy without entropy =     -237.37966083  energy(sigma->0) =     -237.37966083


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time      1.9820: real time      1.9929
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.7586: real time     45.1635
 BZINTS: Fermi energy:   -5.527852;  120.000000 electrons
         Band energy:-0.159717E+04;  BLOECHL correction:   -0.007443
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      4.4426: real time      4.4686
    MIXING:  cpu time      0.2927: real time      0.2947
    --------------------------------------------
      LOOP:  cpu time     51.4898: real time     51.9336

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5524427E-02  (-0.8404485E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4983198 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.466957      0.000000     -0.694165 electrons x Angstroem
 Tr[quadrupol]     -1418.052377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185360 eV
 added-field ion interaction         16.687504 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42489E-01    rms(broyden)= 0.42489E-01
  rms(prec ) = 0.59931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3361
  4.6999  4.3012  2.7583  2.5469  2.5469  2.9623  2.8849  2.8849  2.4692  2.4692
  1.4232  1.4232  2.0745  1.9352  1.5974  1.5974  1.3708  1.3708  1.6726  0.6209
  0.6209  1.1606  1.1606  0.9946  0.9946  0.7835  0.7835  0.7361  0.7361  0.2954
  0.2954  0.4376  0.4376  0.4673  0.4673  0.5956  0.5396  0.1970  0.0927  0.0175
  0.0175  0.0091  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.94667624
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.48343746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13540215
  PAW double counting   =     10801.43173635   -10826.30603284
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.17394049
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38518525 eV

  energy without entropy =     -237.38518525  energy(sigma->0) =     -237.38518525


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time      1.9830: real time      1.9938
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.2978: real time     46.6331
 BZINTS: Fermi energy:   -5.536167;  120.000000 electrons
         Band energy:-0.159776E+04;  BLOECHL correction:   -0.011686
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4528: real time      4.4814
    MIXING:  cpu time      0.3062: real time      0.3082
    --------------------------------------------
      LOOP:  cpu time     53.0542: real time     53.4309

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1390856E-01  (-0.2258427E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4866817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.477551      0.000000     -0.699178 electrons x Angstroem
 Tr[quadrupol]     -1418.323351

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188048 eV
 added-field ion interaction         16.808025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89227E-01    rms(broyden)= 0.89227E-01
  rms(prec ) = 0.12407E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3260
  5.0082  2.9586  4.1457  2.1540  2.1540  3.0714  3.0714  2.7592  2.5884  2.5884
  1.5028  1.5028  2.1213  1.6310  1.6310  1.4137  1.4137  1.6786  0.7630  0.7630
  1.3699  1.3699  1.0125  1.0125  0.9083  0.9083  0.5577  0.5577  0.7061  0.7061
  0.6314  0.6314  0.2434  0.2434  0.5068  0.5068  0.5817  0.5406  0.1984  0.1984
  0.0171  0.0066  0.0066  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.06451017
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.02874857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13731574
  PAW double counting   =     10801.44348893   -10826.31767435
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.76239654
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39909381 eV

  energy without entropy =     -237.39909381  energy(sigma->0) =     -237.39909381


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time      1.9814: real time      1.9937
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     46.2633: real time     46.6065
 BZINTS: Fermi energy:   -5.536567;  120.000000 electrons
         Band energy:-0.159778E+04;  BLOECHL correction:   -0.011919
       DOS:  cpu time      0.0092: real time      0.0093
    CHARGE:  cpu time      4.4854: real time      4.5118
    MIXING:  cpu time      0.2824: real time      0.2841
    --------------------------------------------
      LOOP:  cpu time     53.0276: real time     53.4114

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2086976E-02  (-0.5319656E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4857728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.479080      0.000000     -0.699901 electrons x Angstroem
 Tr[quadrupol]     -1418.363596

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188437 eV
 added-field ion interaction         16.825414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92755E-01    rms(broyden)= 0.92755E-01
  rms(prec ) = 0.12876E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3320
  5.6044  2.6161  2.6161  3.0589  3.0589  2.8939  2.8939  2.8710  1.5017  1.5938
  1.5938  2.0309  2.0309  2.1139  1.8888  1.1006  1.1006  1.4417  1.2837  1.2837
  0.7167  0.7167  0.9871  0.9871  0.3565  0.3565  0.1993  0.7066  0.7066  0.6393
  0.6393  0.4633  0.4633  0.4157  0.2439  0.0770  0.0160  0.0012  0.0024  0.0077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.08150982
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.03231458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13734597
  PAW double counting   =     10801.41777117   -10826.29186641
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.77803756
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40118079 eV

  energy without entropy =     -237.40118079  energy(sigma->0) =     -237.40118079


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time      1.9916: real time      2.0026
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     42.9554: real time     43.2638
 BZINTS: Fermi energy:   -5.533174;  120.000000 electrons
         Band energy:-0.159745E+04;  BLOECHL correction:   -0.007222
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      4.4381: real time      4.4638
    MIXING:  cpu time      0.2759: real time      0.2778
    --------------------------------------------
      LOOP:  cpu time     49.6765: real time     50.0237

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.1604448E-01  (-0.3471713E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4986628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.472899      0.000000     -0.696977 electrons x Angstroem
 Tr[quadrupol]     -1418.243581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186865 eV
 added-field ion interaction         16.755101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41032E-01    rms(broyden)= 0.41032E-01
  rms(prec ) = 0.58340E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3210
  5.4925  2.3825  2.3825  3.4326  3.4326  2.9900  2.9900  1.5194  1.6953  1.6953
  2.6945  1.9625  1.9625  2.1152  1.2064  1.2064  1.5014  1.5014  1.3836  1.3836
  0.7274  0.7274  1.0198  1.0198  0.2789  0.2789  0.7896  0.7896  0.6013  0.6013
  0.6198  0.6198  0.3811  0.3811  0.2486  0.0462  0.0522  0.0174  0.0174  0.0006
  0.0111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.01276810
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.27482563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13656250
  PAW double counting   =     10801.29012843   -10826.16418503
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.44999547
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38513630 eV

  energy without entropy =     -237.38513630  energy(sigma->0) =     -237.38513630


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time      1.9893: real time      2.0004
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     42.9020: real time     43.2631
 BZINTS: Fermi energy:   -5.531801;  120.000000 electrons
         Band energy:-0.159717E+04;  BLOECHL correction:   -0.007709
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4408: real time      4.4669
    MIXING:  cpu time      0.2795: real time      0.2814
    --------------------------------------------
      LOOP:  cpu time     49.6261: real time     50.0264

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.4406112E-02  (-0.2007862E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5008658 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.469484      0.000000     -0.695361 electrons x Angstroem
 Tr[quadrupol]     -1418.334975

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186000 eV
 added-field ion interaction         16.716256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54608E-01    rms(broyden)= 0.54608E-01
  rms(prec ) = 0.67185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3243
  5.4928  3.5263  3.5263  2.1442  2.1442  1.8220  3.0133  3.0133  2.7285  1.4214
  1.4214  2.2021  2.2021  2.0983  1.1178  1.1178  1.4323  1.4323  1.5815  1.5815
  0.4259  1.1857  1.1857  0.7797  0.7797  0.8734  0.8734  0.2147  0.7349  0.6380
  0.6380  0.5409  0.5409  0.2876  0.2876  0.2699  0.2699  0.0515  0.0041  0.0041
  0.0020  0.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.97478903
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.51273547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13791028
  PAW double counting   =     10801.33009898   -10826.20420923
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.17099458
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38073019 eV

  energy without entropy =     -237.38073019  energy(sigma->0) =     -237.38073019


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time      1.9913: real time      2.0020
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     40.8745: real time     41.1631
 BZINTS: Fermi energy:   -5.535489;  120.000000 electrons
         Band energy:-0.159762E+04;  BLOECHL correction:   -0.007600
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      4.4549: real time      4.4797
    MIXING:  cpu time      0.2925: real time      0.2943
    --------------------------------------------
      LOOP:  cpu time     47.6259: real time     47.9520

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.5273073E-03  (-0.6079940E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5008613 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.471903      0.000000     -0.696505 electrons x Angstroem
 Tr[quadrupol]     -1418.136278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186613 eV
 added-field ion interaction         16.743774 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54752E-01    rms(broyden)= 0.54752E-01
  rms(prec ) = 0.67292E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3194
  5.3729  2.2630  3.5440  3.5440  1.9544  1.9544  2.8054  2.8054  2.7317  2.2967
  2.2967  1.3434  1.3434  1.7893  1.7893  2.0173  1.6490  1.6490  0.5534  1.2544
  1.2544  1.0680  1.0680  0.7393  0.7393  0.9289  0.9289  0.2497  0.7613  0.6478
  0.6478  0.6462  0.5222  0.5222  0.1606  0.2248  0.2248  0.2327  0.1802  0.0186
  0.0043  0.0043  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.00169367
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.09289573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13722649
  PAW double counting   =     10801.31765631   -10826.19173007
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.61761897
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38125750 eV

  energy without entropy =     -237.38125750  energy(sigma->0) =     -237.38125750


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time      1.9886: real time      1.9991
    SETDIJ:  cpu time      0.2238: real time      0.2247
     EDDAV:  cpu time     40.1551: real time     40.4576
 BZINTS: Fermi energy:   -5.533765;  120.000000 electrons
         Band energy:-0.159743E+04;  BLOECHL correction:   -0.007612
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4412: real time      4.4720
    MIXING:  cpu time      0.3023: real time      0.3043
    --------------------------------------------
      LOOP:  cpu time     47.1193: real time     47.4662

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.8593277E-05  (-0.1596849E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5007950 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.471069      0.000000     -0.696111 electrons x Angstroem
 Tr[quadrupol]     -1418.229112

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186401 eV
 added-field ion interaction         16.734284 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54762E-01    rms(broyden)= 0.54762E-01
  rms(prec ) = 0.67382E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3768
  5.2459  2.7860  3.3946  3.3946  3.4983  3.4983  2.0076  2.0076  2.9756  2.9756
  2.4675  2.1449  2.1449  1.2070  1.2070  1.9109  0.5617  1.5524  1.5524  1.3201
  1.3201  1.1435  1.1435  0.2338  0.7250  0.7250  0.8944  0.8944  0.7537  0.7432
  0.7432  0.6614  0.6614  0.5155  0.5155  0.2915  0.2915  0.1937  0.1937  0.0639
  0.0073  0.0073  0.0005  0.0050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.99241521
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.27199159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13747752
  PAW double counting   =     10801.34314728   -10826.21719828
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.42952705
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38126609 eV

  energy without entropy =     -237.38126609  energy(sigma->0) =     -237.38126609


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time      1.9876: real time      1.9991
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.5754: real time     40.8716
 BZINTS: Fermi energy:   -5.528550;  120.000000 electrons
         Band energy:-0.159684E+04;  BLOECHL correction:   -0.007454
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4477: real time      4.4737
    MIXING:  cpu time      0.2824: real time      0.2844
    --------------------------------------------
      LOOP:  cpu time     47.3072: real time     47.6430

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.1730729E-02  (-0.2348298E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5003717 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468584      0.000000     -0.694935 electrons x Angstroem
 Tr[quadrupol]     -1418.516942

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185772 eV
 added-field ion interaction         16.706013 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54299E-01    rms(broyden)= 0.54299E-01
  rms(prec ) = 0.67653E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3494
  5.2905  2.2831  3.4236  3.4236  2.6572  2.6572  3.0136  1.8150  1.8150  1.4523
  1.4523  2.2725  2.0873  2.0873  1.7631  1.7631  0.8512  0.8512  1.4697  1.1638
  1.1638  0.2971  1.2785  0.5473  0.5473  0.9065  0.9065  0.8411  0.8022  0.8022
  0.5335  0.5335  0.4090  0.4090  0.2185  0.1408  0.0215  0.0215  0.0019  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.96477421
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.83615393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13801552
  PAW double counting   =     10801.41393524   -10826.28792936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.84004931
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38299682 eV

  energy without entropy =     -237.38299682  energy(sigma->0) =     -237.38299682


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time      1.9796: real time      1.9907
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     46.8976: real time     47.2307
 BZINTS: Fermi energy:   -5.527492;  120.000000 electrons
         Band energy:-0.159776E+04;  BLOECHL correction:   -0.008155
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4489: real time      4.4743
    MIXING:  cpu time      0.2731: real time      0.2749
    --------------------------------------------
      LOOP:  cpu time     53.6140: real time     53.9854

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.6380789E-02  (-0.3282629E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4973934 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460520      0.000000     -0.691119 electrons x Angstroem
 Tr[quadrupol]     -1418.013124

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183737 eV
 added-field ion interaction         16.614280 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44043E-01    rms(broyden)= 0.44043E-01
  rms(prec ) = 0.63075E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3550
  5.3146  2.2924  3.5936  2.3857  2.3857  2.6044  2.6044  3.0708  3.0708  2.2764
  1.5142  1.5142  2.0641  2.0641  0.8694  0.8694  1.6674  1.6674  1.5728  1.3959
  1.1605  1.1605  0.2416  0.9130  0.9130  0.9393  0.8486  0.8486  0.5912  0.5912
  0.3130  0.3130  0.5390  0.4734  0.4734  0.0883  0.2304  0.0966  0.0159  0.0047
  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87507536
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.81523182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13619721
  PAW double counting   =     10801.62432009   -10826.49928937
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.76209831
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37661603 eV

  energy without entropy =     -237.37661603  energy(sigma->0) =     -237.37661603


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time      1.9788: real time      1.9894
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.6082: real time     50.0086
 BZINTS: Fermi energy:   -5.537029;  120.000000 electrons
         Band energy:-0.159891E+04;  BLOECHL correction:   -0.008437
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4492: real time      4.4805
    MIXING:  cpu time      0.2828: real time      0.2845
    --------------------------------------------
      LOOP:  cpu time     56.3333: real time     56.7773

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.8518169E-02  (-0.2397827E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4973054 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458013      0.000000     -0.689932 electrons x Angstroem
 Tr[quadrupol]     -1417.327474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183107 eV
 added-field ion interaction         16.585759 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42761E-01    rms(broyden)= 0.42760E-01
  rms(prec ) = 0.61117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3552
  5.4325  2.9484  2.9484  2.3475  3.4239  3.1054  3.1054  2.4789  2.4789  2.2079
  2.0854  2.0854  1.4725  1.4725  1.7714  1.7714  0.8136  0.8136  1.5869  1.1174
  1.1174  1.2085  1.0891  0.8735  0.8735  0.1837  0.1837  0.9091  0.8720  0.6056
  0.6056  0.6592  0.5290  0.5290  0.3562  0.3562  0.1967  0.1967  0.0896  0.0101
  0.0062  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84718498
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.62943729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13289529
  PAW double counting   =     10801.52917775   -10826.40400317
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.90832623
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36809786 eV

  energy without entropy =     -237.36809786  energy(sigma->0) =     -237.36809786


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time      1.9849: real time      1.9982
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     47.5344: real time     47.8684
 BZINTS: Fermi energy:   -5.536976;  120.000000 electrons
         Band energy:-0.159891E+04;  BLOECHL correction:   -0.008440
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4544: real time      4.4804
    MIXING:  cpu time      0.2921: real time      0.2936
    --------------------------------------------
      LOOP:  cpu time     54.2802: real time     54.6549

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.1245436E-03  (-0.4363899E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4972980 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457880      0.000000     -0.689870 electrons x Angstroem
 Tr[quadrupol]     -1417.321688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183074 eV
 added-field ion interaction         16.584251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42825E-01    rms(broyden)= 0.42825E-01
  rms(prec ) = 0.61172E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3309
  5.3560  2.3401  2.8435  2.8435  3.5091  3.5091  2.6449  2.6449  3.0684  1.1174
  1.1174  2.2092  1.9272  1.9272  1.7817  1.7817  1.0994  1.0994  1.5803  1.1518
  1.1518  1.2167  1.0569  0.9003  0.9003  0.7226  0.7226  0.8594  0.8594  0.6582
  0.5732  0.5732  0.3545  0.3545  0.2284  0.2284  0.0831  0.1101  0.0489  0.0489
  0.0108  0.0146  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84570989
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.62620830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13290204
  PAW double counting   =     10801.52875730   -10826.40358368
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.90996138
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36797332 eV

  energy without entropy =     -237.36797332  energy(sigma->0) =     -237.36797332


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time      1.9788: real time      1.9898
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     40.1781: real time     40.4657
 BZINTS: Fermi energy:   -5.537298;  120.000000 electrons
         Band energy:-0.159894E+04;  BLOECHL correction:   -0.008435
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4291: real time      4.4664
    MIXING:  cpu time      0.3000: real time      0.3018
    --------------------------------------------
      LOOP:  cpu time     46.9006: real time     47.2384

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.5724842E-04  (-0.3438978E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4973217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457981      0.000000     -0.689917 electrons x Angstroem
 Tr[quadrupol]     -1417.315558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183099 eV
 added-field ion interaction         16.585400 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42787E-01    rms(broyden)= 0.42787E-01
  rms(prec ) = 0.61111E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3240
  5.4542  2.5464  2.6814  2.6814  3.5028  3.5028  2.7362  2.7362  3.0897  1.0991
  1.0991  2.2203  2.0443  2.0443  1.7554  1.7554  1.5148  1.3039  1.3039  0.9267
  0.9267  1.1491  1.1491  0.2130  0.2130  0.9153  0.9153  0.7380  0.7380  0.8434
  0.8434  0.2288  0.2288  0.3868  0.3868  0.5593  0.5593  0.5812  0.3875  0.1871
  0.0890  0.0084  0.0096  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84683371
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.60136748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13284935
  PAW double counting   =     10801.52131734   -10826.39614816
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.93592614
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36803057 eV

  energy without entropy =     -237.36803057  energy(sigma->0) =     -237.36803057


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time      1.9796: real time      1.9931
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     39.0804: real time     39.3603
 BZINTS: Fermi energy:   -5.537282;  120.000000 electrons
         Band energy:-0.159893E+04;  BLOECHL correction:   -0.008433
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4617: real time      4.4873
    MIXING:  cpu time      0.2752: real time      0.2765
    --------------------------------------------
      LOOP:  cpu time     45.8129: real time     46.1332

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.3984638E-04  (-0.9579545E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4973203 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457987      0.000000     -0.689920 electrons x Angstroem
 Tr[quadrupol]     -1417.315989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183101 eV
 added-field ion interaction         16.585469 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42796E-01    rms(broyden)= 0.42796E-01
  rms(prec ) = 0.61121E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3219
  4.4840  3.3567  3.3567  3.9429  2.8918  2.8918  2.4080  2.4080  1.4747  1.4747
  2.4444  2.0257  2.0257  1.4500  1.4500  1.4368  1.4368  1.2492  1.2492  0.4700
  0.4700  0.9146  0.9146  0.9717  0.9717  0.6026  0.6026  0.6992  0.4623  0.4656
  0.4656  0.3067  0.3067  0.3368  0.3368  0.0486  0.0486  0.0177  0.0005  0.0066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84690127
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.60390192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13285482
  PAW double counting   =     10801.52018515   -10826.39501443
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.93350612
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36807042 eV

  energy without entropy =     -237.36807042  energy(sigma->0) =     -237.36807042


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time      1.9778: real time      1.9883
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     45.9805: real time     46.3659
 BZINTS: Fermi energy:   -5.512833;  120.000000 electrons
         Band energy:-0.159651E+04;  BLOECHL correction:   -0.008040
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4539: real time      4.4893
    MIXING:  cpu time      0.2725: real time      0.2750
    --------------------------------------------
      LOOP:  cpu time     52.6988: real time     53.1327

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1419512E-01  (-0.2222414E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4915979 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452267      0.000000     -0.687214 electrons x Angstroem
 Tr[quadrupol]     -1418.379036

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181667 eV
 added-field ion interaction         16.520401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70638E-01    rms(broyden)= 0.70637E-01
  rms(prec ) = 0.90765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3288
  3.7819  3.7819  4.0913  4.0913  2.9861  2.9861  2.3581  2.3581  1.4773  1.4773
  2.1356  2.0193  2.0193  1.2918  1.2918  1.4745  1.4745  1.4057  1.4057  0.5510
  0.5510  1.0687  1.0687  0.7614  0.7614  0.8423  0.8423  0.6117  0.6117  0.4860
  0.4860  0.3820  0.3820  0.4478  0.3380  0.1657  0.1657  0.0322  0.0153  0.0002
  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78326730
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.98433478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13851385
  PAW double counting   =     10801.51288859   -10826.38761899
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.50939230
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38226553 eV

  energy without entropy =     -237.38226553  energy(sigma->0) =     -237.38226553


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time      1.9797: real time      1.9925
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.9238: real time     50.2913
 BZINTS: Fermi energy:   -5.512616;  120.000000 electrons
         Band energy:-0.159654E+04;  BLOECHL correction:   -0.016207
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      4.4582: real time      4.4869
    MIXING:  cpu time      0.2819: real time      0.2846
    --------------------------------------------
      LOOP:  cpu time     56.6573: real time     57.0690

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1556140E-01  (-0.5746388E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4854715 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457277      0.000000     -0.689584 electrons x Angstroem
 Tr[quadrupol]     -1418.310380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182922 eV
 added-field ion interaction         16.577390 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96266E-01    rms(broyden)= 0.96266E-01
  rms(prec ) = 0.12314E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3051
  4.4119  4.1588  3.2878  3.2878  2.9075  2.9075  1.4363  1.4363  2.0194  2.0194
  2.2372  2.0121  2.0121  0.7906  1.7928  1.4535  1.4535  1.5537  1.5537  1.2704
  1.2704  0.9917  0.9917  0.4145  0.4145  0.9769  0.8412  0.8412  0.4335  0.4335
  0.6061  0.6061  0.4815  0.4815  0.4418  0.3307  0.0952  0.0952  0.0432  0.0035
  0.0035  0.0134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83900005
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.02664304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14034516
  PAW double counting   =     10801.22102227   -10826.09594560
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.54001657
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39782694 eV

  energy without entropy =     -237.39782694  energy(sigma->0) =     -237.39782694


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time      1.9743: real time      1.9872
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.4006: real time     45.7468
 BZINTS: Fermi energy:   -5.493281;  120.000000 electrons
         Band energy:-0.159479E+04;  BLOECHL correction:   -0.017926
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4502: real time      4.4778
    MIXING:  cpu time      0.2942: real time      0.2961
    --------------------------------------------
      LOOP:  cpu time     52.1337: real time     52.5224

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4718983E-02  (-0.6908669E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4815907 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452500      0.000000     -0.687324 electrons x Angstroem
 Tr[quadrupol]     -1419.068805

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181725 eV
 added-field ion interaction         16.523050 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12104E+00    rms(broyden)= 0.12104E+00
  rms(prec ) = 0.15189E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3068
  4.3156  4.2368  2.1599  2.9184  2.9184  2.7318  2.7318  2.9215  2.9215  2.2566
  0.8734  1.4344  1.4344  1.9999  1.7842  1.7842  1.7627  1.5123  1.5123  0.6804
  0.6804  0.9508  0.9508  1.1146  0.8695  0.8695  0.8380  0.6947  0.6028  0.6028
  0.5065  0.5065  0.3260  0.3260  0.3765  0.3765  0.2836  0.1848  0.1848  0.0269
  0.0197  0.0012  0.0089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78585734
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.73061263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14331087
  PAW double counting   =     10801.63006866   -10826.50527714
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.79030383
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40254592 eV

  energy without entropy =     -237.40254592  energy(sigma->0) =     -237.40254592


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time      1.9800: real time      1.9926
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     48.3846: real time     48.7636
 BZINTS: Fermi energy:   -5.493147;  120.000000 electrons
         Band energy:-0.159484E+04;  BLOECHL correction:   -0.018032
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4629: real time      4.4875
    MIXING:  cpu time      0.3034: real time      0.3054
    --------------------------------------------
      LOOP:  cpu time     55.1463: real time     55.5645

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.5899276E-03  (-0.1191603E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4821248 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.453071      0.000000     -0.687594 electrons x Angstroem
 Tr[quadrupol]     -1419.051086

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181868 eV
 added-field ion interaction         16.529540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11911E+00    rms(broyden)= 0.11911E+00
  rms(prec ) = 0.14930E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2968
  4.2477  4.2477  3.2310  3.2310  1.8551  1.8551  2.9139  2.9139  2.4662  2.4662
  1.5487  1.5487  2.0839  2.0839  1.8496  1.8496  1.6495  1.3832  1.3832  0.5653
  0.5653  1.0109  1.0109  1.0265  0.9223  0.8358  0.8358  0.4343  0.4343  0.6811
  0.6091  0.6091  0.4763  0.4763  0.4270  0.4270  0.2391  0.2391  0.1711  0.1711
  0.0664  0.0135  0.0014  0.0034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.79220536
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.68271696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14275042
  PAW double counting   =     10801.71765284   -10826.59288535
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.84337310
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40195599 eV

  energy without entropy =     -237.40195599  energy(sigma->0) =     -237.40195599


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time      1.9848: real time      1.9956
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     42.3942: real time     42.7060
 BZINTS: Fermi energy:   -5.497969;  120.000000 electrons
         Band energy:-0.159559E+04;  BLOECHL correction:   -0.018247
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4644: real time      4.4911
    MIXING:  cpu time      0.2812: real time      0.2826
    --------------------------------------------
      LOOP:  cpu time     49.1392: real time     49.4900

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) : 0.2473389E-02  (-0.2159764E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4864166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460820      0.000000     -0.691261 electrons x Angstroem
 Tr[quadrupol]     -1418.899486

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183813 eV
 added-field ion interaction         16.617694 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10664E+00    rms(broyden)= 0.10664E+00
  rms(prec ) = 0.13140E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2894
  4.2833  3.5337  3.5337  2.3444  2.3444  2.9936  2.4087  2.4087  2.2927  2.2927
  2.2924  2.2344  2.2344  1.1794  1.1794  1.4241  1.4241  1.1099  1.0140  1.0140
  0.8227  0.8227  0.7175  0.7175  0.2748  0.5043  0.5043  0.2986  0.2986  0.7191
  0.5425  0.5425  0.4557  0.3205  0.3205  0.1046  0.0565  0.0065  0.0033  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87841377
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.01560155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14029683
  PAW double counting   =     10802.04477367   -10826.92011036
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.59166576
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39948260 eV

  energy without entropy =     -237.39948260  energy(sigma->0) =     -237.39948260


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time      1.9835: real time      1.9943
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     47.4571: real time     47.8508
 BZINTS: Fermi energy:   -5.513082;  120.000000 electrons
         Band energy:-0.159713E+04;  BLOECHL correction:   -0.017973
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4884: real time      4.5142
    MIXING:  cpu time      0.2716: real time      0.2731
    --------------------------------------------
      LOOP:  cpu time     54.2158: real time     54.6477

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1094459E-01  (-0.2344602E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4743938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.472103      0.000000     -0.696600 electrons x Angstroem
 Tr[quadrupol]     -1418.745336

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186663 eV
 added-field ion interaction         16.746047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15362E+00    rms(broyden)= 0.15362E+00
  rms(prec ) = 0.19392E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2437
  4.0418  4.0418  3.4004  3.4004  1.5729  1.5729  2.4138  2.4138  1.9830  1.9830
  2.3473  2.1367  2.1367  1.0233  1.0233  0.9585  0.9585  1.2822  1.2822  1.3607
  1.1973  0.4469  0.4469  0.8893  0.8893  0.6433  0.6433  0.4381  0.4381  0.6692
  0.6692  0.5956  0.5956  0.4218  0.4218  0.0563  0.0902  0.0902  0.0090  0.0057
  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.00391604
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.60878080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13766889
  PAW double counting   =     10802.03983350   -10826.91516778
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.13230785
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41042719 eV

  energy without entropy =     -237.41042719  energy(sigma->0) =     -237.41042719


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time      1.9894: real time      2.0004
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     41.7706: real time     42.0950
 BZINTS: Fermi energy:   -5.514703;  120.000000 electrons
         Band energy:-0.159731E+04;  BLOECHL correction:   -0.017718
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4810: real time      4.5067
    MIXING:  cpu time      0.2785: real time      0.2801
    --------------------------------------------
      LOOP:  cpu time     48.5337: real time     48.8965

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.3421962E-02  (-0.8088883E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4760277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.471673      0.000000     -0.696396 electrons x Angstroem
 Tr[quadrupol]     -1418.590973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186554 eV
 added-field ion interaction         16.741152 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14578E+00    rms(broyden)= 0.14578E+00
  rms(prec ) = 0.18434E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2728
  3.6629  3.6629  3.6598  2.0711  3.4704  2.8036  2.8036  1.4416  2.1319  2.1319
  2.3855  2.3158  2.2202  1.0396  1.0396  1.2802  1.2802  1.5428  1.2688  0.4169
  0.4169  1.1464  0.9984  0.9984  0.6150  0.6150  0.7026  0.7026  0.8469  0.8469
  0.5952  0.5952  0.4385  0.4385  0.3210  0.3210  0.0646  0.0646  0.0896  0.0075
  0.0041  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.99913044
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.42348583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13728211
  PAW double counting   =     10801.99738046   -10826.87268753
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.30903569
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40700523 eV

  energy without entropy =     -237.40700523  energy(sigma->0) =     -237.40700523


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time      1.9898: real time      2.0010
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     45.3955: real time     45.7362
 BZINTS: Fermi energy:   -5.518750;  120.000000 electrons
         Band energy:-0.159790E+04;  BLOECHL correction:   -0.017832
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4791: real time      4.5095
    MIXING:  cpu time      0.2942: real time      0.2963
    --------------------------------------------
      LOOP:  cpu time     52.1732: real time     52.5576

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4232636E-03  (-0.6877563E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4756742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.473617      0.000000     -0.697316 electrons x Angstroem
 Tr[quadrupol]     -1418.219108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187048 eV
 added-field ion interaction         16.763271 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14557E+00    rms(broyden)= 0.14557E+00
  rms(prec ) = 0.18427E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2947
  4.9715  3.4726  3.4726  2.2471  3.2979  2.8778  2.8778  2.3460  2.3460  2.4165
  2.3185  2.3185  1.0584  1.4085  1.4085  0.8950  0.8950  1.4266  1.4266  1.3121
  0.4200  0.4200  1.0954  1.0954  0.7342  0.7342  0.1790  0.6756  0.6756  0.7393
  0.7393  0.6433  0.6433  0.3457  0.3457  0.4475  0.4475  0.0152  0.0065  0.0063
  0.0063  0.2322  0.2322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.02075633
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.84992727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13656144
  PAW double counting   =     10801.88546147   -10826.76078177
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.90390949
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40742849 eV

  energy without entropy =     -237.40742849  energy(sigma->0) =     -237.40742849


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time      1.9864: real time      1.9978
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     48.1481: real time     48.5031
 BZINTS: Fermi energy:   -5.511094;  120.000000 electrons
         Band energy:-0.159732E+04;  BLOECHL correction:   -0.017990
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      4.4405: real time      4.4858
    MIXING:  cpu time      0.3018: real time      0.3042
    --------------------------------------------
      LOOP:  cpu time     54.8913: real time     55.3055

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.1803716E-02  (-0.1479054E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4755859 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468874      0.000000     -0.695072 electrons x Angstroem
 Tr[quadrupol]     -1418.092797

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185845 eV
 added-field ion interaction         16.709315 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14914E+00    rms(broyden)= 0.14914E+00
  rms(prec ) = 0.18692E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2922
  4.8765  3.5950  3.5950  3.3153  3.2495  2.5101  2.5101  2.3368  2.3368  2.3092
  2.3092  1.7768  1.7768  1.2849  1.3007  1.3007  0.5063  0.5063  1.4208  1.3164
  1.3164  0.7980  0.7980  1.0488  1.0488  0.9571  0.7470  0.7470  0.3942  0.3942
  0.7413  0.5913  0.5913  0.5246  0.5246  0.3150  0.3150  0.3751  0.3751  0.0566
  0.0383  0.0157  0.0066  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.96800270
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.38334359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13758479
  PAW double counting   =     10801.74098954   -10826.61620694
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.31706209
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40562478 eV

  energy without entropy =     -237.40562478  energy(sigma->0) =     -237.40562478


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time      1.9878: real time      2.0011
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     48.6507: real time     49.0252
 BZINTS: Fermi energy:   -5.509783;  120.000000 electrons
         Band energy:-0.159719E+04;  BLOECHL correction:   -0.018000
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4764: real time      4.5027
    MIXING:  cpu time      0.2826: real time      0.2840
    --------------------------------------------
      LOOP:  cpu time     55.4120: real time     55.8275

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1585993E-02  (-0.3261307E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4800800 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.467514      0.000000     -0.694428 electrons x Angstroem
 Tr[quadrupol]     -1418.134307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185501 eV
 added-field ion interaction         16.693841 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12797E+00    rms(broyden)= 0.12797E+00
  rms(prec ) = 0.15983E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2795
  4.6180  3.8047  3.8047  3.7231  2.1993  2.9445  2.9445  1.4564  2.5176  1.9775
  1.9775  2.0242  1.3036  1.3036  1.5625  1.5325  1.5325  0.6893  0.6893  0.9007
  0.9007  0.9448  0.3425  0.3425  0.3634  0.3634  0.7872  0.6329  0.6329  0.5942
  0.4712  0.4712  0.4064  0.1642  0.0931  0.0490  0.0522  0.0522  0.0026  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.95287253
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.49437096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13781205
  PAW double counting   =     10801.72366955   -10826.59885765
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.18957511
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40403879 eV

  energy without entropy =     -237.40403879  energy(sigma->0) =     -237.40403879


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time      1.9867: real time      1.9987
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     43.3647: real time     43.6804
 BZINTS: Fermi energy:   -5.513039;  120.000000 electrons
         Band energy:-0.159705E+04;  BLOECHL correction:   -0.017489
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4508: real time      4.4769
    MIXING:  cpu time      0.2749: real time      0.2762
    --------------------------------------------
      LOOP:  cpu time     50.0921: real time     50.4472

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.1080540E-01  (-0.1244108E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4900615 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.459708      0.000000     -0.690735 electrons x Angstroem
 Tr[quadrupol]     -1417.961688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183533 eV
 added-field ion interaction         16.605048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83417E-01    rms(broyden)= 0.83417E-01
  rms(prec ) = 0.10499E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3357
  4.9373  3.6440  3.6440  3.6873  2.0723  2.0723  2.4161  2.4161  3.0106  3.0106
  2.3650  2.0040  1.8492  1.8492  1.5797  1.5797  1.3450  1.3450  0.5449  1.0313
  1.0313  0.4933  0.4933  0.6710  0.6710  0.7299  0.7299  0.6930  0.5964  0.4256
  0.4256  0.4469  0.2798  0.2798  0.1247  0.1247  0.0561  0.0417  0.0417  0.0030
  0.0030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.86604741
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.53599871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13817636
  PAW double counting   =     10801.71275792   -10826.58763404
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.05099314
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39323339 eV

  energy without entropy =     -237.39323339  energy(sigma->0) =     -237.39323339


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time      1.9900: real time      2.0007
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.6043: real time     49.9723
 BZINTS: Fermi energy:   -5.515413;  120.000000 electrons
         Band energy:-0.159716E+04;  BLOECHL correction:   -0.016796
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4668: real time      4.4927
    MIXING:  cpu time      0.2819: real time      0.2838
    --------------------------------------------
      LOOP:  cpu time     56.3579: real time     56.7645

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1793228E-02  (-0.2052727E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4906581 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458196      0.000000     -0.690019 electrons x Angstroem
 Tr[quadrupol]     -1417.696882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183153 eV
 added-field ion interaction         16.587843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79782E-01    rms(broyden)= 0.79782E-01
  rms(prec ) = 0.10092E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3556
  5.4710  3.7296  3.7296  2.5205  2.5205  3.6650  3.1329  3.1329  2.2320  2.2320
  2.5253  2.1258  1.9621  1.9621  1.7371  1.1887  1.1887  1.3309  1.3309  0.4623
  0.5164  0.5164  0.6569  0.6569  0.8134  0.8134  0.7654  0.7654  0.3382  0.3382
  0.5977  0.4587  0.4587  0.4543  0.1212  0.1212  0.1051  0.0194  0.0194  0.0010
  0.0209  0.1969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84922230
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.41016954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13806826
  PAW double counting   =     10801.58140566   -10826.45617518
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.15820247
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39144016 eV

  energy without entropy =     -237.39144016  energy(sigma->0) =     -237.39144016


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time      1.9926: real time      2.0039
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.0053: real time     46.3286
 BZINTS: Fermi energy:   -5.507994;  120.000000 electrons
         Band energy:-0.159625E+04;  BLOECHL correction:   -0.016803
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4663: real time      4.4922
    MIXING:  cpu time      0.2913: real time      0.2932
    --------------------------------------------
      LOOP:  cpu time     52.7692: real time     53.1316

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5462123E-02  (-0.8169472E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4864566 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457635      0.000000     -0.689753 electrons x Angstroem
 Tr[quadrupol]     -1417.843804

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183012 eV
 added-field ion interaction         16.581459 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95268E-01    rms(broyden)= 0.95268E-01
  rms(prec ) = 0.12267E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3716
  5.4152  3.8093  3.8093  2.6486  2.6486  3.4847  3.1137  3.1137  2.2013  2.2013
  2.4531  2.1347  2.0331  2.0331  1.9302  1.3634  1.3634  1.2708  1.2708  1.1314
  1.1314  0.5009  0.5009  0.7317  0.7317  0.7704  0.7704  0.7298  0.6882  0.3714
  0.3714  0.4975  0.4361  0.4361  0.2069  0.2069  0.0966  0.1373  0.1373  0.0433
  0.0433  0.0013  0.0095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84298002
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.32108634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14196086
  PAW double counting   =     10801.38812360   -10826.26307323
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.25021800
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39690228 eV

  energy without entropy =     -237.39690228  energy(sigma->0) =     -237.39690228


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time      2.0006: real time      2.0110
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.7995: real time     48.1540
 BZINTS: Fermi energy:   -5.487295;  120.000000 electrons
         Band energy:-0.159405E+04;  BLOECHL correction:   -0.017953
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4833: real time      4.5140
    MIXING:  cpu time      0.3024: real time      0.3042
    --------------------------------------------
      LOOP:  cpu time     54.6005: real time     54.9980

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.7956387E-02  (-0.1705623E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4797591 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450337      0.000000     -0.686300 electrons x Angstroem
 Tr[quadrupol]     -1418.664133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181184 eV
 added-field ion interaction         16.498445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13032E+00    rms(broyden)= 0.13032E+00
  rms(prec ) = 0.16303E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3710
  5.0775  4.0159  4.0159  2.5062  2.5062  3.3554  3.2149  3.2149  2.4525  2.4525
  2.6489  2.0431  2.0431  2.0818  1.9154  1.2931  1.2931  1.3099  1.3099  1.0587
  1.0587  0.6647  0.6647  0.7720  0.7720  0.3658  0.3658  0.7164  0.7164  0.7240
  0.6956  0.5836  0.5836  0.3996  0.3996  0.2786  0.2786  0.1064  0.1064  0.2029
  0.0354  0.0013  0.0122  0.0122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76179349
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.45537659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14675866
  PAW double counting   =     10801.22813538   -10826.10311268
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.04746774
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40485867 eV

  energy without entropy =     -237.40485867  energy(sigma->0) =     -237.40485867


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time      1.9962: real time      2.0068
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     47.4718: real time     47.8451
 BZINTS: Fermi energy:   -5.487731;  120.000000 electrons
         Band energy:-0.159397E+04;  BLOECHL correction:   -0.017123
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4532: real time      4.4850
    MIXING:  cpu time      0.2816: real time      0.2833
    --------------------------------------------
      LOOP:  cpu time     54.2172: real time     54.6347

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.6836748E-02  (-0.1841676E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4878185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448018      0.000000     -0.685203 electrons x Angstroem
 Tr[quadrupol]     -1418.327332

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180605 eV
 added-field ion interaction         16.472063 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98492E-01    rms(broyden)= 0.98492E-01
  rms(prec ) = 0.12155E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2976
  4.4566  4.2286  4.2286  1.9933  1.9933  2.4209  2.4209  2.6994  2.2245  2.1658
  2.1658  1.9960  1.9960  1.6786  1.6786  1.5849  1.4464  1.4464  0.3958  0.3958
  0.3627  0.6320  0.6320  0.7768  0.7768  0.8692  0.7780  0.7780  0.2825  0.5422
  0.5422  0.3894  0.2272  0.2272  0.2393  0.1095  0.0769  0.0301  0.0008  0.0133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73599047
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.49688785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14747134
  PAW double counting   =     10801.08755877   -10825.96230793
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.97425752
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39802192 eV

  energy without entropy =     -237.39802192  energy(sigma->0) =     -237.39802192


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time      1.9953: real time      2.0069
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.7964: real time     46.1395
 BZINTS: Fermi energy:   -5.493329;  120.000000 electrons
         Band energy:-0.159420E+04;  BLOECHL correction:   -0.008706
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4472: real time      4.4815
    MIXING:  cpu time      0.2739: real time      0.2758
    --------------------------------------------
      LOOP:  cpu time     52.5275: real time     52.9186

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1908600E-01  (-0.1938951E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4960151 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447375      0.000000     -0.684899 electrons x Angstroem
 Tr[quadrupol]     -1418.196028

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180445 eV
 added-field ion interaction         16.464755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52337E-01    rms(broyden)= 0.52336E-01
  rms(prec ) = 0.70799E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2950
  4.8760  4.8760  3.5884  2.5953  2.5953  1.8147  1.8147  2.3052  2.3052  2.0246
  2.0246  2.0512  2.0512  1.9109  1.9109  1.8400  0.6264  0.6264  1.1483  1.1483
  1.0547  1.0547  0.8686  0.8686  0.2465  0.2465  0.5621  0.5621  0.6121  0.6121
  0.5699  0.4796  0.2223  0.2223  0.3371  0.2243  0.1088  0.0911  0.0080  0.0080
  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72884286
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.24837602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15023500
  PAW double counting   =     10800.85003308   -10825.72498369
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.19909796
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37893592 eV

  energy without entropy =     -237.37893592  energy(sigma->0) =     -237.37893592


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time      1.9904: real time      2.0033
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     49.2968: real time     49.6454
 BZINTS: Fermi energy:   -5.488222;  120.000000 electrons
         Band energy:-0.159367E+04;  BLOECHL correction:   -0.008886
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      4.4380: real time      4.4650
    MIXING:  cpu time      0.2856: real time      0.2875
    --------------------------------------------
      LOOP:  cpu time     56.0240: real time     56.4144

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.4987357E-02  (-0.1199745E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4960282 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.443142      0.000000     -0.682896 electrons x Angstroem
 Tr[quadrupol]     -1418.225178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179391 eV
 added-field ion interaction         16.416603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51987E-01    rms(broyden)= 0.51987E-01
  rms(prec ) = 0.70402E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3284
  4.9735  4.9735  3.6208  2.0650  2.0650  2.5771  2.5771  2.5340  2.5340  2.2383
  2.2383  1.9476  1.9476  1.8608  1.8608  1.7000  0.4928  0.4928  1.1897  1.1897
  1.1552  1.1552  0.7792  0.7792  0.5833  0.5833  0.5337  0.5337  0.7906  0.7906
  0.1381  0.6620  0.5420  0.5420  0.3427  0.3427  0.2516  0.1397  0.0480  0.0188
  0.0008  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.68174437
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.73225210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15277131
  PAW double counting   =     10800.79593325   -10825.67087745
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.66567875
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37394857 eV

  energy without entropy =     -237.37394857  energy(sigma->0) =     -237.37394857


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time      1.9877: real time      1.9988
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     44.1294: real time     44.4532
 BZINTS: Fermi energy:   -5.487740;  120.000000 electrons
         Band energy:-0.159362E+04;  BLOECHL correction:   -0.008911
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4463: real time      4.4711
    MIXING:  cpu time      0.2937: real time      0.2952
    --------------------------------------------
      LOOP:  cpu time     50.8717: real time     51.2329

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.6193024E-03  (-0.8433840E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4960511 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442573      0.000000     -0.682627 electrons x Angstroem
 Tr[quadrupol]     -1418.219748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179250 eV
 added-field ion interaction         16.410130 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51948E-01    rms(broyden)= 0.51948E-01
  rms(prec ) = 0.70320E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3067
  5.0114  5.0114  3.6813  2.0289  2.0289  2.6246  2.6246  2.5716  2.5716  2.3623
  2.1042  2.1042  2.0045  1.8929  1.8929  0.5958  1.5208  1.1942  1.1942  1.2068
  1.2068  0.3636  0.4852  0.4852  0.7208  0.7208  0.5913  0.5913  0.7714  0.7714
  0.6834  0.5589  0.4865  0.4865  0.2769  0.2769  0.0976  0.1353  0.1353  0.0501
  0.0432  0.0008  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67541287
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.77142008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15298531
  PAW double counting   =     10800.79407660   -10825.66901723
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.61977754
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37332926 eV

  energy without entropy =     -237.37332926  energy(sigma->0) =     -237.37332926


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time      1.9914: real time      2.0019
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     37.5181: real time     37.7851
 BZINTS: Fermi energy:   -5.487807;  120.000000 electrons
         Band energy:-0.159358E+04;  BLOECHL correction:   -0.009022
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      4.4277: real time      4.4529
    MIXING:  cpu time      0.3035: real time      0.3053
    --------------------------------------------
      LOOP:  cpu time     44.2544: real time     44.5590

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.1886037E-02  (-0.2293600E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4963647 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.441119      0.000000     -0.681938 electrons x Angstroem
 Tr[quadrupol]     -1418.140878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178888 eV
 added-field ion interaction         16.393582 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50043E-01    rms(broyden)= 0.50043E-01
  rms(prec ) = 0.68404E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3234
  5.0778  5.0778  2.0949  2.0949  3.5720  2.3911  2.3911  2.5325  2.5325  2.3566
  2.2491  2.2491  2.1595  1.9503  1.9503  1.5707  1.4604  1.4604  0.9992  0.9992
  0.4989  1.0218  1.0218  0.3421  0.6352  0.6352  0.8652  0.8652  0.7039  0.7039
  0.5139  0.5139  0.6236  0.5931  0.4588  0.2817  0.2817  0.1772  0.1772  0.0691
  0.0007  0.0185  0.0284  0.0284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.65922601
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.79123762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15331797
  PAW double counting   =     10800.78199873   -10825.65689635
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.58226277
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37144323 eV

  energy without entropy =     -237.37144323  energy(sigma->0) =     -237.37144323


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time      1.9893: real time      1.9997
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.6290: real time     42.9362
 BZINTS: Fermi energy:   -5.486325;  120.000000 electrons
         Band energy:-0.159366E+04;  BLOECHL correction:   -0.008847
       DOS:  cpu time      0.0083: real time      0.0086
    CHARGE:  cpu time      4.4468: real time      4.4722
    MIXING:  cpu time      0.2823: real time      0.2838
    --------------------------------------------
      LOOP:  cpu time     49.3618: real time     49.7066

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.5003906E-03  (-0.3345496E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4956112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442176      0.000000     -0.682438 electrons x Angstroem
 Tr[quadrupol]     -1418.128408

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179151 eV
 added-field ion interaction         16.405607 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54773E-01    rms(broyden)= 0.54773E-01
  rms(prec ) = 0.72978E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3795
  5.1164  5.1164  3.1781  3.1781  2.9925  2.9925  2.4951  2.4951  2.0221  2.0221
  2.1591  1.7382  1.7382  1.8838  1.8838  1.4184  1.4184  0.5773  1.4092  0.8637
  0.8637  0.2564  0.2564  0.9452  0.8138  0.8138  0.6610  0.6610  0.5667  0.5667
  0.6181  0.6181  0.0507  0.0507  0.0006  0.0540  0.0540  0.1525  0.2381  0.2381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67098844
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.72817092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15330505
  PAW double counting   =     10800.78286208   -10825.65780723
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.65753184
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37194362 eV

  energy without entropy =     -237.37194362  energy(sigma->0) =     -237.37194362


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time      1.9518: real time      1.9648
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     46.2405: real time     46.5933
 BZINTS: Fermi energy:   -5.482149;  120.000000 electrons
         Band energy:-0.159360E+04;  BLOECHL correction:   -0.011549
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4487: real time      4.4782
    MIXING:  cpu time      0.2733: real time      0.2750
    --------------------------------------------
      LOOP:  cpu time     52.9282: real time     53.3253

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.6183553E-02  (-0.5323103E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4913150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.434113      0.000000     -0.678623 electrons x Angstroem
 Tr[quadrupol]     -1417.529342

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177153 eV
 added-field ion interaction         16.313893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74821E-01    rms(broyden)= 0.74821E-01
  rms(prec ) = 0.94511E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3620
  4.9153  4.9153  2.6946  2.6946  2.9909  2.9909  2.8959  2.8959  1.9655  1.9655
  2.4095  2.4095  1.9218  1.9218  1.4279  1.4279  1.4103  1.2233  1.2233  0.9344
  0.9344  0.4762  0.8247  0.8247  0.4273  0.4273  0.6994  0.6994  0.6669  0.5211
  0.5211  0.3589  0.3589  0.1418  0.1418  0.2228  0.2228  0.0245  0.0245  0.0005
  0.0897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.58127194
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.69500326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15708710
  PAW double counting   =     10800.56394623   -10825.43868992
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.59878295
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36576006 eV

  energy without entropy =     -237.36576006  energy(sigma->0) =     -237.36576006


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time      1.9582: real time      1.9698
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     48.8149: real time     49.2519
 BZINTS: Fermi energy:   -5.488523;  120.000000 electrons
         Band energy:-0.159438E+04;  BLOECHL correction:   -0.011522
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      4.4657: real time      4.4911
    MIXING:  cpu time      0.2792: real time      0.2808
    --------------------------------------------
      LOOP:  cpu time     55.5327: real time     56.0083

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6547536E-03  (-0.9982355E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4913909 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.436215      0.000000     -0.679618 electrons x Angstroem
 Tr[quadrupol]     -1417.352676

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177673 eV
 added-field ion interaction         16.337802 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74201E-01    rms(broyden)= 0.74201E-01
  rms(prec ) = 0.93911E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4092
  4.9342  4.9342  3.4440  3.4440  3.0664  3.0664  3.3248  1.9376  1.9376  2.8711
  2.8711  2.1772  1.7122  1.7122  0.8488  0.8488  1.4426  1.4426  1.4453  1.3021
  1.3021  1.0122  1.0122  0.8125  0.8125  0.2356  0.7165  0.7165  0.4754  0.4754
  0.5325  0.5325  0.6116  0.2950  0.2950  0.0289  0.0271  0.0271  0.0006  0.0814
  0.2108  0.2108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.60466172
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.93418837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15502690
  PAW double counting   =     10800.69262254   -10825.56741806
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.38153034
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36641482 eV

  energy without entropy =     -237.36641482  energy(sigma->0) =     -237.36641482


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time      1.9556: real time      1.9661
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     46.0124: real time     46.3434
 BZINTS: Fermi energy:   -5.488698;  120.000000 electrons
         Band energy:-0.159440E+04;  BLOECHL correction:   -0.011517
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4550: real time      4.4806
    MIXING:  cpu time      0.2934: real time      0.2953
    --------------------------------------------
      LOOP:  cpu time     52.7312: real time     53.1004

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.6562773E-04  (-0.5777740E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4914017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.436194      0.000000     -0.679608 electrons x Angstroem
 Tr[quadrupol]     -1417.345133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177668 eV
 added-field ion interaction         16.337558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74154E-01    rms(broyden)= 0.74154E-01
  rms(prec ) = 0.93871E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3704
  4.8115  4.8115  3.5286  3.5286  2.9355  2.9355  3.1620  2.9916  2.9916  1.8658
  1.8658  2.1817  1.8407  1.8407  1.4502  1.4502  1.4880  0.8341  0.8341  1.2264
  1.2264  1.0019  1.0019  0.8010  0.8010  0.7189  0.7189  0.4805  0.4805  0.6001
  0.5018  0.5018  0.3282  0.3282  0.1215  0.1215  0.0358  0.0004  0.0235  0.0235
  0.0814  0.2273  0.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.60442337
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.91075599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15498110
  PAW double counting   =     10800.69938461   -10825.57418201
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.40461107
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36634919 eV

  energy without entropy =     -237.36634919  energy(sigma->0) =     -237.36634919


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time      1.9577: real time      1.9707
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     36.3216: real time     36.6033
 BZINTS: Fermi energy:   -5.488923;  120.000000 electrons
         Band energy:-0.159441E+04;  BLOECHL correction:   -0.011431
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4624: real time      4.4871
    MIXING:  cpu time      0.2968: real time      0.2983
    --------------------------------------------
      LOOP:  cpu time     43.0537: real time     43.3746

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.3784402E-03  (-0.1490800E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4914237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.436122      0.000000     -0.679574 electrons x Angstroem
 Tr[quadrupol]     -1417.377861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177650 eV
 added-field ion interaction         16.336742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73887E-01    rms(broyden)= 0.73887E-01
  rms(prec ) = 0.93636E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3921
  4.8378  4.8378  3.2867  3.2867  2.1814  3.2221  3.2221  3.2302  3.0785  3.0785
  1.7515  2.3134  1.9521  1.9521  0.9080  0.9080  1.6421  1.4271  1.4271  1.2219
  1.2219  0.9567  0.9567  0.9755  0.9755  0.7071  0.7071  0.6789  0.6789  0.5297
  0.5297  0.6071  0.4309  0.4309  0.1696  0.1696  0.1141  0.0571  0.0571  0.0525
  0.0004  0.0125  0.2449  0.2244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.60362445
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.90266288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15492597
  PAW double counting   =     10800.74578405   -10825.62062215
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.41143099
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36597075 eV

  energy without entropy =     -237.36597075  energy(sigma->0) =     -237.36597075


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time      1.9608: real time      1.9715
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     40.5122: real time     40.8473
 BZINTS: Fermi energy:   -5.488028;  120.000000 electrons
         Band energy:-0.159434E+04;  BLOECHL correction:   -0.011711
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4713: real time      4.4971
    MIXING:  cpu time      0.2850: real time      0.2869
    --------------------------------------------
      LOOP:  cpu time     47.2432: real time     47.6168

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.9504649E-04  (-0.1799496E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4914186 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.435589      0.000000     -0.679321 electrons x Angstroem
 Tr[quadrupol]     -1417.479675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177518 eV
 added-field ion interaction         16.330674 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74357E-01    rms(broyden)= 0.74357E-01
  rms(prec ) = 0.94088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4309
  6.5281  3.9601  3.9601  3.9440  2.5058  3.0717  3.0717  3.0870  1.3753  2.0226
  2.0226  2.1536  2.1536  1.5920  1.5920  1.4170  1.4170  0.9404  0.9404  1.0576
  1.0576  0.3712  0.7197  0.7197  0.7403  0.7403  0.7356  0.7356  0.5639  0.5639
  0.4092  0.2890  0.2214  0.2214  0.1052  0.1052  0.0001  0.0384  0.0384  0.0467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.59768823
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.96919909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15525100
  PAW double counting   =     10800.91541110   -10825.79037544
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.33906229
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36587570 eV

  energy without entropy =     -237.36587570  energy(sigma->0) =     -237.36587570


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time      1.9578: real time      1.9691
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     42.4252: real time     42.7374
 BZINTS: Fermi energy:   -5.476301;  120.000000 electrons
         Band energy:-0.159301E+04;  BLOECHL correction:   -0.011977
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      4.4721: real time      4.4996
    MIXING:  cpu time      0.2718: real time      0.2732
    --------------------------------------------
      LOOP:  cpu time     49.1418: real time     49.4942

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.7161456E-03  (-0.4600947E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4955780 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.432339      0.000000     -0.677784 electrons x Angstroem
 Tr[quadrupol]     -1418.105426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176715 eV
 added-field ion interaction         16.293706 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76122E-01    rms(broyden)= 0.76122E-01
  rms(prec ) = 0.91125E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4102
  6.0583  3.9680  3.9680  2.5083  3.7074  2.9015  2.9015  2.9455  1.4492  2.2689
  2.2689  2.5931  2.1098  2.1098  1.8128  0.8104  0.8104  1.2537  1.2537  1.3476
  0.3922  0.6838  0.6838  0.8540  0.7921  0.7921  0.7448  0.7448  0.5746  0.5746
  0.1701  0.1701  0.3321  0.3321  0.4478  0.0695  0.0296  0.0314  0.0004  0.0147
  0.3355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.56152300
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.26889921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15903425
  PAW double counting   =     10801.22809159   -10826.10322347
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.00752882
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36659185 eV

  energy without entropy =     -237.36659185  energy(sigma->0) =     -237.36659185


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time      1.9542: real time      1.9646
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     45.6703: real time     46.0263
 BZINTS: Fermi energy:   -5.479080;  120.000000 electrons
         Band energy:-0.159338E+04;  BLOECHL correction:   -0.012508
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4503: real time      4.4804
    MIXING:  cpu time      0.2845: real time      0.2863
    --------------------------------------------
      LOOP:  cpu time     52.3739: real time     52.7723

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4848741E-03  (-0.1942652E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4953010 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.433012      0.000000     -0.678102 electrons x Angstroem
 Tr[quadrupol]     -1417.872999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176881 eV
 added-field ion interaction         16.301366 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77500E-01    rms(broyden)= 0.77500E-01
  rms(prec ) = 0.92591E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4281
  6.0312  4.1926  4.1926  3.2890  3.2890  2.4050  3.3442  3.3442  2.3390  2.3390
  1.1872  2.4385  2.0594  2.0594  2.0242  0.8260  0.8260  1.3642  1.3642  1.3060
  0.3961  0.7351  0.7351  0.7628  0.7628  0.8574  0.8574  0.7271  0.7271  0.7657
  0.5808  0.4577  0.4577  0.1076  0.1076  0.1429  0.1429  0.0002  0.0149  0.0254
  0.0470  0.3461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.56901721
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.90272485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15846030
  PAW double counting   =     10801.02902828   -10825.90408118
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.38118728
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36707672 eV

  energy without entropy =     -237.36707672  energy(sigma->0) =     -237.36707672


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time      1.9509: real time      1.9656
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     44.4785: real time     44.8216
 BZINTS: Fermi energy:   -5.480825;  120.000000 electrons
         Band energy:-0.159356E+04;  BLOECHL correction:   -0.012478
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4670: real time      4.4958
    MIXING:  cpu time      0.2871: real time      0.2889
    --------------------------------------------
      LOOP:  cpu time     51.1988: real time     51.5873

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.4020591E-03  (-0.3793317E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4954092 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.433403      0.000000     -0.678287 electrons x Angstroem
 Tr[quadrupol]     -1417.850333

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176978 eV
 added-field ion interaction         16.305813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76586E-01    rms(broyden)= 0.76586E-01
  rms(prec ) = 0.91658E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4364
  6.0253  3.4112  3.4112  3.9068  3.9068  3.8497  3.8497  2.3306  2.4322  2.4322
  1.1868  2.4287  2.1346  2.1346  1.8947  0.8617  0.8617  1.3835  1.3835  0.3662
  1.1825  0.7465  0.7465  1.0086  1.0086  0.7607  0.7607  0.1354  0.1354  0.0001
  0.0260  0.0260  0.0475  0.1678  0.1678  0.3431  0.3431  0.5656  0.5656  0.6825
  0.6825  0.7360  0.7360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.57336762
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.73078125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15796411
  PAW double counting   =     10801.00912701   -10825.88421179
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.55655117
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36667466 eV

  energy without entropy =     -237.36667466  energy(sigma->0) =     -237.36667466


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time      1.9564: real time      1.9669
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.4344: real time     41.7636
 BZINTS: Fermi energy:   -5.484638;  120.000000 electrons
         Band energy:-0.159405E+04;  BLOECHL correction:   -0.012615
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4683: real time      4.4944
    MIXING:  cpu time      0.2978: real time      0.2993
    --------------------------------------------
      LOOP:  cpu time     48.1706: real time     48.5379

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) : 0.4279492E-03  (-0.1889979E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4913277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.434027      0.000000     -0.678582 electrons x Angstroem
 Tr[quadrupol]     -1417.730488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177132 eV
 added-field ion interaction         16.312906 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76421E-01    rms(broyden)= 0.76421E-01
  rms(prec ) = 0.95993E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4459
  6.3766  3.2968  3.2968  3.9499  3.9499  3.8768  3.8768  2.3374  3.1336  2.5864
  2.3227  2.3227  0.9766  1.8920  1.7678  1.7678  0.7907  0.7907  1.2981  1.2981
  1.3173  0.4854  0.8439  0.8439  1.0100  0.6376  0.6376  0.7311  0.7311  0.8122
  0.7406  0.5687  0.5687  0.1427  0.1427  0.0001  0.0302  0.0302  0.0598  0.1845
  0.1845  0.4364  0.3222  0.2518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.58030648
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.24355939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15613918
  PAW double counting   =     10801.00948498   -10825.88467727
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.04835150
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36624671 eV

  energy without entropy =     -237.36624671  energy(sigma->0) =     -237.36624671


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




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time      1.9537: real time      1.9638
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     42.6460: real time     42.9821
 BZINTS: Fermi energy:   -5.478924;  120.000000 electrons
         Band energy:-0.159327E+04;  BLOECHL correction:   -0.011784
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      4.4664: real time      4.4911
    MIXING:  cpu time      0.2816: real time      0.2829
    --------------------------------------------
      LOOP:  cpu time     49.3626: real time     49.7349

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1709747E-03  (-0.2811799E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4957850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.433134      0.000000     -0.678160 electrons x Angstroem
 Tr[quadrupol]     -1418.145072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176912 eV
 added-field ion interaction         16.302754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74436E-01    rms(broyden)= 0.74436E-01
  rms(prec ) = 0.89456E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4171
  4.6362  4.6362  4.5774  4.5774  3.2139  3.2139  1.9679  2.4190  2.4190  2.3506
  2.3506  2.2380  0.9264  0.9264  1.3223  1.3223  1.3818  1.3818  1.1689  1.1689
  0.9132  0.9132  0.9968  0.9968  0.6743  0.6743  0.3175  0.3175  0.6028  0.4987
  0.4987  0.3291  0.3291  0.0695  0.0695  0.0001  0.0186  0.0805  0.0915  0.0915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.57037490
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.01286524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15821103
  PAW double counting   =     10801.20345949   -10826.07874874
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.27125992
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36641769 eV

  energy without entropy =     -237.36641769  energy(sigma->0) =     -237.36641769


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




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time      1.9547: real time      1.9666
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     46.0115: real time     46.3426
 BZINTS: Fermi energy:   -5.480004;  120.000000 electrons
         Band energy:-0.159377E+04;  BLOECHL correction:   -0.012695
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4479: real time      4.4836
    MIXING:  cpu time      0.2761: real time      0.2774
    --------------------------------------------
      LOOP:  cpu time     52.7043: real time     53.0842

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.5752670E-03  (-0.9509794E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4910902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.428207      0.000000     -0.675828 electrons x Angstroem
 Tr[quadrupol]     -1417.047243

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175697 eV
 added-field ion interaction         16.246702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77846E-01    rms(broyden)= 0.77845E-01
  rms(prec ) = 0.97395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4239
  4.6925  4.6925  4.6241  4.6241  2.6435  2.6435  1.9566  2.6827  2.6827  2.4556
  2.1439  2.0074  2.0074  0.9589  0.9589  1.5308  1.3424  1.3424  1.1612  1.1612
  1.2232  1.2232  0.9284  0.9284  0.5072  0.5072  0.8334  0.6798  0.6798  0.6541
  0.6541  0.3551  0.3551  0.1651  0.1249  0.1249  0.0646  0.0045  0.0045  0.0363
  0.0142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.51553774
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.45717250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15669926
  PAW double counting   =     10800.66243409   -10825.53730490
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.77044691
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36584242 eV

  energy without entropy =     -237.36584242  energy(sigma->0) =     -237.36584242


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




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time      1.9535: real time      1.9640
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     47.5151: real time     47.8639
 BZINTS: Fermi energy:   -5.478562;  120.000000 electrons
         Band energy:-0.159362E+04;  BLOECHL correction:   -0.012647
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4776: real time      4.5024
    MIXING:  cpu time      0.2820: real time      0.2838
    --------------------------------------------
      LOOP:  cpu time     54.2433: real time     54.6293

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.5712539E-03  (-0.1903925E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4911062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.426742      0.000000     -0.675135 electrons x Angstroem
 Tr[quadrupol]     -1417.034074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175337 eV
 added-field ion interaction         16.230036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78020E-01    rms(broyden)= 0.78020E-01
  rms(prec ) = 0.97568E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3945
  4.8974  4.8974  4.6072  4.6072  2.0012  2.2530  2.2530  2.6582  2.6582  2.5092
  2.1660  2.1660  2.1930  0.9563  0.9563  1.2274  1.2274  1.5179  1.1946  1.1946
  1.2764  1.2764  0.5933  0.5933  0.9177  0.9177  0.6087  0.6087  0.8133  0.6983
  0.6983  0.3571  0.3571  0.1395  0.1395  0.1389  0.1389  0.0049  0.0049  0.0537
  0.0537  0.0361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.49923225
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.58974172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15709139
  PAW double counting   =     10800.72649716   -10825.60138557
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.62137547
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36527117 eV

  energy without entropy =     -237.36527117  energy(sigma->0) =     -237.36527117


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




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time      1.9575: real time      1.9708
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.0062: real time     46.3407
 BZINTS: Fermi energy:   -5.475813;  120.000000 electrons
         Band energy:-0.159363E+04;  BLOECHL correction:   -0.013569
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4455: real time      4.4791
    MIXING:  cpu time      0.2955: real time      0.2974
    --------------------------------------------
      LOOP:  cpu time     52.7183: real time     53.1017

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1229659E-01  (-0.6162565E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4886430 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437814      0.000000     -0.680375 electrons x Angstroem
 Tr[quadrupol]     -1417.464719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178069 eV
 added-field ion interaction         16.355992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91074E-01    rms(broyden)= 0.91074E-01
  rms(prec ) = 0.11191E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4136
  5.1430  5.1430  4.6819  4.6819  1.6996  2.2143  2.2143  2.7213  2.7213  2.7369
  2.4171  2.4171  1.0446  1.0446  1.6870  1.2265  1.2265  1.3872  1.3872  1.5246
  1.4125  1.4125  0.8791  0.8791  0.8104  0.8104  0.5727  0.5727  0.7987  0.5855
  0.5404  0.5404  0.4144  0.4144  0.3590  0.1062  0.1112  0.1112  0.0581  0.0581
  0.0086  0.0086  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.62245587
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.71167493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15493655
  PAW double counting   =     10800.23373376   -10825.10823327
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.63319653
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37756776 eV

  energy without entropy =     -237.37756776  energy(sigma->0) =     -237.37756776


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




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time      1.9600: real time      1.9710
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.7241: real time     46.4741
 BZINTS: Fermi energy:   -5.472997;  120.000000 electrons
         Band energy:-0.159323E+04;  BLOECHL correction:   -0.013851
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      4.4625: real time      4.4888
    MIXING:  cpu time      0.3020: real time      0.3036
    --------------------------------------------
      LOOP:  cpu time     52.4634: real time     53.2523

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.9692713E-02  (-0.6380989E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4876894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442321      0.000000     -0.682507 electrons x Angstroem
 Tr[quadrupol]     -1418.358097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179187 eV
 added-field ion interaction         16.407263 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10523E+00    rms(broyden)= 0.10523E+00
  rms(prec ) = 0.12693E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4108
  5.2675  5.2675  5.0697  4.3478  2.3667  2.3667  2.7451  2.7451  2.7413  2.5633
  2.5633  1.4316  1.0961  1.0961  1.3705  1.3705  1.7327  1.4753  1.4136  1.4136
  1.2734  1.2734  0.9392  0.9392  0.8866  0.8866  0.5575  0.5575  0.6814  0.6326
  0.5661  0.5661  0.4168  0.4168  0.2359  0.2081  0.2081  0.1058  0.1058  0.0056
  0.0056  0.0617  0.0617  0.0419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67260839
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.17050741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15377586
  PAW double counting   =     10800.43108389   -10825.30546049
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.23317152
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38726047 eV

  energy without entropy =     -237.38726047  energy(sigma->0) =     -237.38726047


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




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time      1.9623: real time      1.9734
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     49.2873: real time     49.6389
 BZINTS: Fermi energy:   -5.473927;  120.000000 electrons
         Band energy:-0.159323E+04;  BLOECHL correction:   -0.013867
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4507: real time      4.4777
    MIXING:  cpu time      0.2858: real time      0.2872
    --------------------------------------------
      LOOP:  cpu time     56.0000: real time     56.3911

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1242561E-03  (-0.2158867E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4878893 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442620      0.000000     -0.682649 electrons x Angstroem
 Tr[quadrupol]     -1418.425657

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179261 eV
 added-field ion interaction         16.410665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10358E+00    rms(broyden)= 0.10358E+00
  rms(prec ) = 0.12511E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4476
  6.1417  6.1417  4.2886  4.2886  2.8144  2.8144  2.9597  1.6428  2.3511  2.3511
  1.9345  1.9345  1.3813  1.3813  1.9553  1.3758  1.3758  1.0077  1.0077  1.0188
  0.9186  0.9186  0.6300  0.6300  0.8448  0.5899  0.5899  0.4879  0.4879  0.4747
  0.2037  0.2037  0.2156  0.2156  0.1181  0.1181  0.0516  0.0190  0.0190  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67593595
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.17897580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15377870
  PAW double counting   =     10800.39230854   -10825.26666658
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.22792783
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38713622 eV

  energy without entropy =     -237.38713622  energy(sigma->0) =     -237.38713622


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




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time      1.9614: real time      1.9724
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     43.8708: real time     44.1853
 BZINTS: Fermi energy:   -5.475586;  120.000000 electrons
         Band energy:-0.159332E+04;  BLOECHL correction:   -0.013210
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4889: real time      4.5155
    MIXING:  cpu time      0.2724: real time      0.2737
    --------------------------------------------
      LOOP:  cpu time     50.6085: real time     50.9618

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.7309712E-02  (-0.2129536E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4905811 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.438943      0.000000     -0.680908 electrons x Angstroem
 Tr[quadrupol]     -1417.860550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178349 eV
 added-field ion interaction         16.368828 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98337E-01    rms(broyden)= 0.98337E-01
  rms(prec ) = 0.11733E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4523
  5.8883  5.8883  4.2893  4.2893  2.9614  2.6102  2.6102  2.2173  2.2173  1.5597
  1.5597  1.7915  1.7915  2.2632  2.2632  1.9902  1.5984  1.5984  0.7449  0.7449
  1.0389  0.9574  0.9574  0.7965  0.7965  0.3514  0.3514  0.5352  0.5352  0.5145
  0.5038  0.5038  0.2128  0.2128  0.1053  0.0737  0.0920  0.0534  0.0534  0.0208
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.63501268
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.04157309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15595350
  PAW double counting   =     10800.70808669   -10825.58268902
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.31902806
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37982651 eV

  energy without entropy =     -237.37982651  energy(sigma->0) =     -237.37982651


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




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time      1.9770: real time      1.9880
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.7114: real time     49.0879
 BZINTS: Fermi energy:   -5.480445;  120.000000 electrons
         Band energy:-0.159395E+04;  BLOECHL correction:   -0.013362
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4467: real time      4.4775
    MIXING:  cpu time      0.2837: real time      0.2854
    --------------------------------------------
      LOOP:  cpu time     55.4324: real time     55.8524

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2662120E-02  (-0.4511808E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4891855 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.443919      0.000000     -0.683263 electrons x Angstroem
 Tr[quadrupol]     -1417.568234

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179584 eV
 added-field ion interaction         16.425442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94203E-01    rms(broyden)= 0.94203E-01
  rms(prec ) = 0.11463E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4349
  6.1474  5.3530  4.2630  4.2630  2.9659  2.6750  2.6750  2.2578  2.2578  2.5264
  1.5712  1.5712  1.6822  1.6822  1.9737  1.9737  1.5977  1.5977  1.2424  0.8987
  0.8987  0.9517  0.9517  0.2944  0.6455  0.6455  0.7077  0.7077  0.3908  0.3908
  0.4166  0.4166  0.5537  0.5182  0.1721  0.1721  0.0749  0.0749  0.0835  0.0130
  0.0083  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.69039007
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.47045031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15506767
  PAW double counting   =     10800.30451849   -10825.17911458
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.94731078
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38248863 eV

  energy without entropy =     -237.38248863  energy(sigma->0) =     -237.38248863


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




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time      1.9899: real time      2.0019
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     44.7980: real time     45.1112
 BZINTS: Fermi energy:   -5.488641;  120.000000 electrons
         Band energy:-0.159463E+04;  BLOECHL correction:   -0.012853
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4617: real time      4.4919
    MIXING:  cpu time      0.2916: real time      0.2934
    --------------------------------------------
      LOOP:  cpu time     51.5562: real time     51.9135

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6197274E-03  (-0.1296944E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4901247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447154      0.000000     -0.684794 electrons x Angstroem
 Tr[quadrupol]     -1417.633527

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180390 eV
 added-field ion interaction         16.462231 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85501E-01    rms(broyden)= 0.85501E-01
  rms(prec ) = 0.10555E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4704
  6.1493  5.1784  5.1428  4.0052  4.0052  2.7286  2.7286  2.9359  2.6141  1.6724
  1.6724  1.6229  1.6229  2.1144  1.9688  1.5947  1.5947  1.1959  1.1959  1.4384
  1.2069  0.7298  0.7298  0.9543  0.7632  0.7632  0.7278  0.6457  0.6457  0.3404
  0.3404  0.5086  0.3837  0.3837  0.2700  0.2700  0.1205  0.0776  0.0776  0.0704
  0.0175  0.0175  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72637418
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.82528772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15294529
  PAW double counting   =     10800.38631442   -10825.26102945
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.62559642
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38186890 eV

  energy without entropy =     -237.38186890  energy(sigma->0) =     -237.38186890


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




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time      1.9866: real time      2.0001
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.3174: real time     46.6544
 BZINTS: Fermi energy:   -5.491558;  120.000000 electrons
         Band energy:-0.159488E+04;  BLOECHL correction:   -0.013568
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.5664: real time      4.5934
    MIXING:  cpu time      0.3174: real time      0.3192
    --------------------------------------------
      LOOP:  cpu time     53.2016: real time     53.5810

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4832317E-02  (-0.1358347E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4903463 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451804      0.000000     -0.686994 electrons x Angstroem
 Tr[quadrupol]     -1417.897805

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181551 eV
 added-field ion interaction         16.515130 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94920E-01    rms(broyden)= 0.94920E-01
  rms(prec ) = 0.11445E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4918
  6.1616  4.9698  4.6750  4.1728  4.1728  2.9430  2.9430  1.8807  1.8807  2.9280
  1.9853  1.9853  1.2295  2.4344  2.0853  2.0853  1.5354  1.5354  1.3919  1.1117
  1.1117  1.1958  0.6361  0.6361  0.9907  0.8065  0.8065  0.8387  0.8105  0.6419
  0.6419  0.3536  0.3536  0.4085  0.3691  0.3691  0.1219  0.1219  0.0657  0.0657
  0.0100  0.0005  0.0798  0.0973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77811158
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.62863901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15274593
  PAW double counting   =     10800.40844097   -10825.28320071
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.87857078
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38670122 eV

  energy without entropy =     -237.38670122  energy(sigma->0) =     -237.38670122


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




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time      1.9854: real time      2.0056
    SETDIJ:  cpu time      0.3152: real time      0.3187
     EDDAV:  cpu time     44.7623: real time     45.0914
 BZINTS: Fermi energy:   -5.483319;  120.000000 electrons
         Band energy:-0.159448E+04;  BLOECHL correction:   -0.018696
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4625: real time      4.4883
    MIXING:  cpu time      0.2818: real time      0.2837
    --------------------------------------------
      LOOP:  cpu time     51.8169: real time     52.1972

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1240349E-01  (-0.1631198E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4847925 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454039      0.000000     -0.688052 electrons x Angstroem
 Tr[quadrupol]     -1417.893024

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182110 eV
 added-field ion interaction         16.540555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12034E+00    rms(broyden)= 0.12034E+00
  rms(prec ) = 0.14484E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4117
  6.1059  4.1296  4.1296  3.7060  3.7060  3.1246  1.8082  1.7313  1.8720  1.8720
  2.2781  2.1134  2.1134  1.8675  0.8913  0.8913  1.5305  1.5305  1.4647  0.7009
  0.7009  0.7171  0.7171  0.8952  0.8952  0.8187  0.8187  0.4106  0.4106  0.5772
  0.5772  0.4357  0.2558  0.2558  0.1612  0.1612  0.0350  0.0350  0.0010  0.0221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80297750
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.06518183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15304102
  PAW double counting   =     10800.39086277   -10825.26565137
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.47956359
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39910470 eV

  energy without entropy =     -237.39910470  energy(sigma->0) =     -237.39910470


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




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time      1.9645: real time      1.9753
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     47.4963: real time     47.8477
 BZINTS: Fermi energy:   -5.471997;  120.000000 electrons
         Band energy:-0.159361E+04;  BLOECHL correction:   -0.013752
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4694: real time      4.4948
    MIXING:  cpu time      0.2784: real time      0.2799
    --------------------------------------------
      LOOP:  cpu time     54.2225: real time     54.6116

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.9607675E-02  (-0.3449227E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4880192 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442069      0.000000     -0.682388 electrons x Angstroem
 Tr[quadrupol]     -1418.563535

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179124 eV
 added-field ion interaction         16.404397 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12009E+00    rms(broyden)= 0.12009E+00
  rms(prec ) = 0.14147E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4230
  6.1257  4.1793  4.1793  4.1893  3.2661  3.2661  1.7260  1.7260  1.4027  1.4027
  1.8680  1.8680  2.3404  2.0056  2.0056  2.0915  1.7554  1.6005  1.6005  0.5827
  0.6687  0.6687  0.9103  0.9103  0.8369  0.8369  0.6349  0.6349  0.6042  0.5070
  0.5070  0.2956  0.2719  0.2719  0.1762  0.1762  0.0005  0.0313  0.0313  0.0323
  0.1532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.66980526
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.79616491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15526604
  PAW double counting   =     10802.05621185   -10826.93154639
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.60747968
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38949703 eV

  energy without entropy =     -237.38949703  energy(sigma->0) =     -237.38949703


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




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time      1.9643: real time      1.9751
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     50.2050: real time     50.5680
 BZINTS: Fermi energy:   -5.472116;  120.000000 electrons
         Band energy:-0.159368E+04;  BLOECHL correction:   -0.013859
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4733: real time      4.4992
    MIXING:  cpu time      0.2841: real time      0.2860
    --------------------------------------------
      LOOP:  cpu time     56.9414: real time     57.3430

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8583645E-03  (-0.6321340E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4876233 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.443041      0.000000     -0.682848 electrons x Angstroem
 Tr[quadrupol]     -1418.632756

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179366 eV
 added-field ion interaction         16.415447 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12283E+00    rms(broyden)= 0.12283E+00
  rms(prec ) = 0.14452E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3977
  6.1289  4.1689  4.1689  4.1545  3.3514  3.3514  1.9011  1.6683  1.4850  1.4850
  2.4044  1.8123  1.8123  2.0415  2.0415  1.8961  1.8961  1.7555  1.3087  0.6825
  0.6825  0.9441  0.9441  0.8347  0.8347  0.2950  0.6194  0.6194  0.1795  0.6020
  0.4843  0.4358  0.4358  0.2926  0.2926  0.2854  0.1568  0.1568  0.0360  0.0360
  0.0011  0.0212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.68061379
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.73850112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15520897
  PAW double counting   =     10802.05574240   -10826.93105857
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.67677166
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39035539 eV

  energy without entropy =     -237.39035539  energy(sigma->0) =     -237.39035539


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




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time      1.9648: real time      1.9757
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     42.3359: real time     42.7156
 BZINTS: Fermi energy:   -5.472433;  120.000000 electrons
         Band energy:-0.159369E+04;  BLOECHL correction:   -0.013773
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4602: real time      4.4879
    MIXING:  cpu time      0.2959: real time      0.2974
    --------------------------------------------
      LOOP:  cpu time     49.0713: real time     49.4912

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.7010949E-03  (-0.5044474E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4878898 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442931      0.000000     -0.682796 electrons x Angstroem
 Tr[quadrupol]     -1418.656310

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179339 eV
 added-field ion interaction         16.414199 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12127E+00    rms(broyden)= 0.12127E+00
  rms(prec ) = 0.14272E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4079
  6.1425  4.2450  4.2450  4.0423  2.3908  3.3278  3.3278  1.5855  1.4227  1.4227
  2.4388  2.0778  2.0778  2.0032  2.0032  1.6481  1.6481  1.8033  0.7474  0.7474
  1.2449  0.6783  0.6783  0.7851  0.7851  0.9326  0.9326  0.8487  0.8487  0.6011
  0.5045  0.5045  0.0362  0.0362  0.0008  0.0168  0.1490  0.1490  0.3389  0.3389
  0.2667  0.2667  0.2510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67939352
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.72597319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15531230
  PAW double counting   =     10802.04840856   -10826.92369715
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.68750914
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38965430 eV

  energy without entropy =     -237.38965430  energy(sigma->0) =     -237.38965430


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




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time      1.9725: real time      1.9862
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.1062: real time     45.4474
 BZINTS: Fermi energy:   -5.472519;  120.000000 electrons
         Band energy:-0.159392E+04;  BLOECHL correction:   -0.014152
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4707: real time      4.5006
    MIXING:  cpu time      0.2994: real time      0.3013
    --------------------------------------------
      LOOP:  cpu time     51.8638: real time     52.2504

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3483244E-02  (-0.2624464E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4849061 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447443      0.000000     -0.684931 electrons x Angstroem
 Tr[quadrupol]     -1418.953377

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180462 eV
 added-field ion interaction         16.465524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14318E+00    rms(broyden)= 0.14318E+00
  rms(prec ) = 0.16753E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3638
  5.6852  4.2271  3.8452  3.8452  3.4647  3.4647  1.8352  1.3258  1.6825  1.6825
  2.2436  2.2436  2.1698  2.1698  1.6877  1.6877  1.7883  1.7883  0.6311  0.6311
  1.2369  1.2369  1.0994  0.6820  0.6820  0.8416  0.8416  0.4042  0.4042  0.5428
  0.5428  0.5933  0.5933  0.5983  0.4731  0.3033  0.3033  0.2382  0.1168  0.1168
  0.0219  0.0219  0.0010  0.0120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72959521
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.54448304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15467282
  PAW double counting   =     10801.84807475   -10826.72307538
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.92233270
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39313754 eV

  energy without entropy =     -237.39313754  energy(sigma->0) =     -237.39313754


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




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time      1.9778: real time      1.9906
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.4184: real time     46.7776
 BZINTS: Fermi energy:   -5.472543;  120.000000 electrons
         Band energy:-0.159401E+04;  BLOECHL correction:   -0.014258
       DOS:  cpu time      0.0094: real time      0.0095
    CHARGE:  cpu time      4.4597: real time      4.4900
    MIXING:  cpu time      0.2860: real time      0.2876
    --------------------------------------------
      LOOP:  cpu time     53.1562: real time     53.5601

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1182907E-02  (-0.8125651E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4836504 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449346      0.000000     -0.685831 electrons x Angstroem
 Tr[quadrupol]     -1419.152215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180937 eV
 added-field ion interaction         16.487167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15298E+00    rms(broyden)= 0.15298E+00
  rms(prec ) = 0.17861E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3577
  5.3646  4.5338  3.6958  3.4983  3.4983  1.8530  1.8530  1.5949  2.3643  2.3643
  2.2479  2.2479  2.0229  1.2367  1.2367  1.4113  1.4113  0.9727  0.9727  1.1752
  1.1752  0.4882  0.4882  0.7967  0.7555  0.7555  0.7475  0.7475  0.5976  0.5976
  0.3361  0.3361  0.0191  0.0003  0.0265  0.0265  0.0911  0.2590  0.2552  0.2552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75076302
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.47530411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15489693
  PAW double counting   =     10801.79091780   -10826.66579096
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.01421392
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39432045 eV

  energy without entropy =     -237.39432045  energy(sigma->0) =     -237.39432045


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




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time      1.9981: real time      2.0103
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.3933: real time     45.7191
 BZINTS: Fermi energy:   -5.490295;  120.000000 electrons
         Band energy:-0.159603E+04;  BLOECHL correction:   -0.018510
       DOS:  cpu time      0.0093: real time      0.0094
    CHARGE:  cpu time      4.4784: real time      4.5134
    MIXING:  cpu time      0.2762: real time      0.2778
    --------------------------------------------
      LOOP:  cpu time     52.1610: real time     52.5357

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2728763E-01  (-0.2840016E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4558881 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.466143      0.000000     -0.693780 electrons x Angstroem
 Tr[quadrupol]     -1418.987326

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185155 eV
 added-field ion interaction         16.678245 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26963E+00    rms(broyden)= 0.26963E+00
  rms(prec ) = 0.32659E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3036
  4.9020  4.9020  3.6833  3.5497  3.5497  2.0200  2.0200  1.2513  1.2513  2.0410
  2.0410  2.0133  2.0133  1.7316  1.7316  1.1566  1.1566  1.4069  0.8019  0.8019
  1.0735  1.0735  0.7922  0.7922  0.7080  0.7080  0.7329  0.6148  0.6148  0.4113
  0.4113  0.2841  0.2841  0.4007  0.1756  0.1756  0.0987  0.0243  0.0243  0.0004
  0.0205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.93762285
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.66925267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14970395
  PAW double counting   =     10801.38904015   -10826.26398310
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.02915007
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42160808 eV

  energy without entropy =     -237.42160808  energy(sigma->0) =     -237.42160808


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




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time      1.9957: real time      2.0066
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.8338: real time     48.1751
 BZINTS: Fermi energy:   -5.486248;  120.000000 electrons
         Band energy:-0.159573E+04;  BLOECHL correction:   -0.018516
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4858: real time      4.5118
    MIXING:  cpu time      0.2874: real time      0.2894
    --------------------------------------------
      LOOP:  cpu time     54.6169: real time     54.9972

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.1099099E-02  (-0.2658198E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4578579 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.464533      0.000000     -0.693018 electrons x Angstroem
 Tr[quadrupol]     -1419.000095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184748 eV
 added-field ion interaction         16.659928 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26028E+00    rms(broyden)= 0.26028E+00
  rms(prec ) = 0.31461E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3045
  5.1163  5.1163  3.7410  3.4723  3.4723  2.1448  2.1448  2.1661  2.1661  1.7830
  1.7830  1.9391  1.9391  1.1216  1.0004  1.0004  1.1174  1.1174  1.4226  0.7387
  0.7387  1.0592  1.0592  0.8057  0.8057  0.7009  0.7009  0.3868  0.3868  0.6798
  0.6475  0.5502  0.3956  0.3956  0.3886  0.2324  0.2324  0.0635  0.0159  0.0012
  0.0187  0.0187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.91971188
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.94756828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15057143
  PAW double counting   =     10801.44794619   -10826.32292960
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.73265141
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42050898 eV

  energy without entropy =     -237.42050898  energy(sigma->0) =     -237.42050898


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




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time      1.9879: real time      1.9997
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     44.4616: real time     44.7894
 BZINTS: Fermi energy:   -5.490464;  120.000000 electrons
         Band energy:-0.159650E+04;  BLOECHL correction:   -0.018247
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4838: real time      4.5121
    MIXING:  cpu time      0.2917: real time      0.2931
    --------------------------------------------
      LOOP:  cpu time     51.2397: real time     51.6090

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.4246160E-02  (-0.8144154E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4719525 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.465099      0.000000     -0.693286 electrons x Angstroem
 Tr[quadrupol]     -1418.464004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184891 eV
 added-field ion interaction         16.666370 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19481E+00    rms(broyden)= 0.19481E+00
  rms(prec ) = 0.23278E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3098
  5.1918  4.7285  4.7285  3.3945  3.3945  2.4605  2.4605  1.4109  1.4109  2.1974
  2.1974  1.7824  1.7824  1.7798  1.7798  1.2019  1.2019  0.5800  1.3981  1.2386
  0.6653  0.6653  0.9828  0.8502  0.8502  0.7902  0.6850  0.6850  0.3255  0.3255
  0.5511  0.5511  0.3816  0.3816  0.4271  0.2595  0.2595  0.2556  0.0377  0.0377
  0.0072  0.0072  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.92601143
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.17804677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14928891
  PAW double counting   =     10801.50966539   -10826.38474625
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.50284633
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41626282 eV

  energy without entropy =     -237.41626282  energy(sigma->0) =     -237.41626282


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




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time      1.9885: real time      1.9989
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     43.5829: real time     43.9225
 BZINTS: Fermi energy:   -5.488842;  120.000000 electrons
         Band energy:-0.159594E+04;  BLOECHL correction:   -0.018616
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4697: real time      4.5011
    MIXING:  cpu time      0.3062: real time      0.3077
    --------------------------------------------
      LOOP:  cpu time     50.3622: real time     50.7452

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4682261E-02  (-0.3304386E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4747177 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.461855      0.000000     -0.691751 electrons x Angstroem
 Tr[quadrupol]     -1418.579140

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184074 eV
 added-field ion interaction         16.629475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19213E+00    rms(broyden)= 0.19213E+00
  rms(prec ) = 0.22717E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3381
  5.2588  5.0391  5.0391  2.5768  2.5768  3.2901  3.2901  1.5070  1.5070  1.2648
  1.8955  1.8955  2.1577  2.1577  2.0224  2.0224  1.1596  1.1596  1.3223  1.0040
  1.0040  1.0600  0.6824  0.6824  0.7903  0.7903  0.7016  0.7016  0.4300  0.4300
  0.4023  0.4023  0.2412  0.2412  0.0687  0.0687  0.0305  0.0004  0.0143  0.0862
  0.6342  0.3020  0.5219  0.4430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.88993373
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.70534325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15035809
  PAW double counting   =     10801.50494444   -10826.37992454
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.93595983
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41158056 eV

  energy without entropy =     -237.41158056  energy(sigma->0) =     -237.41158056


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




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time      1.9930: real time      2.0047
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.0763: real time     48.4333
 BZINTS: Fermi energy:   -5.492116;  120.000000 electrons
         Band energy:-0.159554E+04;  BLOECHL correction:   -0.018836
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4557: real time      4.4877
    MIXING:  cpu time      0.2829: real time      0.2847
    --------------------------------------------
      LOOP:  cpu time     54.8221: real time     55.2247

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.6960885E-02  (-0.1219689E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4832446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460270      0.000000     -0.691001 electrons x Angstroem
 Tr[quadrupol]     -1418.973226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183675 eV
 added-field ion interaction         16.611441 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14030E+00    rms(broyden)= 0.14030E+00
  rms(prec ) = 0.16649E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3145
  4.7917  4.6711  4.6711  3.8118  2.4932  2.4932  2.4736  2.2505  2.2505  1.1696
  1.1696  1.4790  1.4790  1.7720  1.7720  1.5494  1.3028  1.3028  0.4934  0.7663
  0.7663  0.9692  0.8177  0.8177  0.7081  0.7081  0.4502  0.4502  0.5358  0.4804
  0.4804  0.2779  0.2779  0.2286  0.2286  0.1348  0.0312  0.0312  0.0005  0.0234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87229950
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.07708084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15263813
  PAW double counting   =     10801.57992375   -10826.45486738
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.54194364
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40461968 eV

  energy without entropy =     -237.40461968  energy(sigma->0) =     -237.40461968


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




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time      1.9817: real time      1.9948
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     46.5078: real time     46.8615
 BZINTS: Fermi energy:   -5.491258;  120.000000 electrons
         Band energy:-0.159503E+04;  BLOECHL correction:   -0.019336
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4918: real time      4.5179
    MIXING:  cpu time      0.2769: real time      0.2783
    --------------------------------------------
      LOOP:  cpu time     53.2731: real time     53.6675

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6143222E-02  (-0.1816340E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4738323 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.465994      0.000000     -0.693709 electrons x Angstroem
 Tr[quadrupol]     -1420.647637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185117 eV
 added-field ion interaction         16.676551 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19231E+00    rms(broyden)= 0.19231E+00
  rms(prec ) = 0.22989E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3276
  4.7638  4.2987  4.2987  4.0206  3.1101  1.8296  1.8296  2.2745  2.2745  1.2962
  1.2962  1.7062  1.7062  2.0130  2.0130  0.9385  1.6314  1.6314  1.4237  0.8029
  0.8029  0.9633  0.8428  0.8428  0.7086  0.7086  0.4890  0.4890  0.5703  0.4887
  0.4887  0.3749  0.3749  0.2558  0.2558  0.1313  0.0389  0.0389  0.0001  0.0070
  0.4007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.93596623
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.66673779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15592542
  PAW double counting   =     10801.15120445   -10826.02526761
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.02626439
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41076290 eV

  energy without entropy =     -237.41076290  energy(sigma->0) =     -237.41076290


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




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time      1.9798: real time      1.9906
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.0246: real time     49.3729
 BZINTS: Fermi energy:   -5.492323;  120.000000 electrons
         Band energy:-0.159519E+04;  BLOECHL correction:   -0.019366
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4853: real time      4.5171
    MIXING:  cpu time      0.2794: real time      0.2808
    --------------------------------------------
      LOOP:  cpu time     55.7843: real time     56.1767

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5246058E-02  (-0.2123225E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4675393 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468672      0.000000     -0.694976 electrons x Angstroem
 Tr[quadrupol]     -1420.771226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185794 eV
 added-field ion interaction         16.707018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22400E+00    rms(broyden)= 0.22400E+00
  rms(prec ) = 0.26918E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2910
  4.7734  4.3067  4.3067  4.1040  3.1227  2.4511  2.4511  1.8208  1.8208  1.2786
  1.2786  2.1632  2.1632  1.3457  1.3457  1.5893  1.5893  0.6745  0.8355  0.8355
  1.1744  1.0733  0.5306  0.5306  0.7947  0.7947  0.7299  0.7299  0.6894  0.4097
  0.4097  0.4315  0.4444  0.4444  0.1918  0.1918  0.1488  0.1488  0.0642  0.0278
  0.0008  0.0044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.96575692
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.53609368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15624672
  PAW double counting   =     10801.08013655   -10825.95411157
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.19235469
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41600896 eV

  energy without entropy =     -237.41600896  energy(sigma->0) =     -237.41600896


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




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time      1.9818: real time      1.9927
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     39.9794: real time     40.2623
 BZINTS: Fermi energy:   -5.494359;  120.000000 electrons
         Band energy:-0.159533E+04;  BLOECHL correction:   -0.019318
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4804: real time      4.5124
    MIXING:  cpu time      0.2906: real time      0.2929
    --------------------------------------------
      LOOP:  cpu time     46.7460: real time     47.0741

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.2944062E-02  (-0.2401427E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4731577 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.467867      0.000000     -0.694595 electrons x Angstroem
 Tr[quadrupol]     -1420.692473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185591 eV
 added-field ion interaction         16.697859 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19465E+00    rms(broyden)= 0.19465E+00
  rms(prec ) = 0.23317E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2820
  4.7731  4.1921  4.1921  4.1344  3.1345  2.5256  2.5256  1.3696  1.3696  2.1468
  2.1468  1.5521  1.5521  1.6054  1.6054  0.8810  1.5613  1.5613  1.3552  0.8169
  0.8169  0.9125  0.8460  0.8460  0.5850  0.5850  0.7205  0.7205  0.2725  0.2725
  0.5743  0.5743  0.5015  0.4107  0.4107  0.2900  0.2900  0.2859  0.1305  0.0371
  0.0371  0.0002  0.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.95680118
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.38932146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15587165
  PAW double counting   =     10801.05719348   -10825.93115896
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.32686159
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41306490 eV

  energy without entropy =     -237.41306490  energy(sigma->0) =     -237.41306490


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




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time      1.9784: real time      1.9896
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.0921: real time     45.4242
 BZINTS: Fermi energy:   -5.499039;  120.000000 electrons
         Band energy:-0.159567E+04;  BLOECHL correction:   -0.019274
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4842: real time      4.5099
    MIXING:  cpu time      0.3026: real time      0.3040
    --------------------------------------------
      LOOP:  cpu time     51.8718: real time     52.2423

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1632472E-02  (-0.2344804E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4747727 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.467470      0.000000     -0.694407 electrons x Angstroem
 Tr[quadrupol]     -1420.571346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185490 eV
 added-field ion interaction         16.693340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18435E+00    rms(broyden)= 0.18435E+00
  rms(prec ) = 0.22169E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2847
  4.7987  4.5390  4.5390  4.1514  2.0412  3.1445  1.8485  1.8485  2.0417  2.0417
  2.1218  2.1218  1.8681  1.8681  1.0365  1.0152  1.0152  1.3707  1.2828  1.2828
  0.8186  0.8186  0.9283  0.9283  0.5585  0.5585  0.7586  0.7586  0.6476  0.4986
  0.4986  0.5275  0.4811  0.4094  0.4094  0.2661  0.2661  0.1282  0.1282  0.1168
  0.0193  0.0193  0.0003  0.0046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.95238247
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.03712094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15531518
  PAW double counting   =     10801.02594138   -10825.89985445
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.67250686
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41143242 eV

  energy without entropy =     -237.41143242  energy(sigma->0) =     -237.41143242


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




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time      1.9830: real time      1.9938
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     36.3234: real time     36.6053
 BZINTS: Fermi energy:   -5.499225;  120.000000 electrons
         Band energy:-0.159570E+04;  BLOECHL correction:   -0.019299
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4839: real time      4.5103
    MIXING:  cpu time      0.2863: real time      0.2882
    --------------------------------------------
      LOOP:  cpu time     43.0911: real time     43.4123

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.3674968E-03  (-0.7694314E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4744768 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468289      0.000000     -0.694795 electrons x Angstroem
 Tr[quadrupol]     -1420.475443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185697 eV
 added-field ion interaction         16.702654 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18598E+00    rms(broyden)= 0.18598E+00
  rms(prec ) = 0.22360E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2761
  4.6290  4.6290  4.1316  4.0081  2.4971  1.9538  1.9538  2.0913  2.0913  1.8426
  1.8426  1.7441  1.7441  0.8570  0.8570  1.4971  1.2185  1.2185  1.0669  1.0669
  1.3178  0.8503  0.8503  0.6317  0.6317  0.6192  0.6192  0.4507  0.3866  0.3866
  0.2785  0.2785  0.2783  0.2783  0.0422  0.0853  0.0537  0.0537  0.0100  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.96148980
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.02004689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15481905
  PAW double counting   =     10801.03445630   -10825.90840984
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.69851914
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41179992 eV

  energy without entropy =     -237.41179992  energy(sigma->0) =     -237.41179992


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




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time      1.9946: real time      2.0052
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.2950: real time     46.6307
 BZINTS: Fermi energy:   -5.517429;  120.000000 electrons
         Band energy:-0.159757E+04;  BLOECHL correction:   -0.017514
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4916: real time      4.5190
    MIXING:  cpu time      0.2749: real time      0.2763
    --------------------------------------------
      LOOP:  cpu time     53.0706: real time     53.4457

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4527359E-02  (-0.2041404E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4666596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.476047      0.000000     -0.698466 electrons x Angstroem
 Tr[quadrupol]     -1419.259739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187665 eV
 added-field ion interaction         16.790909 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19499E+00    rms(broyden)= 0.19499E+00
  rms(prec ) = 0.24521E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2539
  4.5526  4.5526  4.6150  4.0747  1.8331  1.9330  1.9330  2.1161  2.1161  1.9668
  1.9668  1.7177  1.7177  1.0068  1.5366  1.5366  1.4866  1.3214  0.9523  0.9523
  0.7950  0.7950  0.6379  0.6379  0.6472  0.6472  0.6143  0.3430  0.3430  0.2532
  0.2532  0.3341  0.3341  0.2684  0.2684  0.1259  0.0707  0.0764  0.0003  0.0381
  0.0381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.04777728
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.22687748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14731923
  PAW double counting   =     10800.89783443   -10825.77214384
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.57464770
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41632728 eV

  energy without entropy =     -237.41632728  energy(sigma->0) =     -237.41632728


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




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time      1.9964: real time      2.0071
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     51.0313: real time     51.4726
 BZINTS: Fermi energy:   -5.515598;  120.000000 electrons
         Band energy:-0.159763E+04;  BLOECHL correction:   -0.018443
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      4.4808: real time      4.5226
    MIXING:  cpu time      0.2831: real time      0.2850
    --------------------------------------------
      LOOP:  cpu time     57.8058: real time     58.3016

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1935971E-02  (-0.3387875E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4654769 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.476876      0.000000     -0.698859 electrons x Angstroem
 Tr[quadrupol]     -1419.208634

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187876 eV
 added-field ion interaction         16.800344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20144E+00    rms(broyden)= 0.20144E+00
  rms(prec ) = 0.25226E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2851
  4.9123  4.9123  4.0961  4.0961  2.5661  1.8790  1.8790  2.2101  2.2101  1.7922
  1.7922  1.8683  1.8683  1.8516  1.0872  1.0872  1.2567  1.2567  0.5983  1.3151
  0.8442  0.8442  0.9361  0.9361  0.7851  0.6076  0.6076  0.6160  0.6160  0.4566
  0.4566  0.3201  0.3201  0.2638  0.2638  0.3147  0.0723  0.0246  0.0006  0.0700
  0.0415  0.0415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.05700091
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.18161335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14655313
  PAW double counting   =     10800.85826729   -10825.73248562
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.63039641
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41826325 eV

  energy without entropy =     -237.41826325  energy(sigma->0) =     -237.41826325


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




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time      1.9921: real time      2.0030
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     41.1720: real time     41.4604
 BZINTS: Fermi energy:   -5.514181;  120.000000 electrons
         Band energy:-0.159742E+04;  BLOECHL correction:   -0.018487
       DOS:  cpu time      0.0094: real time      0.0095
    CHARGE:  cpu time      4.4924: real time      4.5177
    MIXING:  cpu time      0.2917: real time      0.2937
    --------------------------------------------
      LOOP:  cpu time     47.9634: real time     48.2900

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.1887350E-02  (-0.2491846E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4660419 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.476036      0.000000     -0.698461 electrons x Angstroem
 Tr[quadrupol]     -1419.491875

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187662 eV
 added-field ion interaction         16.790783 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19916E+00    rms(broyden)= 0.19916E+00
  rms(prec ) = 0.24948E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3039
  4.6690  4.6690  3.2364  4.2706  2.2656  3.3606  1.7931  1.7931  1.8245  1.8245
  2.1740  2.0946  2.0946  1.8971  1.8971  1.4823  1.4823  1.3083  1.1555  1.1555
  0.7447  0.7447  0.8195  0.8195  0.6956  0.6956  0.7798  0.6550  0.6550  0.5544
  0.5544  0.3672  0.3033  0.3033  0.2257  0.2257  0.0814  0.0814  0.1294  0.1294
  0.0477  0.0004  0.0074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.04765330
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.38044799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14805796
  PAW double counting   =     10800.92779301   -10825.80205885
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.42178413
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41637590 eV

  energy without entropy =     -237.41637590  energy(sigma->0) =     -237.41637590


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




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time      1.9926: real time      2.0035
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.6176: real time     43.9327
 BZINTS: Fermi energy:   -5.513781;  120.000000 electrons
         Band energy:-0.159742E+04;  BLOECHL correction:   -0.018502
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4904: real time      4.5220
    MIXING:  cpu time      0.3035: real time      0.3059
    --------------------------------------------
      LOOP:  cpu time     50.4187: real time     50.7788

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.2772216E-02  (-0.4628888E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4652301 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.476954      0.000000     -0.698895 electrons x Angstroem
 Tr[quadrupol]     -1419.529339

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187895 eV
 added-field ion interaction         16.801227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20310E+00    rms(broyden)= 0.20310E+00
  rms(prec ) = 0.25417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2973
  4.8443  4.8443  3.4767  4.2545  2.2916  2.9695  2.3096  2.3096  2.1591  2.1105
  1.8606  1.8606  1.8582  1.8582  1.4465  1.4465  0.8395  0.8395  1.1883  1.1883
  1.2631  1.2631  0.4591  0.4591  0.2350  0.7823  0.7823  0.8157  0.7184  0.7184
  0.6358  0.6358  0.4750  0.4750  0.3440  0.2282  0.2282  0.0932  0.1838  0.1838
  0.0713  0.0713  0.0038  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.05786425
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.39126690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14822972
  PAW double counting   =     10800.95161473   -10825.82593340
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.42406732
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41914812 eV

  energy without entropy =     -237.41914812  energy(sigma->0) =     -237.41914812


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




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time      1.9922: real time      2.0053
    SETDIJ:  cpu time      0.0052: real time      0.0054
     EDDAV:  cpu time     38.4546: real time     38.7401
 BZINTS: Fermi energy:   -5.513321;  120.000000 electrons
         Band energy:-0.159737E+04;  BLOECHL correction:   -0.018568
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4942: real time      4.5222
    MIXING:  cpu time      0.2730: real time      0.2748
    --------------------------------------------
      LOOP:  cpu time     45.2282: real time     45.5568

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.1191964E-02  (-0.4961740E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4655366 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.476506      0.000000     -0.698683 electrons x Angstroem
 Tr[quadrupol]     -1419.542282

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187781 eV
 added-field ion interaction         16.796128 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20185E+00    rms(broyden)= 0.20185E+00
  rms(prec ) = 0.25259E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2887
  3.5417  4.4555  4.4555  4.2062  2.8591  2.8591  2.3345  2.5791  2.1584  1.9939
  1.9939  1.7298  1.7298  1.4257  0.8157  0.8157  1.2438  1.1452  1.1452  0.9307
  0.9307  0.3449  0.7043  0.7043  0.4232  0.4232  0.5981  0.5981  0.4880  0.4880
  0.1940  0.1940  0.3753  0.1175  0.1175  0.0430  0.0057  0.0057  0.1647  0.2089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.05287943
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.44422195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14832096
  PAW double counting   =     10800.96724715   -10825.84156377
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.36502877
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41795615 eV

  energy without entropy =     -237.41795615  energy(sigma->0) =     -237.41795615


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




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time      1.9854: real time      1.9991
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.9894: real time     46.3499
 BZINTS: Fermi energy:   -5.526640;  120.000000 electrons
         Band energy:-0.159716E+04;  BLOECHL correction:   -0.012031
       DOS:  cpu time      0.0092: real time      0.0093
    CHARGE:  cpu time      4.4713: real time      4.4984
    MIXING:  cpu time      0.2722: real time      0.2738
    --------------------------------------------
      LOOP:  cpu time     52.7331: real time     53.1360

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.4784551E-02  (-0.6345965E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4753357 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474169      0.000000     -0.697577 electrons x Angstroem
 Tr[quadrupol]     -1420.184449

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187188 eV
 added-field ion interaction         16.769545 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16054E+00    rms(broyden)= 0.16054E+00
  rms(prec ) = 0.20779E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2829
  4.5207  4.5207  3.3245  2.8343  3.4410  2.7084  2.7084  2.1118  2.1118  2.1020
  2.1020  2.0146  2.0146  1.6665  1.5205  0.6812  0.6812  0.9541  0.9541  1.0699
  1.0699  0.7217  0.7217  0.2967  0.7584  0.7584  0.2560  0.2560  0.5817  0.5817
  0.5361  0.5361  0.3862  0.3862  0.3915  0.0881  0.0881  0.0667  0.0667  0.0059
  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.02689026
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.61917377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14338824
  PAW double counting   =     10800.51167713   -10825.38514919
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.15521508
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41317160 eV

  energy without entropy =     -237.41317160  energy(sigma->0) =     -237.41317160


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




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time      1.9840: real time      1.9963
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.6248: real time     49.9872
 BZINTS: Fermi energy:   -5.528258;  120.000000 electrons
         Band energy:-0.159731E+04;  BLOECHL correction:   -0.011954
       DOS:  cpu time      0.0092: real time      0.0093
    CHARGE:  cpu time      4.4966: real time      4.5297
    MIXING:  cpu time      0.2809: real time      0.2828
    --------------------------------------------
      LOOP:  cpu time     56.4010: real time     56.8107

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6620077E-03  (-0.8259282E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4752088 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474567      0.000000     -0.697766 electrons x Angstroem
 Tr[quadrupol]     -1420.133087

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187289 eV
 added-field ion interaction         16.774077 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16056E+00    rms(broyden)= 0.16056E+00
  rms(prec ) = 0.20799E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2654
  4.6359  4.6359  3.4749  2.5950  2.7228  2.7228  3.3888  2.2668  2.2668  2.0243
  2.0243  2.0589  1.8860  1.7063  1.4918  0.7563  0.7563  0.9890  0.9890  1.0697
  1.0697  0.4787  0.6383  0.6383  0.7753  0.7753  0.5860  0.5860  0.5497  0.3848
  0.3848  0.4898  0.3959  0.2568  0.2568  0.1169  0.1169  0.1193  0.0289  0.0050
  0.0046  0.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.03132056
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.46429025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14275935
  PAW double counting   =     10800.48120727   -10825.35465625
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.31458508
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41383361 eV

  energy without entropy =     -237.41383361  energy(sigma->0) =     -237.41383361


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




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time      1.9900: real time      2.0052
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     46.6096: real time     46.9568
 BZINTS: Fermi energy:   -5.529783;  120.000000 electrons
         Band energy:-0.159748E+04;  BLOECHL correction:   -0.009230
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4718: real time      4.4977
    MIXING:  cpu time      0.2933: real time      0.2952
    --------------------------------------------
      LOOP:  cpu time     53.3797: real time     53.7699

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1696905E-02  (-0.2155079E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4747299 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.475573      0.000000     -0.698242 electrons x Angstroem
 Tr[quadrupol]     -1420.110292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187544 eV
 added-field ion interaction         16.785523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16160E+00    rms(broyden)= 0.16160E+00
  rms(prec ) = 0.21053E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2665
  4.7070  4.7070  3.4466  2.4879  3.4415  2.5579  2.5579  2.2620  2.2620  2.3719
  2.0276  2.0276  1.9604  1.7414  1.5728  0.8681  0.8681  0.9941  0.9941  1.0703
  1.0353  1.0353  0.4787  0.6129  0.6129  0.7767  0.7767  0.5823  0.5287  0.5287
  0.2774  0.2774  0.4362  0.4362  0.3734  0.2243  0.2243  0.1173  0.1173  0.0395
  0.0395  0.0019  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.04251146
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.31118546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14245599
  PAW double counting   =     10800.50970391   -10825.38321469
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.47681871
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41213670 eV

  energy without entropy =     -237.41213670  energy(sigma->0) =     -237.41213670


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




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time      1.9941: real time      2.0057
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     42.6668: real time     43.2267
 BZINTS: Fermi energy:   -5.529808;  120.000000 electrons
         Band energy:-0.159742E+04;  BLOECHL correction:   -0.009210
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4599: real time      4.4973
    MIXING:  cpu time      0.3007: real time      0.3022
    --------------------------------------------
      LOOP:  cpu time     49.4353: real time     50.0458

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3554641E-02  (-0.4662935E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4755648 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474262      0.000000     -0.697622 electrons x Angstroem
 Tr[quadrupol]     -1419.869714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187211 eV
 added-field ion interaction         16.770612 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15821E+00    rms(broyden)= 0.15821E+00
  rms(prec ) = 0.20612E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2417
  4.7329  4.7329  3.4760  2.4545  3.4306  2.4258  2.4258  1.9024  1.9024  2.4882
  1.9459  1.9459  1.9939  1.9939  1.5585  0.6663  0.7469  0.7469  1.0959  1.0959
  0.5865  0.5865  0.9241  0.9241  0.8596  0.8596  0.5270  0.5270  0.6583  0.6583
  0.2763  0.2763  0.0219  0.0219  0.0010  0.0437  0.0437  0.6521  0.5786  0.4928
  0.4928  0.3260  0.3260  0.2106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.02793298
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.34606537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14160039
  PAW double counting   =     10800.49653395   -10825.37006954
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.42292528
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40858206 eV

  energy without entropy =     -237.40858206  energy(sigma->0) =     -237.40858206


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




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time      1.9957: real time      2.0062
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.8515: real time     44.1653
 BZINTS: Fermi energy:   -5.513701;  120.000000 electrons
         Band energy:-0.159635E+04;  BLOECHL correction:   -0.012364
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4576: real time      4.4878
    MIXING:  cpu time      0.2822: real time      0.2839
    --------------------------------------------
      LOOP:  cpu time     50.6012: real time     50.9573

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.1369441E-01  (-0.9272004E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4958241 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.464040      0.000000     -0.692784 electrons x Angstroem
 Tr[quadrupol]     -1418.541883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184624 eV
 added-field ion interaction         16.654320 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70186E-01    rms(broyden)= 0.70185E-01
  rms(prec ) = 0.87785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2340
  4.8944  3.2207  3.9033  2.9387  2.9387  3.1769  2.2089  2.1648  2.1648  2.2086
  1.0070  1.0070  1.8854  1.1365  1.1365  1.3355  1.2467  1.2467  0.6405  0.6405
  0.3743  0.3743  0.6937  0.6937  0.8021  0.8021  0.8458  0.0934  0.0934  0.0287
  0.0145  0.0027  0.0276  0.2292  0.5145  0.5145  0.6560  0.5920  0.4523  0.4523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.91422848
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.28983642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14113059
  PAW double counting   =     10800.68195141   -10825.55604936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.35072315
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39488765 eV

  energy without entropy =     -237.39488765  energy(sigma->0) =     -237.39488765


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




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time      1.9950: real time      2.0054
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     49.8917: real time     50.2534
 BZINTS: Fermi energy:   -5.507233;  120.000000 electrons
         Band energy:-0.159600E+04;  BLOECHL correction:   -0.016866
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4839: real time      4.5098
    MIXING:  cpu time      0.2669: real time      0.2682
    --------------------------------------------
      LOOP:  cpu time     56.6519: real time     57.0513

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1770118E-01  (-0.3782437E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4694819 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.470159      0.000000     -0.695680 electrons x Angstroem
 Tr[quadrupol]     -1418.095786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186171 eV
 added-field ion interaction         16.723935 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16839E+00    rms(broyden)= 0.16839E+00
  rms(prec ) = 0.21763E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2034
  4.6219  3.8053  2.4622  3.1710  2.1217  2.1217  2.6310  2.6310  2.2207  2.0287
  2.0287  1.8258  0.9225  0.9225  1.2894  1.2894  1.4182  0.6067  1.0457  1.0457
  0.8338  0.8338  0.7555  0.7555  0.9117  0.4562  0.4562  0.7430  0.5649  0.5649
  0.5266  0.4965  0.4965  0.2471  0.2471  0.0926  0.0926  0.0181  0.0247  0.0028
  0.0106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.98229706
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.72381697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14133162
  PAW double counting   =     10800.74568078   -10825.62011684
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.00237529
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41258884 eV

  energy without entropy =     -237.41258884  energy(sigma->0) =     -237.41258884


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




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time      1.9925: real time      2.0032
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.5417: real time     46.8931
 BZINTS: Fermi energy:   -5.505797;  120.000000 electrons
         Band energy:-0.159563E+04;  BLOECHL correction:   -0.015836
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4795: real time      4.5118
    MIXING:  cpu time      0.2820: real time      0.2840
    --------------------------------------------
      LOOP:  cpu time     53.3100: real time     53.7066

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.9111524E-02  (-0.3012778E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4880996 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468981      0.000000     -0.695123 electrons x Angstroem
 Tr[quadrupol]     -1418.506956

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185872 eV
 added-field ion interaction         16.710533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97630E-01    rms(broyden)= 0.97630E-01
  rms(prec ) = 0.12387E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1645
  4.7408  2.9804  3.7548  3.1044  1.6858  1.6858  2.4116  2.4116  2.1511  1.9699
  1.9699  2.0125  1.5278  1.5278  0.8887  0.8887  1.4142  0.3929  0.3929  0.9223
  0.9223  1.0745  0.4413  0.4413  0.8425  0.8286  0.8286  0.7051  0.7051  0.5001
  0.5001  0.3449  0.3449  0.5160  0.4533  0.3430  0.1613  0.0493  0.0269  0.0269
  0.0165  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.96919307
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.08036549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14306918
  PAW double counting   =     10800.63564745   -10825.50984866
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.62558367
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40347731 eV

  energy without entropy =     -237.40347731  energy(sigma->0) =     -237.40347731


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




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time      1.9985: real time      2.0116
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     42.3985: real time     42.7953
 BZINTS: Fermi energy:   -5.507403;  120.000000 electrons
         Band energy:-0.159638E+04;  BLOECHL correction:   -0.017980
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4881: real time      4.5210
    MIXING:  cpu time      0.2812: real time      0.2827
    --------------------------------------------
      LOOP:  cpu time     49.1809: real time     49.6253

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1245240E-01  (-0.3438138E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4658499 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474791      0.000000     -0.697872 electrons x Angstroem
 Tr[quadrupol]     -1417.858994

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187346 eV
 added-field ion interaction         16.776629 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19226E+00    rms(broyden)= 0.19226E+00
  rms(prec ) = 0.24328E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1971
  4.1531  4.1531  3.0233  3.0233  2.7974  1.5534  1.5534  2.2822  2.2822  1.9785
  1.9785  1.9872  1.9872  2.0068  2.0068  1.3454  1.3454  0.9520  0.9520  0.4351
  0.5818  0.5818  0.4661  0.4661  0.8981  0.8981  0.4905  0.4905  0.5520  0.5520
  0.6427  0.6427  0.6961  0.5089  0.4638  0.3513  0.1825  0.0573  0.0573  0.0417
  0.0375  0.0155  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.03381574
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.40166423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14171313
  PAW double counting   =     10800.66338330   -10825.53768160
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.37990684
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41592971 eV

  energy without entropy =     -237.41592971  energy(sigma->0) =     -237.41592971


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




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time      2.0010: real time      2.0117
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.7853: real time     48.1485
 BZINTS: Fermi energy:   -5.508735;  120.000000 electrons
         Band energy:-0.159635E+04;  BLOECHL correction:   -0.016500
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      4.4866: real time      4.5134
    MIXING:  cpu time      0.3040: real time      0.3055
    --------------------------------------------
      LOOP:  cpu time     54.5918: real time     54.9938

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1314965E-01  (-0.2813787E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4858150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.470572      0.000000     -0.695875 electrons x Angstroem
 Tr[quadrupol]     -1417.664029

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186275 eV
 added-field ion interaction         16.728627 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10313E+00    rms(broyden)= 0.10313E+00
  rms(prec ) = 0.12948E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1913
  3.1810  4.0934  4.0934  2.7741  2.7741  3.0738  1.5935  1.5935  1.6688  1.6688
  2.2410  2.2410  1.8729  1.7244  1.7244  1.2296  1.2296  0.6099  1.2806  1.0919
  1.0919  0.5192  0.5192  0.5474  0.5474  0.8883  0.8883  0.6343  0.6343  0.6885
  0.4535  0.4535  0.5510  0.5510  0.4858  0.4858  0.3590  0.1775  0.0490  0.0365
  0.0365  0.0306  0.0265  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.98688435
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.36890176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14158060
  PAW double counting   =     10800.66947144   -10825.54378430
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.35244119
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40278006 eV

  energy without entropy =     -237.40278006  energy(sigma->0) =     -237.40278006


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




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time      1.9981: real time      2.0103
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     43.2477: real time     43.5684
 BZINTS: Fermi energy:   -5.511614;  120.000000 electrons
         Band energy:-0.159651E+04;  BLOECHL correction:   -0.015586
       DOS:  cpu time      0.0092: real time      0.0093
    CHARGE:  cpu time      4.4652: real time      4.4915
    MIXING:  cpu time      0.2812: real time      0.2831
    --------------------------------------------
      LOOP:  cpu time     50.0071: real time     50.3681

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.5024835E-02  (-0.5640611E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4882785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.474590      0.000000     -0.697777 electrons x Angstroem
 Tr[quadrupol]     -1417.341133

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187295 eV
 added-field ion interaction         16.774337 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88792E-01    rms(broyden)= 0.88792E-01
  rms(prec ) = 0.11261E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1466
  2.7737  2.7737  3.5209  3.5209  3.0865  3.0865  2.3431  2.3431  1.8564  1.8564
  1.8268  0.8897  0.8897  0.8534  1.0796  1.0796  1.1507  1.1249  1.1249  0.8947
  0.8947  0.6466  0.6466  0.4755  0.4755  0.6278  0.6278  0.6258  0.5602  0.5602
  0.4532  0.4532  0.3123  0.1978  0.0754  0.0754  0.0437  0.0010  0.0086  0.0292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.03157521
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.24649502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14132248
  PAW double counting   =     10800.74895807   -10825.62354355
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.51398321
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39775522 eV

  energy without entropy =     -237.39775522  energy(sigma->0) =     -237.39775522


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




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time      2.0003: real time      2.0106
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     42.3255: real time     42.6542
 BZINTS: Fermi energy:   -5.508305;  120.000000 electrons
         Band energy:-0.159599E+04;  BLOECHL correction:   -0.015851
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4835: real time      4.5086
    MIXING:  cpu time      0.2722: real time      0.2736
    --------------------------------------------
      LOOP:  cpu time     49.0961: real time     49.4616

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.3524602E-02  (-0.3610101E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4854237 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.473350      0.000000     -0.697190 electrons x Angstroem
 Tr[quadrupol]     -1417.969571

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186980 eV
 added-field ion interaction         16.760231 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10380E+00    rms(broyden)= 0.10380E+00
  rms(prec ) = 0.13139E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1568
  3.2662  3.7140  3.7140  2.3377  3.0764  3.0764  2.0517  2.0517  1.4072  1.8843
  1.8360  1.7821  1.7821  1.1601  1.1601  0.7940  0.7940  1.1114  1.1114  0.8813
  0.8813  0.9058  0.7303  0.7303  0.6726  0.6726  0.4016  0.4016  0.6355  0.6043
  0.3675  0.3675  0.3125  0.2100  0.2100  0.1323  0.1323  0.0189  0.0244  0.0244
  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.01778376
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.76533068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14338213
  PAW double counting   =     10800.72909689   -10825.60347307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.98714966
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40127983 eV

  energy without entropy =     -237.40127983  energy(sigma->0) =     -237.40127983


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




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time      2.0004: real time      2.0109
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     42.9725: real time     43.2820
 BZINTS: Fermi energy:   -5.508295;  120.000000 electrons
         Band energy:-0.159599E+04;  BLOECHL correction:   -0.015878
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4901: real time      4.5151
    MIXING:  cpu time      0.2762: real time      0.2775
    --------------------------------------------
      LOOP:  cpu time     49.7532: real time     50.0997

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.9859695E-04  (-0.2642506E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4853534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.473359      0.000000     -0.697194 electrons x Angstroem
 Tr[quadrupol]     -1417.963798

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186982 eV
 added-field ion interaction         16.760335 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10412E+00    rms(broyden)= 0.10412E+00
  rms(prec ) = 0.13180E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1367
  3.2684  3.7540  3.7540  2.3850  3.0602  3.0602  2.1317  2.1317  1.4921  2.0489
  2.0489  1.5348  1.5348  1.1659  1.1659  0.8185  0.7370  1.1983  1.0728  1.0728
  0.8692  0.8692  0.7329  0.7329  0.6630  0.6630  0.5968  0.5968  0.3665  0.3665
  0.3426  0.3426  0.1700  0.1700  0.2980  0.2069  0.2069  0.0377  0.0320  0.0197
  0.0197  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.01788600
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.76316860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14335411
  PAW double counting   =     10800.73047986   -10825.60486107
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.98947953
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40137842 eV

  energy without entropy =     -237.40137842  energy(sigma->0) =     -237.40137842


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




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time      2.0031: real time      2.0136
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     36.8836: real time     37.1908
 BZINTS: Fermi energy:   -5.508515;  120.000000 electrons
         Band energy:-0.159600E+04;  BLOECHL correction:   -0.015872
       DOS:  cpu time      0.0094: real time      0.0095
    CHARGE:  cpu time      4.4841: real time      4.5111
    MIXING:  cpu time      0.2859: real time      0.2875
    --------------------------------------------
      LOOP:  cpu time     43.6716: real time     44.0179

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.7725383E-04  (-0.1123380E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4851903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.473598      0.000000     -0.697307 electrons x Angstroem
 Tr[quadrupol]     -1417.984953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187043 eV
 added-field ion interaction         16.763048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10448E+00    rms(broyden)= 0.10448E+00
  rms(prec ) = 0.13246E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1352
  3.3363  3.8794  3.8794  3.0190  3.0190  1.7040  2.1067  2.1067  2.2454  2.2454
  1.3900  1.3900  1.5593  1.5593  1.0034  1.0034  1.0062  1.0062  1.1425  1.1425
  1.0809  0.4649  0.4649  0.8020  0.8020  0.3650  0.3650  0.6106  0.6106  0.6026
  0.6026  0.5610  0.4060  0.3110  0.3110  0.2157  0.2157  0.1084  0.1084  0.0228
  0.0228  0.0145  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.02053792
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.75786990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14343526
  PAW double counting   =     10800.68684029   -10825.56116881
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.99764125
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40145568 eV

  energy without entropy =     -237.40145568  energy(sigma->0) =     -237.40145568


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




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time      1.9863: real time      2.0035
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.8902: real time     45.2427
 BZINTS: Fermi energy:   -5.509585;  120.000000 electrons
         Band energy:-0.159588E+04;  BLOECHL correction:   -0.013916
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      4.4671: real time      4.4961
    MIXING:  cpu time      0.3005: real time      0.3020
    --------------------------------------------
      LOOP:  cpu time     51.6589: real time     52.0590

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.6868565E-02  (-0.7852183E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4935494 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.472495      0.000000     -0.696785 electrons x Angstroem
 Tr[quadrupol]     -1418.029378

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186763 eV
 added-field ion interaction         16.750501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68664E-01    rms(broyden)= 0.68664E-01
  rms(prec ) = 0.89019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1455
  3.3516  4.3886  3.4602  2.9735  2.9735  1.4987  1.4987  1.3891  2.3743  1.7950
  1.7950  1.4077  1.4077  1.9190  1.9190  1.4277  1.4277  1.2192  1.2192  1.1910
  1.1910  0.3200  0.3200  0.7392  0.7392  0.8412  0.3877  0.3877  0.6715  0.6715
  0.5035  0.5035  0.5798  0.4069  0.3351  0.3351  0.2852  0.2852  0.1264  0.0380
  0.0460  0.0257  0.0257  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.00827144
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.85635962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14345015
  PAW double counting   =     10800.88664827   -10825.76143593
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.87957223
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39458711 eV

  energy without entropy =     -237.39458711  energy(sigma->0) =     -237.39458711


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




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time      1.9851: real time      1.9957
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.4337: real time     44.7878
 BZINTS: Fermi energy:   -5.503099;  120.000000 electrons
         Band energy:-0.159564E+04;  BLOECHL correction:   -0.016329
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      4.4597: real time      4.4901
    MIXING:  cpu time      0.2802: real time      0.2824
    --------------------------------------------
      LOOP:  cpu time     51.1730: real time     51.5705

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4468883E-03  (-0.1008492E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4886365 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.471155      0.000000     -0.696151 electrons x Angstroem
 Tr[quadrupol]     -1417.947023

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186423 eV
 added-field ion interaction         16.735261 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91516E-01    rms(broyden)= 0.91516E-01
  rms(prec ) = 0.11465E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0746
  3.4220  3.7170  1.6529  2.1558  2.1558  2.3947  2.3947  2.4167  2.4167  1.9620
  0.8631  0.8631  1.1331  1.1331  1.4761  1.2654  1.2654  1.2911  0.5835  1.0692
  0.6310  0.6310  0.7674  0.7674  0.7229  0.6656  0.6656  0.4744  0.3507  0.3507
  0.2924  0.1920  0.1920  0.1931  0.1850  0.1073  0.1073  0.0465  0.0112  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.99337119
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.08664791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14528840
  PAW double counting   =     10801.07448352   -10825.94944275
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.63649724
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39503400 eV

  energy without entropy =     -237.39503400  energy(sigma->0) =     -237.39503400


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




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time      1.9798: real time      1.9921
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     48.3637: real time     48.7301
 BZINTS: Fermi energy:   -5.499581;  120.000000 electrons
         Band energy:-0.159528E+04;  BLOECHL correction:   -0.016204
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4704: real time      4.4968
    MIXING:  cpu time      0.2649: real time      0.2663
    --------------------------------------------
      LOOP:  cpu time     55.0922: real time     55.4988

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.3868692E-02  (-0.1655130E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4910098 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.465251      0.000000     -0.693358 electrons x Angstroem
 Tr[quadrupol]     -1417.765799

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184930 eV
 added-field ion interaction         16.668102 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80421E-01    rms(broyden)= 0.80421E-01
  rms(prec ) = 0.10091E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0654
  2.9537  3.7083  2.7171  2.7171  1.7092  2.1025  2.1025  2.2671  2.2671  2.1709
  1.4260  1.4260  0.7795  0.7795  0.6399  1.3338  1.3338  1.2677  1.0123  1.0123
  0.6278  0.6278  0.7771  0.7771  0.6881  0.6881  0.6688  0.4123  0.4123  0.5050
  0.2778  0.2778  0.1976  0.1976  0.0093  0.0003  0.0595  0.0595  0.1427  0.2478
  0.3022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.92770545
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.36984521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14584871
  PAW double counting   =     10801.23567718   -10826.11073238
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.28422987
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39116531 eV

  energy without entropy =     -237.39116531  energy(sigma->0) =     -237.39116531


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




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time      1.9809: real time      1.9913
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     42.9756: real time     43.2906
 BZINTS: Fermi energy:   -5.496966;  120.000000 electrons
         Band energy:-0.159491E+04;  BLOECHL correction:   -0.009915
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4629: real time      4.4897
    MIXING:  cpu time      0.2769: real time      0.2782
    --------------------------------------------
      LOOP:  cpu time     49.7101: real time     50.0639

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.8715132E-02  (-0.6129873E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4917286 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.461293      0.000000     -0.691484 electrons x Angstroem
 Tr[quadrupol]     -1417.686072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183932 eV
 added-field ion interaction         16.623071 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76549E-01    rms(broyden)= 0.76549E-01
  rms(prec ) = 0.96459E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0957
  3.8321  2.3979  3.2899  3.2899  2.2849  2.2849  1.5948  2.1972  2.1972  2.1458
  1.5561  1.5561  1.7093  0.7772  0.7772  0.9673  0.9673  1.3496  1.3496  0.3922
  0.6904  0.6904  0.9097  0.9097  0.7369  0.7369  0.6653  0.6325  0.6325  0.3397
  0.3397  0.3746  0.3746  0.1836  0.1836  0.2404  0.2404  0.1104  0.0583  0.0426
  0.0081  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.88367239
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.69260029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14646861
  PAW double counting   =     10801.25972485   -10826.13475535
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.90937119
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38245018 eV

  energy without entropy =     -237.38245018  energy(sigma->0) =     -237.38245018


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




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time      1.9828: real time      1.9948
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     38.0979: real time     38.3830
 BZINTS: Fermi energy:   -5.496371;  120.000000 electrons
         Band energy:-0.159479E+04;  BLOECHL correction:   -0.009966
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4732: real time      4.4982
    MIXING:  cpu time      0.2844: real time      0.2858
    --------------------------------------------
      LOOP:  cpu time     44.8525: real time     45.1760

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.2753777E-04  (-0.3168343E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4917461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460033      0.000000     -0.690889 electrons x Angstroem
 Tr[quadrupol]     -1417.568696

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183615 eV
 added-field ion interaction         16.608745 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76340E-01    rms(broyden)= 0.76340E-01
  rms(prec ) = 0.96227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1363
  5.5128  4.0153  2.8789  2.0836  2.0836  2.3708  2.3708  2.4078  1.5203  2.1202
  1.5970  1.5970  1.6349  1.0751  1.0751  0.6361  0.6361  1.2773  1.2773  0.4348
  0.6296  0.6296  0.7682  0.7682  0.8613  0.8613  0.7092  0.7092  0.6501  0.6501
  0.6047  0.6047  0.2957  0.2957  0.3205  0.2032  0.2032  0.2310  0.1561  0.0506
  0.0506  0.0025  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.86966286
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.79521504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14656997
  PAW double counting   =     10801.25504615   -10826.13007977
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.79281761
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38242264 eV

  energy without entropy =     -237.38242264  energy(sigma->0) =     -237.38242264


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




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time      1.9785: real time      1.9889
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     36.3086: real time     36.5993
 BZINTS: Fermi energy:   -5.496022;  120.000000 electrons
         Band energy:-0.159480E+04;  BLOECHL correction:   -0.010492
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4552: real time      4.4833
    MIXING:  cpu time      0.2918: real time      0.2932
    --------------------------------------------
      LOOP:  cpu time     43.0484: real time     43.3790

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.7781356E-03  (-0.7207942E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4916514 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460580      0.000000     -0.691147 electrons x Angstroem
 Tr[quadrupol]     -1417.627358

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183753 eV
 added-field ion interaction         16.614967 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77099E-01    rms(broyden)= 0.77099E-01
  rms(prec ) = 0.97014E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1322
  4.8414  4.8414  1.9311  2.2221  2.2221  2.7149  1.4815  1.7912  1.7912  2.2329
  2.2329  2.1746  1.7197  1.0589  1.0589  0.7751  0.7751  1.1574  1.1574  1.2254
  1.2254  0.6301  0.6301  0.3466  0.8381  0.8381  0.7502  0.7502  0.7114  0.6189
  0.6189  0.5578  0.2946  0.2946  0.2523  0.2523  0.2571  0.2571  0.0936  0.0936
  0.0066  0.0018  0.0469  0.0469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87574720
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.79397504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14668515
  PAW double counting   =     10801.26348026   -10826.13852135
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.80102780
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38320077 eV

  energy without entropy =     -237.38320077  energy(sigma->0) =     -237.38320077


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




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time      1.9790: real time      1.9893
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     37.1706: real time     37.4785
 BZINTS: Fermi energy:   -5.498678;  120.000000 electrons
         Band energy:-0.159497E+04;  BLOECHL correction:   -0.015830
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4585: real time      4.4974
    MIXING:  cpu time      0.2771: real time      0.2789
    --------------------------------------------
      LOOP:  cpu time     43.9019: real time     44.2608

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.7004748E-02  (-0.7414403E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4912432 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.461086      0.000000     -0.691387 electrons x Angstroem
 Tr[quadrupol]     -1417.410249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183880 eV
 added-field ion interaction         16.620724 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78528E-01    rms(broyden)= 0.78528E-01
  rms(prec ) = 0.98922E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1114
  3.7323  3.7323  3.6293  2.2329  2.2329  2.4046  1.1993  1.1993  1.2238  1.2238
  2.0980  1.6933  1.6933  1.2717  1.2717  1.3359  1.3359  1.1802  1.1802  0.9212
  0.9212  0.5321  0.5321  0.6315  0.6315  0.7465  0.6385  0.4853  0.4853  0.4938
  0.2755  0.2755  0.2540  0.2540  0.2653  0.2026  0.0287  0.0040  0.0058  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.88137704
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.64064337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14632194
  PAW double counting   =     10801.25759697   -10826.13262077
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.96664813
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39020552 eV

  energy without entropy =     -237.39020552  energy(sigma->0) =     -237.39020552


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




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time      1.9803: real time      1.9929
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.0321: real time     45.3762
 BZINTS: Fermi energy:   -5.502957;  120.000000 electrons
         Band energy:-0.159536E+04;  BLOECHL correction:   -0.015271
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      4.4553: real time      4.4832
    MIXING:  cpu time      0.2685: real time      0.2700
    --------------------------------------------
      LOOP:  cpu time     51.7506: real time     52.1369

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2086160E-02  (-0.2776508E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4936528 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.464210      0.000000     -0.692865 electrons x Angstroem
 Tr[quadrupol]     -1417.394730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184667 eV
 added-field ion interaction         16.656261 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70006E-01    rms(broyden)= 0.70006E-01
  rms(prec ) = 0.89416E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1428
  3.9419  3.7298  3.7298  2.1848  2.1848  2.1611  2.1611  1.7200  1.7200  1.8123
  1.8123  1.2675  1.2284  1.2284  1.5621  1.1304  1.1304  1.3026  1.2131  0.9108
  0.9108  0.8454  0.8454  0.5609  0.5609  0.7434  0.7434  0.6380  0.4795  0.4795
  0.2837  0.2837  0.3681  0.3681  0.2788  0.1948  0.0652  0.0652  0.0035  0.0019
  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.91612697
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.28235991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14696698
  PAW double counting   =     10801.07999395   -10825.95485706
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.36257340
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39229168 eV

  energy without entropy =     -237.39229168  energy(sigma->0) =     -237.39229168


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




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time      1.9831: real time      1.9943
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.7266: real time     42.0347
 BZINTS: Fermi energy:   -5.502924;  120.000000 electrons
         Band energy:-0.159529E+04;  BLOECHL correction:   -0.015168
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.5084: real time      4.5351
    MIXING:  cpu time      0.2761: real time      0.2775
    --------------------------------------------
      LOOP:  cpu time     48.5085: real time     48.8561

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.9020713E-03  (-0.2569021E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4930273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.464346      0.000000     -0.692929 electrons x Angstroem
 Tr[quadrupol]     -1417.447138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184701 eV
 added-field ion interaction         16.657803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73386E-01    rms(broyden)= 0.73386E-01
  rms(prec ) = 0.93553E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1418
  4.3723  4.3723  2.0816  2.0816  3.1007  1.4517  1.4517  1.6980  1.6980  0.9588
  2.1928  1.9228  1.7188  1.7188  1.6822  1.6822  1.1624  1.1624  1.3364  0.8706
  0.8706  0.8743  0.8743  0.7896  0.7896  0.4936  0.4936  0.6034  0.5454  0.5454
  0.5024  0.2808  0.2808  0.3472  0.3472  0.2692  0.1948  0.0641  0.0641  0.0007
  0.0028  0.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.91763460
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.36038178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14679748
  PAW double counting   =     10801.10736102   -10825.98225924
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.28675664
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39319375 eV

  energy without entropy =     -237.39319375  energy(sigma->0) =     -237.39319375


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




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time      1.9816: real time      1.9919
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     39.9060: real time     40.2135
 BZINTS: Fermi energy:   -5.502601;  120.000000 electrons
         Band energy:-0.159519E+04;  BLOECHL correction:   -0.014583
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4404: real time      4.4698
    MIXING:  cpu time      0.2854: real time      0.2868
    --------------------------------------------
      LOOP:  cpu time     46.6284: real time     46.9769

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.1683783E-02  (-0.6012190E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4941516 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.463807      0.000000     -0.692674 electrons x Angstroem
 Tr[quadrupol]     -1417.616217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184565 eV
 added-field ion interaction         16.651679 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67229E-01    rms(broyden)= 0.67229E-01
  rms(prec ) = 0.86426E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1561
  4.3807  4.3807  3.1008  1.6873  1.6873  1.5688  1.5688  1.4553  2.0336  2.0336
  1.9758  1.9334  1.9334  1.7241  1.7241  1.2630  1.2630  1.3789  1.3789  1.2830
  0.8637  0.8637  0.9230  0.9230  0.7836  0.7836  0.3039  0.3039  0.4684  0.4684
  0.5070  0.5070  0.4125  0.4125  0.4031  0.4031  0.2886  0.1848  0.0742  0.0742
  0.0027  0.0040  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.91164605
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.44652793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14626536
  PAW double counting   =     10801.15363667   -10826.02860302
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.19233790
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39150997 eV

  energy without entropy =     -237.39150997  energy(sigma->0) =     -237.39150997


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




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time      1.9802: real time      1.9905
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.4489: real time     44.7759
 BZINTS: Fermi energy:   -5.498251;  120.000000 electrons
         Band energy:-0.159430E+04;  BLOECHL correction:   -0.014231
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4609: real time      4.4866
    MIXING:  cpu time      0.2874: real time      0.2899
    --------------------------------------------
      LOOP:  cpu time     51.1910: real time     51.5566

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4827381E-02  (-0.2516613E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4907887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458940      0.000000     -0.690371 electrons x Angstroem
 Tr[quadrupol]     -1418.291113

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183340 eV
 added-field ion interaction         16.596313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91553E-01    rms(broyden)= 0.91553E-01
  rms(prec ) = 0.11655E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1266
  4.6416  2.2178  2.2178  2.9567  2.9567  2.9654  2.1294  2.1294  1.1329  1.4831
  1.4831  1.9212  1.6831  1.6831  1.6516  0.7993  0.7993  1.3536  0.7936  0.7936
  1.0834  1.0834  1.0604  1.0604  0.8987  0.5823  0.5823  0.6812  0.6812  0.7424
  0.1490  0.5145  0.5145  0.4296  0.3807  0.3807  0.2388  0.2388  0.2934  0.1222
  0.0152  0.0352  0.0099  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85750564
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.28702964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14471069
  PAW double counting   =     10801.51250514   -10826.38785293
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.30058705
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39633735 eV

  energy without entropy =     -237.39633735  energy(sigma->0) =     -237.39633735


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




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time      1.9814: real time      1.9923
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.6959: real time     49.0844
 BZINTS: Fermi energy:   -5.497651;  120.000000 electrons
         Band energy:-0.159432E+04;  BLOECHL correction:   -0.014628
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4640: real time      4.4895
    MIXING:  cpu time      0.2799: real time      0.2812
    --------------------------------------------
      LOOP:  cpu time     55.4357: real time     55.8619

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1737392E-02  (-0.1217525E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4847293 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458298      0.000000     -0.690067 electrons x Angstroem
 Tr[quadrupol]     -1418.207223

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183179 eV
 added-field ion interaction         16.589004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10741E+00    rms(broyden)= 0.10741E+00
  rms(prec ) = 0.14073E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1243
  3.2406  3.2406  3.3773  2.0662  2.0662  2.8871  2.8871  2.2072  1.0836  1.0836
  1.7710  1.7710  1.4259  1.4259  0.7797  0.7797  0.9505  0.9505  1.2226  1.2226
  1.2617  0.4501  0.8362  0.8362  0.6726  0.6726  0.7525  0.5906  0.5906  0.2866
  0.2866  0.3351  0.3351  0.3088  0.1613  0.0832  0.0134  0.0001  0.0302  0.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85035817
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.26208485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14425889
  PAW double counting   =     10801.55065032   -10826.42607504
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.31959303
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39807474 eV

  energy without entropy =     -237.39807474  energy(sigma->0) =     -237.39807474


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




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time      1.9789: real time      1.9893
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.4481: real time     43.8102
 BZINTS: Fermi energy:   -5.493070;  120.000000 electrons
         Band energy:-0.159402E+04;  BLOECHL correction:   -0.015318
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      4.4612: real time      4.4874
    MIXING:  cpu time      0.2693: real time      0.2709
    --------------------------------------------
      LOOP:  cpu time     50.1713: real time     50.5717

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1024349E-02  (-0.6899226E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4844989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456822      0.000000     -0.689369 electrons x Angstroem
 Tr[quadrupol]     -1418.703883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182808 eV
 added-field ion interaction         16.572220 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11162E+00    rms(broyden)= 0.11162E+00
  rms(prec ) = 0.14422E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1120
  4.3523  3.0157  3.0157  1.9835  1.9835  2.8721  2.8721  2.2854  0.9745  0.9745
  1.6335  1.6335  1.5267  1.5267  0.7815  0.7815  1.2748  1.2748  1.2912  0.9273
  0.9273  0.4780  0.8715  0.8715  0.6550  0.6550  0.7473  0.6181  0.6181  0.3026
  0.3026  0.2630  0.2630  0.3396  0.3396  0.1417  0.1417  0.0339  0.0006  0.0204
  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83394403
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.54527174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14477143
  PAW double counting   =     10801.74917575   -10826.62470004
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.02142932
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39909909 eV

  energy without entropy =     -237.39909909  energy(sigma->0) =     -237.39909909


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




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time      1.9841: real time      1.9948
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     42.9481: real time     43.2702
 BZINTS: Fermi energy:   -5.492535;  120.000000 electrons
         Band energy:-0.159400E+04;  BLOECHL correction:   -0.015575
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4910: real time      4.5193
    MIXING:  cpu time      0.2763: real time      0.2777
    --------------------------------------------
      LOOP:  cpu time     49.7140: real time     50.0765

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.2227950E-02  (-0.6305984E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4835108 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456652      0.000000     -0.689289 electrons x Angstroem
 Tr[quadrupol]     -1418.669399

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182766 eV
 added-field ion interaction         16.570285 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11696E+00    rms(broyden)= 0.11696E+00
  rms(prec ) = 0.15041E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1181
  4.4850  3.0007  3.0007  2.7922  2.7922  2.0725  2.0725  2.3247  1.8767  1.8767
  1.1382  1.1382  1.5828  1.5828  1.3159  1.1833  1.1833  0.6774  0.6774  0.9129
  0.9129  0.4701  0.8928  0.8928  0.7943  0.7943  0.7409  0.6362  0.6362  0.3540
  0.3540  0.4693  0.1881  0.1881  0.2572  0.2572  0.2486  0.0776  0.0775  0.0009
  0.0031  0.0292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.83205237
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.56580182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14484823
  PAW double counting   =     10801.75441530   -10826.62991255
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.00133938
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40132704 eV

  energy without entropy =     -237.40132704  energy(sigma->0) =     -237.40132704


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




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time      1.9811: real time      1.9924
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     39.9057: real time     40.2092
 BZINTS: Fermi energy:   -5.493496;  120.000000 electrons
         Band energy:-0.159404E+04;  BLOECHL correction:   -0.015098
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4613: real time      4.4867
    MIXING:  cpu time      0.2860: real time      0.2875
    --------------------------------------------
      LOOP:  cpu time     46.6484: real time     46.9902

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.5623248E-02  (-0.5269985E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4915222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454830      0.000000     -0.688426 electrons x Angstroem
 Tr[quadrupol]     -1418.594968

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182308 eV
 added-field ion interaction         16.549552 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90207E-01    rms(broyden)= 0.90207E-01
  rms(prec ) = 0.11341E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0910
  4.4344  2.8709  2.8709  2.6851  2.6851  1.7575  1.7575  2.2146  2.0190  2.0190
  1.2597  1.2597  1.4593  1.4593  0.7103  0.7103  1.1507  1.1507  0.8897  0.8897
  1.0898  1.0898  1.0126  0.8923  0.8923  0.4967  0.4967  0.7858  0.5607  0.5538
  0.5538  0.3700  0.3700  0.2126  0.2126  0.2757  0.2757  0.0014  0.0015  0.0266
  0.0890  0.0890  0.3108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81177607
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.49813347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14457967
  PAW double counting   =     10801.74588678   -10826.62138286
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.04284078
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39570379 eV

  energy without entropy =     -237.39570379  energy(sigma->0) =     -237.39570379


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




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time      1.9794: real time      1.9912
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     42.9518: real time     43.2744
 BZINTS: Fermi energy:   -5.495231;  120.000000 electrons
         Band energy:-0.159411E+04;  BLOECHL correction:   -0.014125
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      4.4629: real time      4.4908
    MIXING:  cpu time      0.2974: real time      0.3008
    --------------------------------------------
      LOOP:  cpu time     49.7064: real time     50.0722

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.3766085E-02  (-0.1746419E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4948974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451925      0.000000     -0.687052 electrons x Angstroem
 Tr[quadrupol]     -1418.714588

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181581 eV
 added-field ion interaction         16.516510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74324E-01    rms(broyden)= 0.74324E-01
  rms(prec ) = 0.94053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1118
  4.3331  3.5737  3.5737  2.0642  2.0642  2.6326  2.6326  2.2430  1.8118  1.8118
  0.8527  0.8864  0.8864  0.8984  0.8984  1.4835  1.4835  1.1692  1.1692  0.5365
  0.9415  0.9415  1.0668  1.0668  0.8861  0.8861  0.3757  0.3757  0.8070  0.8070
  0.3342  0.3342  0.5564  0.4859  0.4859  0.2550  0.2550  0.0024  0.0007  0.0240
  0.0975  0.0975  0.4162  0.4162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77946139
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.39699376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14392767
  PAW double counting   =     10801.83486861   -10826.71044755
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.10716488
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39193771 eV

  energy without entropy =     -237.39193771  energy(sigma->0) =     -237.39193771


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




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time      1.9769: real time      1.9891
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     46.2549: real time     46.6385
 BZINTS: Fermi energy:   -5.493979;  120.000000 electrons
         Band energy:-0.159397E+04;  BLOECHL correction:   -0.013847
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4621: real time      4.4876
    MIXING:  cpu time      0.2772: real time      0.2789
    --------------------------------------------
      LOOP:  cpu time     52.9848: real time     53.4079

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1628063E-02  (-0.6751870E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4962049 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449874      0.000000     -0.686081 electrons x Angstroem
 Tr[quadrupol]     -1418.841055

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181069 eV
 added-field ion interaction         16.493183 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69573E-01    rms(broyden)= 0.69573E-01
  rms(prec ) = 0.87203E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0794
  2.9146  2.9146  3.1229  3.1229  2.2361  2.2361  1.4024  2.1572  2.1572  2.1183
  1.0201  1.0201  1.5131  1.5131  0.7121  1.0436  1.0436  0.5507  0.5507  1.0285
  1.0285  0.8038  0.8038  0.8388  0.7959  0.6528  0.6528  0.4558  0.4558  0.4768
  0.4768  0.3481  0.3481  0.3484  0.1231  0.1231  0.0006  0.0035  0.0304  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75664698
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.50626892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14406638
  PAW double counting   =     10801.86176484   -10826.73737623
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.97355352
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39030965 eV

  energy without entropy =     -237.39030965  energy(sigma->0) =     -237.39030965


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




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time      1.9812: real time      1.9918
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.5161: real time     40.8650
 BZINTS: Fermi energy:   -5.496026;  120.000000 electrons
         Band energy:-0.159413E+04;  BLOECHL correction:   -0.014004
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4633: real time      4.4909
    MIXING:  cpu time      0.2625: real time      0.2639
    --------------------------------------------
      LOOP:  cpu time     47.2376: real time     47.6262

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.2337386E-02  (-0.3040357E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4942157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449153      0.000000     -0.685740 electrons x Angstroem
 Tr[quadrupol]     -1418.733195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180889 eV
 added-field ion interaction         16.484978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76440E-01    rms(broyden)= 0.76440E-01
  rms(prec ) = 0.97705E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0800
  3.1935  3.1935  2.8774  2.8774  1.6257  2.1938  2.1938  2.1373  2.1373  1.3694
  1.3694  1.9966  1.6346  1.6346  0.5315  0.9003  0.9003  0.9682  0.9682  0.4380
  0.4380  1.0225  1.0225  0.6037  0.6037  0.8301  0.7892  0.7892  0.6560  0.4692
  0.4692  0.2949  0.2949  0.3748  0.2509  0.1041  0.0022  0.0022  0.0190  0.0521
  0.0521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74862186
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.34169001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14306116
  PAW double counting   =     10801.88526017   -10826.76090891
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.13140210
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39264703 eV

  energy without entropy =     -237.39264703  energy(sigma->0) =     -237.39264703


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




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time      1.9825: real time      1.9935
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     42.5031: real time     42.8555
 BZINTS: Fermi energy:   -5.496036;  120.000000 electrons
         Band energy:-0.159412E+04;  BLOECHL correction:   -0.013987
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4596: real time      4.4884
    MIXING:  cpu time      0.2748: real time      0.2768
    --------------------------------------------
      LOOP:  cpu time     49.2337: real time     49.6281

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2670769E-04  (-0.6529017E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4941835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449145      0.000000     -0.685736 electrons x Angstroem
 Tr[quadrupol]     -1418.734905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180887 eV
 added-field ion interaction         16.484886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76573E-01    rms(broyden)= 0.76573E-01
  rms(prec ) = 0.97899E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0708
  3.4368  3.4368  2.9781  2.9781  2.1859  2.1859  1.5724  2.0874  2.0874  1.3907
  1.3907  1.9447  1.5999  1.5999  0.9535  0.9535  0.5219  0.9642  0.9642  1.0061
  1.0061  0.6592  0.6592  0.3989  0.3989  0.8029  0.8029  0.8085  0.6244  0.4795
  0.4795  0.4051  0.3048  0.3048  0.2366  0.1399  0.1399  0.0321  0.0321  0.0022
  0.0022  0.0153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74853212
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.34827618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14308848
  PAW double counting   =     10801.88750224   -10826.76314873
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.12478248
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39267374 eV

  energy without entropy =     -237.39267374  energy(sigma->0) =     -237.39267374


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




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time      1.9850: real time      1.9982
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     36.3131: real time     36.5884
 BZINTS: Fermi energy:   -5.494453;  120.000000 electrons
         Band energy:-0.159403E+04;  BLOECHL correction:   -0.014244
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4617: real time      4.4884
    MIXING:  cpu time      0.2897: real time      0.2910
    --------------------------------------------
      LOOP:  cpu time     43.0641: real time     43.3806

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.1536107E-03  (-0.6134426E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4942718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449196      0.000000     -0.685760 electrons x Angstroem
 Tr[quadrupol]     -1418.890965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180899 eV
 added-field ion interaction         16.485469 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76675E-01    rms(broyden)= 0.76675E-01
  rms(prec ) = 0.97566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0999
  3.6301  3.6301  3.1747  3.1747  2.2890  2.2890  1.5753  1.5389  1.5389  1.8993
  1.8993  1.8795  1.6510  1.6510  1.0617  1.0617  1.0776  1.0776  1.0189  1.0189
  0.7434  0.7434  0.3759  0.3658  0.3658  0.8348  0.8348  0.7831  0.4565  0.4565
  0.6706  0.4800  0.4800  0.2744  0.2744  0.4063  0.3131  0.1200  0.1200  0.0283
  0.0283  0.0023  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74910196
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.44426786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14333814
  PAW double counting   =     10801.93073232   -10826.80641502
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.02942048
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39252013 eV

  energy without entropy =     -237.39252013  energy(sigma->0) =     -237.39252013


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




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time      1.9814: real time      1.9944
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     39.3149: real time     39.6130
 BZINTS: Fermi energy:   -5.494279;  120.000000 electrons
         Band energy:-0.159400E+04;  BLOECHL correction:   -0.014202
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4543: real time      4.4875
    MIXING:  cpu time      0.2936: real time      0.2955
    --------------------------------------------
      LOOP:  cpu time     46.0584: real time     46.4047

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.3299573E-03  (-0.1022333E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4945493 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449053      0.000000     -0.685693 electrons x Angstroem
 Tr[quadrupol]     -1418.916629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180864 eV
 added-field ion interaction         16.483842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75432E-01    rms(broyden)= 0.75432E-01
  rms(prec ) = 0.95993E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1042
  3.8185  3.4710  3.1874  3.1874  2.3192  2.3192  1.7769  1.5871  1.5871  1.8819
  1.8819  1.9494  1.6787  1.6787  1.1536  1.1536  0.5680  0.5468  0.5468  1.1213
  1.1213  0.9723  0.9723  0.6887  0.6887  0.8047  0.8047  0.7867  0.5038  0.5038
  0.6694  0.4823  0.4823  0.3999  0.2919  0.2919  0.3181  0.0643  0.1290  0.1290
  0.0180  0.0180  0.0021  0.0268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74751135
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.46991764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14333250
  PAW double counting   =     10801.93338744   -10826.80905952
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.00185509
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39219017 eV

  energy without entropy =     -237.39219017  energy(sigma->0) =     -237.39219017


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




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time      1.9829: real time      1.9940
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     34.8164: real time     35.0801
 BZINTS: Fermi energy:   -5.494952;  120.000000 electrons
         Band energy:-0.159406E+04;  BLOECHL correction:   -0.013980
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4572: real time      4.4901
    MIXING:  cpu time      0.2737: real time      0.2754
    --------------------------------------------
      LOOP:  cpu time     41.5454: real time     41.8549

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.5783863E-03  (-0.3319413E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4950225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448736      0.000000     -0.685543 electrons x Angstroem
 Tr[quadrupol]     -1418.883046

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180784 eV
 added-field ion interaction         16.480233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73251E-01    rms(broyden)= 0.73251E-01
  rms(prec ) = 0.93359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0767
  4.2357  2.7748  2.7748  1.8619  1.8619  2.7848  2.4411  1.1375  1.7026  1.7026
  0.8351  1.6926  1.6926  1.4019  1.4019  0.8669  0.8669  1.1635  1.1635  0.5945
  0.5945  0.7790  0.7790  0.8262  0.8262  0.6262  0.6262  0.5421  0.5421  0.1952
  0.3352  0.3352  0.5122  0.2651  0.1964  0.0558  0.0558  0.0087  0.0087  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.74398153
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.41183596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14328885
  PAW double counting   =     10801.94831640   -10826.82401490
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.05575850
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39161178 eV

  energy without entropy =     -237.39161178  energy(sigma->0) =     -237.39161178


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




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time      1.9867: real time      1.9985
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     41.4075: real time     41.7196
 BZINTS: Fermi energy:   -5.496355;  120.000000 electrons
         Band energy:-0.159406E+04;  BLOECHL correction:   -0.013835
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4610: real time      4.4918
    MIXING:  cpu time      0.2664: real time      0.2681
    --------------------------------------------
      LOOP:  cpu time     48.1356: real time     48.4920

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.2514460E-02  (-0.9494120E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4926954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451579      0.000000     -0.686888 electrons x Angstroem
 Tr[quadrupol]     -1418.898666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181495 eV
 added-field ion interaction         16.512573 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82782E-01    rms(broyden)= 0.82782E-01
  rms(prec ) = 0.10608E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1024
  4.4191  2.7573  2.7573  2.8012  2.1057  2.1057  2.0625  2.0625  1.0666  0.9850
  0.9941  0.9941  1.7493  1.7493  1.5697  1.5697  1.3375  1.3375  1.0622  1.0622
  0.9546  0.9546  0.5729  0.5729  0.7791  0.7791  0.2422  0.6814  0.4547  0.4547
  0.3485  0.3485  0.5169  0.3955  0.2659  0.1596  0.0739  0.0739  0.0100  0.0100
  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77561078
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.43990913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14324332
  PAW double counting   =     10801.75279650   -10826.62827196
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.06200655
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39412625 eV

  energy without entropy =     -237.39412625  energy(sigma->0) =     -237.39412625


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




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time      1.9881: real time      2.0007
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     41.4584: real time     41.7821
 BZINTS: Fermi energy:   -5.496321;  120.000000 electrons
         Band energy:-0.159409E+04;  BLOECHL correction:   -0.013944
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4507: real time      4.4775
    MIXING:  cpu time      0.2774: real time      0.2798
    --------------------------------------------
      LOOP:  cpu time     48.1885: real time     48.5541

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.4689537E-03  (-0.1808762E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4924220 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452005      0.000000     -0.687090 electrons x Angstroem
 Tr[quadrupol]     -1418.916885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181601 eV
 added-field ion interaction         16.517424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84162E-01    rms(broyden)= 0.84162E-01
  rms(prec ) = 0.10766E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0821
  4.6154  2.4443  2.4443  2.7888  2.3761  2.3761  1.2014  2.0582  2.0582  1.8120
  1.6293  1.6293  0.7242  0.7242  0.9334  0.9334  1.1426  1.1426  1.4008  1.4008
  1.1069  0.5833  0.5833  0.7962  0.7962  0.8229  0.8229  0.4157  0.4157  0.7066
  0.5701  0.4824  0.4824  0.3530  0.2775  0.0868  0.1616  0.0644  0.0644  0.0073
  0.0073  0.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78035579
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.41403118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14320174
  PAW double counting   =     10801.75571371   -10826.63119079
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.09305527
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39459520 eV

  energy without entropy =     -237.39459520  energy(sigma->0) =     -237.39459520


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




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time      1.9842: real time      1.9954
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     42.2819: real time     42.5929
 BZINTS: Fermi energy:   -5.500269;  120.000000 electrons
         Band energy:-0.159457E+04;  BLOECHL correction:   -0.014605
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4780: real time      4.5086
    MIXING:  cpu time      0.2836: real time      0.2849
    --------------------------------------------
      LOOP:  cpu time     49.0421: real time     49.3963

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.7978730E-02  (-0.1451243E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4831519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455580      0.000000     -0.688781 electrons x Angstroem
 Tr[quadrupol]     -1418.550643

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182497 eV
 added-field ion interaction         16.558089 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11543E+00    rms(broyden)= 0.11543E+00
  rms(prec ) = 0.15086E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1003
  4.6317  3.3174  1.9543  1.9543  1.9357  1.9357  2.0716  2.0716  2.3588  2.3588
  2.2846  1.0125  1.2967  1.2967  1.5417  1.5417  0.5636  1.2511  1.2511  1.1339
  0.7192  0.7192  0.5065  0.5065  0.8158  0.8158  0.8472  0.3860  0.3860  0.6008
  0.5758  0.4100  0.4100  0.4363  0.4363  0.1292  0.1292  0.0037  0.0037  0.0477
  0.0710  0.3178  0.2767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82012542
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.98498909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14150646
  PAW double counting   =     10801.62197335   -10826.49734716
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.56825372
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40257393 eV

  energy without entropy =     -237.40257393  energy(sigma->0) =     -237.40257393


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




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time      1.9784: real time      1.9889
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     43.4861: real time     43.8517
 BZINTS: Fermi energy:   -5.500897;  120.000000 electrons
         Band energy:-0.159451E+04;  BLOECHL correction:   -0.014826
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4685: real time      4.4945
    MIXING:  cpu time      0.2957: real time      0.2978
    --------------------------------------------
      LOOP:  cpu time     50.2433: real time     50.6476

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1119177E-01  (-0.1757119E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4738040 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458484      0.000000     -0.690155 electrons x Angstroem
 Tr[quadrupol]     -1418.716361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183226 eV
 added-field ion interaction         16.591123 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17225E+00    rms(broyden)= 0.17225E+00
  rms(prec ) = 0.21872E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1248
  4.6385  2.8301  3.0341  1.6323  2.5745  2.5745  2.1347  2.1347  2.0605  2.0605
  2.0497  1.6069  1.6069  1.2136  1.2136  0.8327  1.2800  1.2800  1.1522  1.1522
  0.5714  0.8909  0.8909  0.6690  0.6690  0.7622  0.7622  0.4222  0.4222  0.5153
  0.5153  0.6124  0.4912  0.4912  0.4848  0.3958  0.1356  0.1356  0.2756  0.2165
  0.0802  0.0085  0.0085  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85243024
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.08274907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14150628
  PAW double counting   =     10801.50738302   -10826.38259653
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.51415044
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41376570 eV

  energy without entropy =     -237.41376570  energy(sigma->0) =     -237.41376570


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




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time      1.9744: real time      1.9894
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.4825: real time     43.8172
 BZINTS: Fermi energy:   -5.500958;  120.000000 electrons
         Band energy:-0.159453E+04;  BLOECHL correction:   -0.014857
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4909: real time      4.5166
    MIXING:  cpu time      0.2701: real time      0.2714
    --------------------------------------------
      LOOP:  cpu time     50.2318: real time     50.6086

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.5156469E-03  (-0.1672326E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4736550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458786      0.000000     -0.690298 electrons x Angstroem
 Tr[quadrupol]     -1418.710697

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183301 eV
 added-field ion interaction         16.594553 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17299E+00    rms(broyden)= 0.17299E+00
  rms(prec ) = 0.21960E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1456
  6.5982  2.9936  2.9936  1.9384  1.9384  2.1982  2.1982  2.2305  1.9193  1.9193
  1.6506  1.4999  1.4999  1.0320  1.0320  1.0525  1.0525  0.5307  0.5307  1.1231
  1.0076  1.0076  0.7614  0.7614  0.6809  0.6809  0.3891  0.3891  0.5159  0.3685
  0.3034  0.3034  0.2850  0.0451  0.0014  0.0086  0.0122  0.0699  0.1281  0.1740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85578439
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.07107511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14154288
  PAW double counting   =     10801.49721338   -10826.37241486
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.52974283
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41428135 eV

  energy without entropy =     -237.41428135  energy(sigma->0) =     -237.41428135


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




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time      1.9854: real time      1.9958
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     36.5784: real time     36.8658
 BZINTS: Fermi energy:   -5.499847;  120.000000 electrons
         Band energy:-0.159447E+04;  BLOECHL correction:   -0.015099
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      4.4789: real time      4.5099
    MIXING:  cpu time      0.2689: real time      0.2705
    --------------------------------------------
      LOOP:  cpu time     43.3265: real time     43.6569

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.2178880E-02  (-0.3948165E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4729902 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.459527      0.000000     -0.690649 electrons x Angstroem
 Tr[quadrupol]     -1418.763520

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183488 eV
 added-field ion interaction         16.602987 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17626E+00    rms(broyden)= 0.17626E+00
  rms(prec ) = 0.22338E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1178
  5.7931  3.1758  2.0341  2.0341  2.7785  2.3309  2.3309  2.1943  1.8511  1.8511
  1.6790  1.1752  1.1752  1.4266  1.3400  1.3400  0.8958  0.8958  0.9527  0.9527
  0.8447  0.8447  0.4608  0.3753  0.3753  0.7077  0.7077  0.4421  0.4421  0.5419
  0.4150  0.2141  0.2141  0.3083  0.0019  0.0019  0.0250  0.1490  0.1490  0.2295
  0.1748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.86403217
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.13661332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14163633
  PAW double counting   =     10801.51520061   -10826.39046692
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.47465990
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41646023 eV

  energy without entropy =     -237.41646023  energy(sigma->0) =     -237.41646023


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




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time      1.9822: real time      1.9950
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     38.0657: real time     38.3592
 BZINTS: Fermi energy:   -5.499308;  120.000000 electrons
         Band energy:-0.159438E+04;  BLOECHL correction:   -0.015081
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4862: real time      4.5229
    MIXING:  cpu time      0.2756: real time      0.2770
    --------------------------------------------
      LOOP:  cpu time     44.8237: real time     45.1682

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.8387058E-03  (-0.1135824E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4727482 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.459004      0.000000     -0.690401 electrons x Angstroem
 Tr[quadrupol]     -1418.808691

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183356 eV
 added-field ion interaction         16.597038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17765E+00    rms(broyden)= 0.17765E+00
  rms(prec ) = 0.22507E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1320
  5.8105  3.1984  2.6428  2.6428  2.0348  2.0348  2.2395  2.2395  2.2284  1.6119
  1.6119  1.6071  1.2058  1.2058  0.7801  0.7801  1.3232  1.3232  1.0622  1.0622
  0.4193  0.4193  1.0075  0.9034  0.9034  0.7602  0.7602  0.5056  0.5056  0.5233
  0.3521  0.3521  0.3582  0.2863  0.2863  0.2040  0.1472  0.1472  0.0507  0.0066
  0.0004  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85821412
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.22329998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14204980
  PAW double counting   =     10801.56612148   -10826.44132037
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.38347478
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41729893 eV

  energy without entropy =     -237.41729893  energy(sigma->0) =     -237.41729893


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




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time      1.9841: real time      1.9949
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     34.5103: real time     34.7701
 BZINTS: Fermi energy:   -5.499544;  120.000000 electrons
         Band energy:-0.159444E+04;  BLOECHL correction:   -0.015090
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4760: real time      4.5027
    MIXING:  cpu time      0.2870: real time      0.2888
    --------------------------------------------
      LOOP:  cpu time     41.2722: real time     41.5713

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.1379215E-02  (-0.2800524E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4731251 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458633      0.000000     -0.690226 electrons x Angstroem
 Tr[quadrupol]     -1418.813761

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183263 eV
 added-field ion interaction         16.592813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17611E+00    rms(broyden)= 0.17611E+00
  rms(prec ) = 0.22305E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1367
  5.8076  3.2103  2.0541  2.0541  2.5524  2.5524  2.4218  2.4218  2.2280  0.9225
  0.9225  1.6761  1.6761  1.4427  1.4427  0.6080  0.9946  0.9946  1.0686  1.0686
  0.4755  1.0664  1.0664  0.9034  0.9034  0.8603  0.8603  0.6583  0.6583  0.5855
  0.5037  0.5037  0.2025  0.2025  0.3413  0.2315  0.2315  0.2638  0.1750  0.0491
  0.0019  0.0060  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85408300
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.16119818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14188454
  PAW double counting   =     10801.55979694   -10826.43502238
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.43987444
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41591972 eV

  energy without entropy =     -237.41591972  energy(sigma->0) =     -237.41591972


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




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time      1.9827: real time      1.9933
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     38.3913: real time     38.6808
 BZINTS: Fermi energy:   -5.499772;  120.000000 electrons
         Band energy:-0.159446E+04;  BLOECHL correction:   -0.015053
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      4.4859: real time      4.5175
    MIXING:  cpu time      0.2891: real time      0.2909
    --------------------------------------------
      LOOP:  cpu time     45.1622: real time     45.4959

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.1118979E-03  (-0.3748758E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4731741 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458624      0.000000     -0.690222 electrons x Angstroem
 Tr[quadrupol]     -1418.823120

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183261 eV
 added-field ion interaction         16.592714 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17582E+00    rms(broyden)= 0.17582E+00
  rms(prec ) = 0.22275E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1238
  5.8083  3.1835  2.0352  2.0352  2.3701  2.3701  2.4627  2.4627  2.2306  1.2048
  1.6561  1.6561  1.2769  1.2769  1.4396  1.4396  1.1112  1.1112  1.0327  1.0327
  0.5945  0.5044  0.5044  0.4472  1.0067  1.0067  0.8156  0.8156  0.6990  0.5829
  0.5829  0.5260  0.3355  0.3355  0.3894  0.3894  0.2243  0.2243  0.1570  0.0643
  0.0324  0.0076  0.0038  0.0038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85398577
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.14256580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14182800
  PAW double counting   =     10801.56158980   -10826.43682152
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.45823486
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41580782 eV

  energy without entropy =     -237.41580782  energy(sigma->0) =     -237.41580782


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




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time      1.9823: real time      1.9947
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     33.6616: real time     33.9092
 BZINTS: Fermi energy:   -5.500251;  120.000000 electrons
         Band energy:-0.159457E+04;  BLOECHL correction:   -0.015217
       DOS:  cpu time      0.0096: real time      0.0096
    CHARGE:  cpu time      4.4679: real time      4.5012
    MIXING:  cpu time      0.2793: real time      0.2817
    --------------------------------------------
      LOOP:  cpu time     40.4061: real time     40.7018

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1426495E-03  (-0.8653532E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4731461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.459081      0.000000     -0.690438 electrons x Angstroem
 Tr[quadrupol]     -1418.766925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183376 eV
 added-field ion interaction         16.597914 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17609E+00    rms(broyden)= 0.17609E+00
  rms(prec ) = 0.22289E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1399
  5.7583  2.0507  2.0507  2.9182  2.7594  2.7594  1.7269  2.1589  1.8083  1.8083
  1.6511  1.6511  1.2434  1.2434  1.4162  1.4162  1.2718  1.0508  1.0508  1.1199
  0.4043  0.4043  0.2965  0.4012  0.4012  0.8023  0.6038  0.6038  0.4584  0.4584
  0.4146  0.4146  0.3009  0.3009  0.1964  0.0873  0.0873  0.0002  0.0069  0.0379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85907116
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.03352064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14157276
  PAW double counting   =     10801.53806290   -10826.41328553
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.57197663
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.41566517 eV

  energy without entropy =     -237.41566517  energy(sigma->0) =     -237.41566517


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




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time      1.9801: real time      1.9907
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     42.9260: real time     43.2440
 BZINTS: Fermi energy:   -5.505071;  120.000000 electrons
         Band energy:-0.159547E+04;  BLOECHL correction:   -0.015982
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4969: real time      4.5245
    MIXING:  cpu time      0.2673: real time      0.2686
    --------------------------------------------
      LOOP:  cpu time     49.6846: real time     50.0421

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1009541E-01  (-0.3241543E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4697282 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.467339      0.000000     -0.694346 electrons x Angstroem
 Tr[quadrupol]     -1418.965917

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185457 eV
 added-field ion interaction         16.691857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18079E+00    rms(broyden)= 0.18079E+00
  rms(prec ) = 0.23125E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1522
  5.7294  3.3468  1.9909  1.9909  1.7285  2.6923  2.6923  2.6766  1.8319  1.8319
  1.2178  1.2178  1.3947  1.3947  1.5156  1.3956  1.3956  1.2797  0.5839  0.5839
  0.9850  0.9850  0.3328  0.4996  0.4996  0.8948  0.5521  0.5521  0.6106  0.6106
  0.4624  0.4624  0.2593  0.2593  0.3013  0.2759  0.0898  0.0898  0.0198  0.0000
  0.0059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.95093249
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.23699468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13891830
  PAW double counting   =     10801.39570248   -10826.27084859
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.46788137
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42576058 eV

  energy without entropy =     -237.42576058  energy(sigma->0) =     -237.42576058


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




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time      1.9821: real time      1.9928
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     49.9231: real time     50.3003
 BZINTS: Fermi energy:   -5.506461;  120.000000 electrons
         Band energy:-0.159577E+04;  BLOECHL correction:   -0.016318
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4867: real time      4.5133
    MIXING:  cpu time      0.2775: real time      0.2789
    --------------------------------------------
      LOOP:  cpu time     56.6841: real time     57.0999

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8151407E-03  (-0.3161435E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4699229 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468010      0.000000     -0.694663 electrons x Angstroem
 Tr[quadrupol]     -1418.783910

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185627 eV
 added-field ion interaction         16.699487 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18022E+00    rms(broyden)= 0.18022E+00
  rms(prec ) = 0.23012E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1471
  5.1366  3.3138  2.4990  2.4990  2.6320  2.6320  2.6402  2.0006  2.0006  1.7139
  1.0237  1.0237  1.5025  1.1027  1.1027  1.3372  1.3372  1.1593  1.1593  1.1662
  1.1662  0.3822  0.3822  0.8011  0.8011  0.8123  0.6465  0.6465  0.5924  0.5924
  0.2402  0.2402  0.3779  0.3779  0.2528  0.2528  0.2654  0.2654  0.0826  0.0011
  0.0079  0.0079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.95839256
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.93882740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13783983
  PAW double counting   =     10801.33538233   -10826.21054203
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.77160153
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42494544 eV

  energy without entropy =     -237.42494544  energy(sigma->0) =     -237.42494544


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




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time      1.9787: real time      1.9897
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     42.3276: real time     42.6378
 BZINTS: Fermi energy:   -5.507040;  120.000000 electrons
         Band energy:-0.159586E+04;  BLOECHL correction:   -0.016512
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4877: real time      4.5157
    MIXING:  cpu time      0.2872: real time      0.2887
    --------------------------------------------
      LOOP:  cpu time     49.0954: real time     49.4461

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1813430E-02  (-0.8448785E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4702045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468788      0.000000     -0.695031 electrons x Angstroem
 Tr[quadrupol]     -1418.729443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185824 eV
 added-field ion interaction         16.708340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18143E+00    rms(broyden)= 0.18143E+00
  rms(prec ) = 0.23054E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1218
  4.8233  3.2335  2.6099  2.6099  2.7033  2.7033  2.6453  1.9392  1.9392  1.7052
  0.7472  0.7472  1.5093  1.1491  1.1491  1.3214  1.3214  1.2190  1.2190  1.1908
  1.1908  0.5747  0.5747  0.8053  0.8053  0.8109  0.6197  0.6197  0.2354  0.6045
  0.6045  0.3724  0.3724  0.3520  0.3520  0.3683  0.1575  0.1575  0.0253  0.0149
  0.0012  0.0795  0.0551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.96704941
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.86112350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13757330
  PAW double counting   =     10801.30563772   -10826.18078570
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.85952090
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42675887 eV

  energy without entropy =     -237.42675887  energy(sigma->0) =     -237.42675887


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




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time      1.9813: real time      1.9921
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     40.2575: real time     40.5481
 BZINTS: Fermi energy:   -5.509201;  120.000000 electrons
         Band energy:-0.159599E+04;  BLOECHL correction:   -0.015816
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4790: real time      4.5083
    MIXING:  cpu time      0.2901: real time      0.2921
    --------------------------------------------
      LOOP:  cpu time     47.0222: real time     47.3550

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.5039876E-02  ( 0.2665009E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4712344 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.468057      0.000000     -0.694685 electrons x Angstroem
 Tr[quadrupol]     -1418.631202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185639 eV
 added-field ion interaction         16.700019 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17230E+00    rms(broyden)= 0.17230E+00
  rms(prec ) = 0.22127E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1473
  5.0929  3.2736  2.6402  2.6402  2.0017  2.0017  1.8064  2.6631  2.3475  2.3475
  0.8895  0.8895  1.2075  1.2075  0.6460  1.5192  1.3449  1.3449  1.2514  1.2514
  0.7859  0.7859  1.0978  1.0978  0.9812  0.9812  0.8291  0.8291  0.6968  0.6968
  0.3147  0.6873  0.4372  0.4372  0.3242  0.3242  0.2857  0.1845  0.1423  0.0868
  0.0868  0.0040  0.0007  0.0168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.95891266
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.71512528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13699790
  PAW double counting   =     10801.25753546   -10826.13269020
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.99176034
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42171899 eV

  energy without entropy =     -237.42171899  energy(sigma->0) =     -237.42171899


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




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time      1.9785: real time      1.9888
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     36.5858: real time     36.8498
 BZINTS: Fermi energy:   -5.508015;  120.000000 electrons
         Band energy:-0.159586E+04;  BLOECHL correction:   -0.015809
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4941: real time      4.5200
    MIXING:  cpu time      0.2814: real time      0.2829
    --------------------------------------------
      LOOP:  cpu time     43.3539: real time     43.6557

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1695082E-02  (-0.5444356E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4716680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.466980      0.000000     -0.694176 electrons x Angstroem
 Tr[quadrupol]     -1418.658776

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185366 eV
 added-field ion interaction         16.687770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17056E+00    rms(broyden)= 0.17056E+00
  rms(prec ) = 0.21901E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1118
  4.1641  2.8053  2.8053  2.6883  2.6883  1.3872  1.2151  1.2151  2.1143  1.6361
  1.6361  1.7877  1.7877  1.0628  1.0628  1.6838  1.5328  1.5328  1.0586  1.0586
  0.4177  0.8265  0.8265  0.4376  0.4376  0.2152  0.2152  0.6476  0.6476  0.5070
  0.5070  0.4401  0.4401  0.2838  0.2838  0.1967  0.1967  0.0007  0.0032  0.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.94693620
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.83315456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13740270
  PAW double counting   =     10801.27183110   -10826.14695992
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.86049022
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.42002391 eV

  energy without entropy =     -237.42002391  energy(sigma->0) =     -237.42002391


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




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time      1.9851: real time      1.9957
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.9378: real time     46.3078
 BZINTS: Fermi energy:   -5.492224;  120.000000 electrons
         Band energy:-0.159557E+04;  BLOECHL correction:   -0.018898
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4606: real time      4.4907
    MIXING:  cpu time      0.2680: real time      0.2693
    --------------------------------------------
      LOOP:  cpu time     52.6658: real time     53.0779

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1790909E-01  (-0.1567592E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4845195 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456003      0.000000     -0.688981 electrons x Angstroem
 Tr[quadrupol]     -1418.125663

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182603 eV
 added-field ion interaction         16.562894 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12606E+00    rms(broyden)= 0.12606E+00
  rms(prec ) = 0.15138E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1160
  4.2688  3.1715  3.1715  1.4851  2.6358  2.6358  1.1658  1.2237  1.2237  1.6820
  1.6820  2.1141  2.0549  0.9094  1.6348  1.5195  1.5195  1.4529  0.5070  0.9877
  0.9877  0.5565  0.5565  0.9064  0.7922  0.7922  0.2765  0.5307  0.5307  0.5452
  0.5452  0.3979  0.3979  0.2391  0.2391  0.1383  0.1383  0.0944  0.0408  0.0016
  0.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82482393
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.98732459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13975258
  PAW double counting   =     10801.23298976   -10826.10788487
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.56888243
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40211482 eV

  energy without entropy =     -237.40211482  energy(sigma->0) =     -237.40211482


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




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time      1.9755: real time      1.9861
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.7478: real time     45.0765
 BZINTS: Fermi energy:   -5.494357;  120.000000 electrons
         Band energy:-0.159559E+04;  BLOECHL correction:   -0.018860
       DOS:  cpu time      0.0089: real time      0.0091
    CHARGE:  cpu time      4.4755: real time      4.5023
    MIXING:  cpu time      0.2784: real time      0.2797
    --------------------------------------------
      LOOP:  cpu time     51.4915: real time     51.8591

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6573447E-02  (-0.7552370E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4869802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452159      0.000000     -0.687163 electrons x Angstroem
 Tr[quadrupol]     -1417.547303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181640 eV
 added-field ion interaction         16.519174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10449E+00    rms(broyden)= 0.10449E+00
  rms(prec ) = 0.12779E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1465
  4.0501  3.7068  3.7068  2.5575  2.5575  1.5523  1.5523  1.9448  1.9448  2.0382
  1.1099  1.1099  0.8678  0.8678  1.7151  1.7151  1.7563  1.6348  1.2782  0.3172
  0.9709  0.9709  0.9033  0.8002  0.8002  0.4460  0.4460  0.5918  0.5918  0.6701
  0.6701  0.4795  0.4795  0.1730  0.2531  0.2531  0.2535  0.2535  0.1434  0.0004
  0.0024  0.0161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78206729
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.91967955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13800471
  PAW double counting   =     10801.38239899   -10826.25740471
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.58533890
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39554137 eV

  energy without entropy =     -237.39554137  energy(sigma->0) =     -237.39554137


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




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time      1.9808: real time      1.9917
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.4304: real time     44.7802
 BZINTS: Fermi energy:   -5.491640;  120.000000 electrons
         Band energy:-0.159569E+04;  BLOECHL correction:   -0.014613
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4616: real time      4.4887
    MIXING:  cpu time      0.2879: real time      0.2893
    --------------------------------------------
      LOOP:  cpu time     51.1754: real time     51.5647

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.5469660E-02  (-0.7354038E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4875419 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450514      0.000000     -0.686384 electrons x Angstroem
 Tr[quadrupol]     -1417.438771

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181228 eV
 added-field ion interaction         16.500457 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10429E+00    rms(broyden)= 0.10429E+00
  rms(prec ) = 0.12672E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1815
  4.0293  4.0293  4.0799  3.4397  2.6024  2.6024  1.7067  1.7067  0.8440  0.8440
  1.0080  1.0080  1.8402  1.8033  1.8033  1.6579  1.5104  1.5104  0.7483  0.7483
  1.1064  1.1064  1.0924  1.0924  0.3121  0.8187  0.7612  0.7612  0.6593  0.5181
  0.5181  0.4388  0.4388  0.1363  0.2201  0.2201  0.3821  0.2858  0.2858  0.1178
  0.0078  0.0035  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76376144
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.79574440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13868733
  PAW double counting   =     10801.46546521   -10826.34052437
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.68612772
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39007171 eV

  energy without entropy =     -237.39007171  energy(sigma->0) =     -237.39007171


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




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time      1.9773: real time      1.9880
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.8857: real time     50.2442
 BZINTS: Fermi energy:   -5.490731;  120.000000 electrons
         Band energy:-0.159581E+04;  BLOECHL correction:   -0.014153
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4738: real time      4.5022
    MIXING:  cpu time      0.2987: real time      0.3005
    --------------------------------------------
      LOOP:  cpu time     56.6501: real time     57.0495

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2293724E-03  (-0.2485131E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4842393 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450372      0.000000     -0.686317 electrons x Angstroem
 Tr[quadrupol]     -1417.296749

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181193 eV
 added-field ion interaction         16.498844 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12116E+00    rms(broyden)= 0.12116E+00
  rms(prec ) = 0.14680E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1534
  4.1538  4.1538  3.7686  1.8304  1.8304  2.7575  2.5895  2.5895  0.8594  0.8594
  1.0854  1.0854  1.8569  1.8569  1.8012  1.5062  1.5062  1.5772  0.4443  0.7805
  0.7805  1.0219  1.0219  1.0695  1.0695  0.5409  0.5409  0.7935  0.7935  0.2583
  0.5725  0.5725  0.6023  0.4218  0.4218  0.3030  0.3052  0.3052  0.1654  0.1654
  0.0235  0.0014  0.0014  0.1046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76218371
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.67087493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13891834
  PAW double counting   =     10801.52372272   -10826.39884733
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.80981441
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39030109 eV

  energy without entropy =     -237.39030109  energy(sigma->0) =     -237.39030109


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




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time      1.9787: real time      1.9912
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     41.1359: real time     41.4502
 BZINTS: Fermi energy:   -5.490928;  120.000000 electrons
         Band energy:-0.159583E+04;  BLOECHL correction:   -0.014216
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4560: real time      4.4814
    MIXING:  cpu time      0.2736: real time      0.2750
    --------------------------------------------
      LOOP:  cpu time     47.8595: real time     48.2133

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.5109049E-03  (-0.2557304E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4841629 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450791      0.000000     -0.686515 electrons x Angstroem
 Tr[quadrupol]     -1417.311587

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181298 eV
 added-field ion interaction         16.503605 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12172E+00    rms(broyden)= 0.12172E+00
  rms(prec ) = 0.14744E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1669
  5.1894  3.0922  3.0922  2.0562  1.6733  1.6733  2.4096  2.1806  2.1806  1.3193
  1.9477  1.7161  1.7161  1.5555  1.5555  0.9384  0.9384  1.3233  0.9243  0.9243
  1.0320  0.8980  0.8980  0.7007  0.7007  0.4701  0.4701  0.6884  0.1204  0.2623
  0.2623  0.4083  0.4083  0.3184  0.3184  0.2208  0.0808  0.0046  0.0046  0.0038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76684043
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.65238514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13892159
  PAW double counting   =     10801.51862938   -10826.39374104
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.83348801
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39081199 eV

  energy without entropy =     -237.39081199  energy(sigma->0) =     -237.39081199


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




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time      1.9824: real time      1.9927
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     44.7696: real time     45.0883
 BZINTS: Fermi energy:   -5.486441;  120.000000 electrons
         Band energy:-0.159509E+04;  BLOECHL correction:   -0.013692
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4681: real time      4.4965
    MIXING:  cpu time      0.2728: real time      0.2741
    --------------------------------------------
      LOOP:  cpu time     51.5081: real time     51.8671

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.8534540E-02  (-0.5195881E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4885224 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.443164      0.000000     -0.682906 electrons x Angstroem
 Tr[quadrupol]     -1417.153642

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179396 eV
 added-field ion interaction         16.416846 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98083E-01    rms(broyden)= 0.98083E-01
  rms(prec ) = 0.11939E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2103
  5.8684  3.5565  3.5565  3.1055  3.1055  1.7641  1.7641  2.4048  1.3408  1.3408
  1.8595  1.0173  1.0173  1.6544  1.5449  1.5449  0.9212  0.9212  1.2546  1.2546
  1.1120  0.9109  0.8649  0.8649  0.6613  0.6613  0.6750  0.1800  0.4235  0.4235
  0.2645  0.2645  0.4174  0.3080  0.3080  0.2984  0.0780  0.0985  0.0023  0.0023
  0.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.68198269
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.30120947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14184862
  PAW double counting   =     10801.57727816   -10826.45232385
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.09426440
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38227745 eV

  energy without entropy =     -237.38227745  energy(sigma->0) =     -237.38227745


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




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time      1.9843: real time      1.9949
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     45.9056: real time     46.3178
 BZINTS: Fermi energy:   -5.486647;  120.000000 electrons
         Band energy:-0.159512E+04;  BLOECHL correction:   -0.013682
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4541: real time      4.4839
    MIXING:  cpu time      0.2776: real time      0.2790
    --------------------------------------------
      LOOP:  cpu time     52.6360: real time     53.0901

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.1246960E-03  (-0.5616989E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4884898 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.443328      0.000000     -0.682984 electrons x Angstroem
 Tr[quadrupol]     -1417.147217

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179437 eV
 added-field ion interaction         16.418712 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98088E-01    rms(broyden)= 0.98088E-01
  rms(prec ) = 0.11941E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1955
  5.7280  3.4886  3.4886  3.5150  3.5150  1.7363  1.7363  2.2413  1.3345  1.3345
  1.8813  1.7289  1.1256  1.1256  1.4443  1.4443  1.2240  1.2240  0.8756  0.8756
  1.1263  0.8948  0.8948  0.9134  0.6893  0.6893  0.6689  0.1949  0.4624  0.4624
  0.2581  0.2581  0.4175  0.3687  0.3009  0.3009  0.0914  0.1031  0.0225  0.0115
  0.0115  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.68380715
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.27680624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14175501
  PAW double counting   =     10801.57121149   -10826.44625268
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.12052768
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38240215 eV

  energy without entropy =     -237.38240215  energy(sigma->0) =     -237.38240215


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




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time      1.9801: real time      1.9903
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     36.2813: real time     36.5501
 BZINTS: Fermi energy:   -5.487051;  120.000000 electrons
         Band energy:-0.159517E+04;  BLOECHL correction:   -0.013684
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4828: real time      4.5079
    MIXING:  cpu time      0.2882: real time      0.2896
    --------------------------------------------
      LOOP:  cpu time     43.0464: real time     43.3520

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.7526970E-03  (-0.3126356E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4883890 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.444220      0.000000     -0.683406 electrons x Angstroem
 Tr[quadrupol]     -1417.141100

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179659 eV
 added-field ion interaction         16.428866 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98624E-01    rms(broyden)= 0.98624E-01
  rms(prec ) = 0.12007E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2221
  6.0420  3.6693  3.6693  3.5913  3.5913  1.6972  1.6972  2.2578  1.4434  1.4434
  1.1443  1.1443  1.8789  1.6068  1.6068  1.6577  1.2943  1.2943  0.7164  0.7164
  1.0407  1.0407  0.9369  0.9369  0.9325  0.7126  0.7126  0.5321  0.5321  0.5972
  0.1954  0.4251  0.3627  0.3627  0.2612  0.2612  0.1448  0.1448  0.1218  0.1218
  0.0028  0.0028  0.0069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.69373920
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.23586337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14155418
  PAW double counting   =     10801.54889399   -10826.42389721
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.17199244
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38315484 eV

  energy without entropy =     -237.38315484  energy(sigma->0) =     -237.38315484


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




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time      1.9859: real time      1.9961
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.5390: real time     43.8723
 BZINTS: Fermi energy:   -5.484390;  120.000000 electrons
         Band energy:-0.159487E+04;  BLOECHL correction:   -0.013749
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4490: real time      4.4743
    MIXING:  cpu time      0.2961: real time      0.2990
    --------------------------------------------
      LOOP:  cpu time     50.2843: real time     50.6562

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.4494186E-02  (-0.3526455E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4888272 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.440305      0.000000     -0.681553 electrons x Angstroem
 Tr[quadrupol]     -1417.324983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178686 eV
 added-field ion interaction         16.384328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97333E-01    rms(broyden)= 0.97333E-01
  rms(prec ) = 0.11815E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2186
  6.1675  3.6711  3.6711  3.4008  3.4008  1.6909  1.6909  1.6757  1.6757  2.3356
  0.9006  1.8994  1.0993  1.0993  1.6197  1.4127  1.4127  1.4493  1.4493  0.6458
  0.6458  1.0375  1.0375  0.8927  0.8576  0.8576  0.8678  0.8678  0.4953  0.4953
  0.2361  0.6241  0.1485  0.1485  0.4047  0.3457  0.3457  0.2784  0.2784  0.1875
  0.1875  0.0023  0.0002  0.0081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.65017380
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.48950977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14359015
  PAW double counting   =     10801.70921738   -10826.58449436
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.87204865
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37866066 eV

  energy without entropy =     -237.37866066  energy(sigma->0) =     -237.37866066


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




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time      1.9875: real time      1.9980
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.6472: real time     45.9914
 BZINTS: Fermi energy:   -5.483548;  120.000000 electrons
         Band energy:-0.159491E+04;  BLOECHL correction:   -0.013820
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      4.4717: real time      4.5002
    MIXING:  cpu time      0.2793: real time      0.2807
    --------------------------------------------
      LOOP:  cpu time     52.3993: real time     52.7839

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1573911E-02  (-0.3914039E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4887407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.439693      0.000000     -0.681264 electrons x Angstroem
 Tr[quadrupol]     -1417.581040

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178535 eV
 added-field ion interaction         16.377364 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99605E-01    rms(broyden)= 0.99605E-01
  rms(prec ) = 0.12027E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1870
  5.0802  3.5504  2.8838  2.8838  2.7902  1.7890  1.7890  1.9700  1.9700  1.8978
  1.8978  1.3629  1.3629  1.9825  1.6206  1.6206  0.9183  0.9183  0.4518  0.4518
  1.0099  1.0099  0.8378  0.8378  0.1769  0.6371  0.3679  0.3679  0.4903  0.4903
  0.4719  0.4719  0.3550  0.3132  0.3132  0.0547  0.0388  0.0388  0.0031  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.64336197
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.44600683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14604922
  PAW double counting   =     10801.76515277   -10826.64058762
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.90946705
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37708675 eV

  energy without entropy =     -237.37708675  energy(sigma->0) =     -237.37708675


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




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time      1.9915: real time      2.0018
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.7215: real time     46.0655
 BZINTS: Fermi energy:   -5.487833;  120.000000 electrons
         Band energy:-0.159538E+04;  BLOECHL correction:   -0.013928
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4707: real time      4.4971
    MIXING:  cpu time      0.2676: real time      0.2694
    --------------------------------------------
      LOOP:  cpu time     52.4657: real time     52.8483

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1487162E-02  (-0.1472684E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4886138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.443610      0.000000     -0.683117 electrons x Angstroem
 Tr[quadrupol]     -1417.561584

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179507 eV
 added-field ion interaction         16.421920 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10053E+00    rms(broyden)= 0.10053E+00
  rms(prec ) = 0.12129E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1987
  5.0387  3.6055  3.6055  3.1246  1.6791  1.6791  2.3712  2.3712  2.0873  2.0873
  1.8723  1.8723  1.1786  1.1786  1.6136  1.6136  0.9576  0.9576  1.1109  1.1109
  0.4334  0.4334  0.8141  0.8141  0.7085  0.7085  0.6532  0.6532  0.4556  0.4556
  0.1543  0.4160  0.2881  0.2881  0.3018  0.3018  0.0621  0.0621  0.0199  0.0037
  0.0037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.68694556
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.01762040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14372821
  PAW double counting   =     10801.74642854   -10826.62189359
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.38057303
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37857391 eV

  energy without entropy =     -237.37857391  energy(sigma->0) =     -237.37857391


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




--------------------------------------- Iteration      1( 393)  ---------------------------------------


    POTLOK:  cpu time      1.9993: real time      2.0095
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time     44.4570: real time     44.7892
 BZINTS: Fermi energy:   -5.493865;  120.000000 electrons
         Band energy:-0.159625E+04;  BLOECHL correction:   -0.014444
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4661: real time      4.4919
    MIXING:  cpu time      0.2703: real time      0.2721
    --------------------------------------------
      LOOP:  cpu time     51.2118: real time     51.5820

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.9905404E-02  (-0.1276088E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4838233 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452370      0.000000     -0.687262 electrons x Angstroem
 Tr[quadrupol]     -1417.063809

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181693 eV
 added-field ion interaction         16.521573 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12574E+00    rms(broyden)= 0.12574E+00
  rms(prec ) = 0.15132E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2219
  5.3886  3.4520  3.4520  3.4816  1.7716  1.7716  2.3168  2.3168  2.4538  2.4538
  1.0674  1.0674  1.5290  1.5290  1.2656  1.2656  1.5000  1.5000  0.4912  0.4912
  1.1689  1.1689  1.0837  0.7347  0.7347  0.7617  0.7617  0.5120  0.5120  0.7022
  0.1709  0.6258  0.4447  0.4447  0.2944  0.2944  0.1935  0.0615  0.0615  0.0183
  0.0006  0.0041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78441295
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.24749436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13856462
  PAW double counting   =     10801.62074129   -10826.49603168
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.25308294
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38847931 eV

  energy without entropy =     -237.38847931  energy(sigma->0) =     -237.38847931


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




--------------------------------------- Iteration      1( 394)  ---------------------------------------


    POTLOK:  cpu time      2.0002: real time      2.0118
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     48.1493: real time     48.5268
 BZINTS: Fermi energy:   -5.492959;  120.000000 electrons
         Band energy:-0.159613E+04;  BLOECHL correction:   -0.014827
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      4.4418: real time      4.4746
    MIXING:  cpu time      0.2857: real time      0.2882
    --------------------------------------------
      LOOP:  cpu time     54.8913: real time     55.3158

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1463610E-02  (-0.4463300E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4868062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449584      0.000000     -0.685944 electrons x Angstroem
 Tr[quadrupol]     -1416.712604

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180996 eV
 added-field ion interaction         16.489881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11404E+00    rms(broyden)= 0.11404E+00
  rms(prec ) = 0.13635E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2321
  5.4569  4.1145  4.1145  3.3711  1.5416  1.5416  2.4504  2.4504  1.3275  1.3275
  1.9404  1.7374  1.7374  1.5741  1.5741  1.4198  1.4198  1.6631  1.1638  1.1638
  1.1497  0.8299  0.8299  0.4508  0.4508  0.8536  0.6902  0.6167  0.6167  0.4790
  0.4790  0.1873  0.4293  0.4293  0.4124  0.4124  0.1934  0.1934  0.1149  0.0328
  0.0328  0.0036  0.0036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75341739
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.34135546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13867665
  PAW double counting   =     10801.67934386   -10826.55477106
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.12673789
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38701570 eV

  energy without entropy =     -237.38701570  energy(sigma->0) =     -237.38701570


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




--------------------------------------- Iteration      1( 395)  ---------------------------------------


    POTLOK:  cpu time      1.9958: real time      2.0090
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     43.2345: real time     43.5618
 BZINTS: Fermi energy:   -5.496170;  120.000000 electrons
         Band energy:-0.159657E+04;  BLOECHL correction:   -0.015414
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4617: real time      4.4925
    MIXING:  cpu time      0.2998: real time      0.3013
    --------------------------------------------
      LOOP:  cpu time     50.0072: real time     50.3800

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.5911816E-02  (-0.9590764E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4822540 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452432      0.000000     -0.687292 electrons x Angstroem
 Tr[quadrupol]     -1415.998450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181708 eV
 added-field ion interaction         16.522281 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13676E+00    rms(broyden)= 0.13676E+00
  rms(prec ) = 0.16380E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2461
  5.5374  4.3999  4.3999  2.9320  2.9320  2.6092  1.5803  1.5803  2.0026  2.0026
  1.8672  1.8672  1.0932  1.0932  1.4688  1.4688  1.3266  1.3266  1.2199  1.2199
  0.8633  0.8633  1.1059  0.3505  0.3505  0.3071  0.7367  0.7367  0.8462  0.7897
  0.4598  0.4598  0.6652  0.5004  0.5004  0.4535  0.2920  0.2920  0.1236  0.1236
  0.0434  0.0301  0.0026  0.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78510592
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.93042969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13779154
  PAW double counting   =     10801.57520945   -10826.45065267
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.57436289
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39292752 eV

  energy without entropy =     -237.39292752  energy(sigma->0) =     -237.39292752


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




--------------------------------------- Iteration      1( 396)  ---------------------------------------


    POTLOK:  cpu time      1.9986: real time      2.0089
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     42.3419: real time     42.6773
 BZINTS: Fermi energy:   -5.496393;  120.000000 electrons
         Band energy:-0.159658E+04;  BLOECHL correction:   -0.015373
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4734: real time      4.4989
    MIXING:  cpu time      0.2808: real time      0.2822
    --------------------------------------------
      LOOP:  cpu time     49.1088: real time     49.4815

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.5250495E-03  (-0.3010659E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4825168 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451939      0.000000     -0.687058 electrons x Angstroem
 Tr[quadrupol]     -1415.928892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181585 eV
 added-field ion interaction         16.516672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13485E+00    rms(broyden)= 0.13485E+00
  rms(prec ) = 0.16159E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1996
  4.7059  3.8791  3.8791  1.8606  1.8606  2.7291  2.6505  2.6505  1.0663  1.0663
  1.4299  1.4299  1.5112  1.5112  1.5908  1.5908  1.4541  1.4541  1.1324  0.9435
  0.9435  0.6363  0.6363  0.3268  0.3268  0.2131  0.5038  0.5038  0.5952  0.5952
  0.6043  0.5074  0.5074  0.1638  0.1638  0.2581  0.0451  0.0240  0.0004  0.0316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77962023
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.91816842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13782863
  PAW double counting   =     10801.57609466   -10826.45155709
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.58063127
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39240247 eV

  energy without entropy =     -237.39240247  energy(sigma->0) =     -237.39240247


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




--------------------------------------- Iteration      1( 397)  ---------------------------------------


    POTLOK:  cpu time      2.0027: real time      2.0134
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     44.1587: real time     44.4813
 BZINTS: Fermi energy:   -5.497623;  120.000000 electrons
         Band energy:-0.159643E+04;  BLOECHL correction:   -0.014855
       DOS:  cpu time      0.0092: real time      0.0093
    CHARGE:  cpu time      4.4709: real time      4.4957
    MIXING:  cpu time      0.2665: real time      0.2689
    --------------------------------------------
      LOOP:  cpu time     50.9136: real time     51.2742

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.4441189E-02  (-0.3033230E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4871612 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450185      0.000000     -0.686228 electrons x Angstroem
 Tr[quadrupol]     -1415.970286

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181146 eV
 added-field ion interaction         16.496711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10903E+00    rms(broyden)= 0.10903E+00
  rms(prec ) = 0.13121E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2289
  4.7935  4.0072  4.0072  2.9357  2.8331  2.6041  2.6041  1.2726  1.2726  1.6868
  1.6868  1.1684  1.1684  1.4296  1.4296  1.5705  1.5705  1.6341  1.4011  1.1556
  0.7116  0.7116  0.9509  0.8615  0.6970  0.6970  0.2329  0.3101  0.3101  0.4965
  0.4965  0.3969  0.3969  0.2229  0.2229  0.1777  0.1777  0.0523  0.0143  0.0143
  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76009713
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.04082933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13819641
  PAW double counting   =     10801.61972576   -10826.49517153
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.43439053
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38796128 eV

  energy without entropy =     -237.38796128  energy(sigma->0) =     -237.38796128


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




--------------------------------------- Iteration      1( 398)  ---------------------------------------


    POTLOK:  cpu time      1.9981: real time      2.0098
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     42.0745: real time     42.3728
 BZINTS: Fermi energy:   -5.498869;  120.000000 electrons
         Band energy:-0.159653E+04;  BLOECHL correction:   -0.014496
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4532: real time      4.4864
    MIXING:  cpu time      0.2751: real time      0.2796
    --------------------------------------------
      LOOP:  cpu time     48.8148: real time     49.1626

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.6371452E-03  (-0.6727497E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4877020 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451265      0.000000     -0.686740 electrons x Angstroem
 Tr[quadrupol]     -1416.016822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181416 eV
 added-field ion interaction         16.509006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10439E+00    rms(broyden)= 0.10439E+00
  rms(prec ) = 0.12618E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2441
  4.9792  4.2052  4.2052  2.2163  2.2163  2.7403  2.7403  2.8267  1.6341  1.6341
  1.6969  1.6969  1.3885  1.3885  1.0912  1.0912  1.5172  1.5172  0.7626  0.7626
  1.0794  1.0794  0.9590  0.7013  0.7013  0.7165  0.7165  0.2057  0.5605  0.5605
  0.4537  0.4537  0.4058  0.4058  0.2751  0.2751  0.1409  0.1409  0.0340  0.0385
  0.0385  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77212289
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.95651162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13844043
  PAW double counting   =     10801.62168509   -10826.49713797
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.53033376
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38732414 eV

  energy without entropy =     -237.38732414  energy(sigma->0) =     -237.38732414


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




--------------------------------------- Iteration      1( 399)  ---------------------------------------


    POTLOK:  cpu time      1.9977: real time      2.0083
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.4716: real time     44.7827
 BZINTS: Fermi energy:   -5.500178;  120.000000 electrons
         Band energy:-0.159672E+04;  BLOECHL correction:   -0.013523
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4738: real time      4.4990
    MIXING:  cpu time      0.2809: real time      0.2823
    --------------------------------------------
      LOOP:  cpu time     51.2383: real time     51.5866

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.2026910E-02  (-0.2805897E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4888127 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452186      0.000000     -0.687175 electrons x Angstroem
 Tr[quadrupol]     -1416.071129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181647 eV
 added-field ion interaction         16.519479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94991E-01    rms(broyden)= 0.94991E-01
  rms(prec ) = 0.11600E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2881
  4.9649  4.5344  4.5344  3.1856  3.1856  2.3446  2.3446  2.8280  1.8572  1.8572
  1.7881  0.9726  0.9726  1.5402  1.5402  1.2871  1.2871  1.4386  0.5221  1.0915
  1.0915  1.0772  1.0772  1.0077  0.7084  0.7084  0.2547  0.2547  0.7573  0.4356
  0.4356  0.6411  0.6411  0.4803  0.4803  0.5188  0.3849  0.1424  0.1424  0.0332
  0.0200  0.0195  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78236490
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.77691176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13916853
  PAW double counting   =     10801.53437307   -10826.40976008
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.71894269
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38529723 eV

  energy without entropy =     -237.38529723  energy(sigma->0) =     -237.38529723


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




--------------------------------------- Iteration      1( 400)  ---------------------------------------


    POTLOK:  cpu time      1.9973: real time      2.0084
    SETDIJ:  cpu time      0.0054: real time      0.0056
     EDDAV:  cpu time     46.3117: real time     47.1121
 BZINTS: Fermi energy:   -5.499576;  120.000000 electrons
         Band energy:-0.159673E+04;  BLOECHL correction:   -0.013060
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4721: real time      4.4996
    MIXING:  cpu time      0.2985: real time      0.3000
    --------------------------------------------
      LOOP:  cpu time     53.0939: real time     53.9346

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.2084703E-02  (-0.1080633E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4894704 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451321      0.000000     -0.686766 electrons x Angstroem
 Tr[quadrupol]     -1416.165374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181430 eV
 added-field ion interaction         16.509642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90013E-01    rms(broyden)= 0.90013E-01
  rms(prec ) = 0.11053E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2974
  5.0706  4.4612  4.4612  3.3267  3.3267  2.2148  2.2148  2.9885  2.0184  2.0184
  1.0343  1.0343  1.5283  1.5283  1.8175  1.4990  1.4990  1.2733  1.2733  1.3779
  0.3625  0.3625  1.1529  0.7102  0.7102  1.0051  0.1981  0.8953  0.7848  0.7848
  0.4534  0.4534  0.4795  0.4795  0.5371  0.5371  0.5146  0.3628  0.1349  0.1349
  0.0257  0.0257  0.0009  0.0125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77274445
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.75841399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13988843
  PAW double counting   =     10801.47445576   -10826.34977568
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.72652230
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38321252 eV

  energy without entropy =     -237.38321252  energy(sigma->0) =     -237.38321252


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




--------------------------------------- Iteration      1( 401)  ---------------------------------------


    POTLOK:  cpu time      1.9993: real time      2.0095
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     39.3016: real time     39.6108
 BZINTS: Fermi energy:   -5.498130;  120.000000 electrons
         Band energy:-0.159661E+04;  BLOECHL correction:   -0.012882
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4631: real time      4.4894
    MIXING:  cpu time      0.2794: real time      0.2809
    --------------------------------------------
      LOOP:  cpu time     46.0579: real time     46.4051

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.2166991E-02  (-0.6945686E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4899175 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450021      0.000000     -0.686151 electrons x Angstroem
 Tr[quadrupol]     -1416.365661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181105 eV
 added-field ion interaction         16.494848 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87085E-01    rms(broyden)= 0.87085E-01
  rms(prec ) = 0.10724E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3705
  6.4371  6.4371  4.6452  3.3401  2.7799  2.7799  1.9002  1.9002  1.1607  1.1607
  1.7457  1.7457  1.6487  1.6487  1.6437  1.6437  1.5001  1.5001  0.7021  1.0351
  0.7987  0.7987  0.7043  0.7043  0.6069  0.6069  0.6571  0.4750  0.4750  0.3315
  0.3315  0.2419  0.2419  0.1153  0.1470  0.1470  0.0245  0.0245  0.0073  0.0270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75827577
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.86138085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14057774
  PAW double counting   =     10801.48453607   -10826.35983851
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.60762655
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38104553 eV

  energy without entropy =     -237.38104553  energy(sigma->0) =     -237.38104553


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




--------------------------------------- Iteration      1( 402)  ---------------------------------------


    POTLOK:  cpu time      2.0001: real time      2.0109
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.6080: real time     43.9212
 BZINTS: Fermi energy:   -5.494100;  120.000000 electrons
         Band energy:-0.159615E+04;  BLOECHL correction:   -0.012810
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4567: real time      4.4830
    MIXING:  cpu time      0.2690: real time      0.2708
    --------------------------------------------
      LOOP:  cpu time     50.3482: real time     50.7003

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.3311163E-02  (-0.1491600E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4904831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.446879      0.000000     -0.684664 electrons x Angstroem
 Tr[quadrupol]     -1416.754966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180321 eV
 added-field ion interaction         16.459104 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83593E-01    rms(broyden)= 0.83593E-01
  rms(prec ) = 0.10324E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3739
  6.3170  6.3170  4.6677  3.4101  1.7659  1.7659  2.8539  2.8539  2.1564  2.1564
  1.1676  1.1676  1.8090  1.8090  1.6702  1.6702  1.4003  1.4003  0.4131  1.1374
  0.6325  0.6325  0.7884  0.7884  0.7406  0.7406  0.6190  0.6190  0.4482  0.4482
  0.4559  0.4559  0.2614  0.2614  0.0728  0.1219  0.1219  0.0005  0.0326  0.0326
  0.1470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72331545
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.27898291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14277537
  PAW double counting   =     10801.55606829   -10826.43143536
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.15388601
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37773437 eV

  energy without entropy =     -237.37773437  energy(sigma->0) =     -237.37773437


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




--------------------------------------- Iteration      1( 403)  ---------------------------------------


    POTLOK:  cpu time      1.9963: real time      2.0074
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.8419: real time     44.1712
 BZINTS: Fermi energy:   -5.481016;  120.000000 electrons
         Band energy:-0.159484E+04;  BLOECHL correction:   -0.013219
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4642: real time      4.4931
    MIXING:  cpu time      0.2785: real time      0.2799
    --------------------------------------------
      LOOP:  cpu time     50.5950: real time     50.9658

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.4365282E-02  (-0.5087180E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4894467 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.442678      0.000000     -0.682676 electrons x Angstroem
 Tr[quadrupol]     -1417.489502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179276 eV
 added-field ion interaction         16.411319 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94178E-01    rms(broyden)= 0.94178E-01
  rms(prec ) = 0.11450E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3978
  6.7856  6.7856  4.7547  3.5088  2.8587  2.8587  1.8235  1.8235  2.0551  2.0551
  1.9903  1.9903  1.6868  1.6868  1.0288  1.0288  1.3785  1.3785  1.2509  0.7846
  0.7846  0.4466  0.8842  0.8842  0.8709  0.7131  0.7131  0.5229  0.5229  0.5323
  0.5323  0.4160  0.4160  0.2341  0.2341  0.1342  0.1342  0.0790  0.0790  0.0367
  0.0244  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.67657648
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.55637902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14500467
  PAW double counting   =     10801.74548988   -10826.62076950
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.83643297
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38209965 eV

  energy without entropy =     -237.38209965  energy(sigma->0) =     -237.38209965


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




--------------------------------------- Iteration      1( 404)  ---------------------------------------


    POTLOK:  cpu time      1.9816: real time      1.9930
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     45.3342: real time     45.7230
 BZINTS: Fermi energy:   -5.475944;  120.000000 electrons
         Band energy:-0.159442E+04;  BLOECHL correction:   -0.013236
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4667: real time      4.4962
    MIXING:  cpu time      0.2870: real time      0.2884
    --------------------------------------------
      LOOP:  cpu time     52.0845: real time     52.5155

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2896317E-02  (-0.2187221E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4889393 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.441009      0.000000     -0.681886 electrons x Angstroem
 Tr[quadrupol]     -1417.640301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178861 eV
 added-field ion interaction         16.392338 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98889E-01    rms(broyden)= 0.98889E-01
  rms(prec ) = 0.11963E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4005
  6.9801  6.9801  4.8482  3.4020  2.7860  2.7860  1.6243  1.6243  2.0173  2.0173
  2.0104  2.0104  1.2005  1.2005  1.7162  1.6158  1.6158  1.2455  1.2455  0.9369
  0.9369  0.3983  0.9791  0.9791  0.7171  0.7171  0.7597  0.7597  0.4587  0.4587
  0.5126  0.5126  0.4935  0.4935  0.2256  0.2256  0.3190  0.2229  0.0738  0.0738
  0.0020  0.0248  0.0146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.65800905
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.95807042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14607703
  PAW double counting   =     10801.77997986   -10826.65512261
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.42027968
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38499597 eV

  energy without entropy =     -237.38499597  energy(sigma->0) =     -237.38499597


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




--------------------------------------- Iteration      1( 405)  ---------------------------------------


    POTLOK:  cpu time      1.9757: real time      1.9871
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     40.5077: real time     40.8340
 BZINTS: Fermi energy:   -5.475014;  120.000000 electrons
         Band energy:-0.159436E+04;  BLOECHL correction:   -0.013241
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4566: real time      4.4881
    MIXING:  cpu time      0.2900: real time      0.2921
    --------------------------------------------
      LOOP:  cpu time     47.2442: real time     47.6156

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1396501E-03  (-0.1553183E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4888682 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.440661      0.000000     -0.681721 electrons x Angstroem
 Tr[quadrupol]     -1417.648200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178775 eV
 added-field ion interaction         16.388371 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99632E-01    rms(broyden)= 0.99632E-01
  rms(prec ) = 0.12044E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3903
  7.0241  7.0241  4.9363  3.3712  2.0550  2.7773  2.7773  1.3453  1.9349  1.9349
  1.9855  1.9855  1.2987  1.2987  1.7285  1.7120  1.7120  1.1497  1.1497  0.9078
  0.9078  0.6835  0.6835  0.9619  0.9619  0.7572  0.7572  0.7250  0.7250  0.6836
  0.5522  0.5522  0.5365  0.1895  0.1895  0.3557  0.3557  0.1553  0.1553  0.0455
  0.0455  0.0096  0.0096  0.0675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.65412870
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.01711212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14632441
  PAW double counting   =     10801.79359998   -10826.66872666
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.35776072
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38513562 eV

  energy without entropy =     -237.38513562  energy(sigma->0) =     -237.38513562


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




--------------------------------------- Iteration      1( 406)  ---------------------------------------


    POTLOK:  cpu time      1.9761: real time      1.9879
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     35.3070: real time     35.5842
 BZINTS: Fermi energy:   -5.473179;  120.000000 electrons
         Band energy:-0.159422E+04;  BLOECHL correction:   -0.013291
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4597: real time      4.4850
    MIXING:  cpu time      0.2811: real time      0.2825
    --------------------------------------------
      LOOP:  cpu time     42.0382: real time     42.3539

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.3927425E-03  (-0.2218851E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4887620 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.439949      0.000000     -0.681385 electrons x Angstroem
 Tr[quadrupol]     -1417.648126

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178598 eV
 added-field ion interaction         16.380278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10073E+00    rms(broyden)= 0.10073E+00
  rms(prec ) = 0.12160E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3602
  6.0110  6.0110  4.2201  2.8535  2.7843  2.7843  1.8015  1.8015  2.3433  2.3433
  2.2526  1.3198  1.3198  0.9957  1.3086  1.1902  1.1902  1.1637  1.1637  0.8280
  0.8280  0.4256  0.4256  0.8204  0.8204  0.8211  0.8211  0.6484  0.6484  0.1634
  0.6114  0.3431  0.3431  0.4548  0.0015  0.0219  0.0219  0.2187  0.1419  0.1419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.64621256
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.15083325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14684330
  PAW double counting   =     10801.84280901   -10826.71793840
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.21624689
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38474288 eV

  energy without entropy =     -237.38474288  energy(sigma->0) =     -237.38474288


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




--------------------------------------- Iteration      1( 407)  ---------------------------------------


    POTLOK:  cpu time      2.0041: real time      2.0151
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     45.6664: real time     46.0101
 BZINTS: Fermi energy:   -5.515078;  120.000000 electrons
         Band energy:-0.159783E+04;  BLOECHL correction:   -0.010433
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4741: real time      4.5022
    MIXING:  cpu time      0.2674: real time      0.2687
    --------------------------------------------
      LOOP:  cpu time     52.4265: real time     52.8105

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.8156747E-03  (-0.3741632E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4911523 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454821      0.000000     -0.688422 electrons x Angstroem
 Tr[quadrupol]     -1416.675205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182306 eV
 added-field ion interaction         16.549453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79492E-01    rms(broyden)= 0.79492E-01
  rms(prec ) = 0.99760E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3764
  6.2456  6.2456  3.4813  3.2873  3.2873  2.7554  2.7554  1.5969  1.5969  1.4960
  1.4960  2.1376  2.1376  0.9493  1.4472  1.4472  1.4719  1.4719  0.9964  0.9964
  0.4804  0.4804  1.0750  0.1776  0.8170  0.8170  0.5942  0.5942  0.7969  0.6436
  0.6436  0.5205  0.5205  0.2126  0.2126  0.2120  0.2120  0.0034  0.0034  0.0215
  0.0963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81167986
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.68886893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13636500
  PAW double counting   =     10800.89415610   -10825.76923032
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.83407106
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38555855 eV

  energy without entropy =     -237.38555855  energy(sigma->0) =     -237.38555855


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




--------------------------------------- Iteration      1( 408)  ---------------------------------------


    POTLOK:  cpu time      1.9989: real time      2.0128
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     51.7294: real time     52.1198
 BZINTS: Fermi energy:   -5.517772;  120.000000 electrons
         Band energy:-0.159802E+04;  BLOECHL correction:   -0.009763
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4535: real time      4.4794
    MIXING:  cpu time      0.2768: real time      0.2787
    --------------------------------------------
      LOOP:  cpu time     58.4727: real time     58.9049

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.6200348E-03  (-0.1019465E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4913559 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455423      0.000000     -0.688707 electrons x Angstroem
 Tr[quadrupol]     -1416.662232

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182457 eV
 added-field ion interaction         16.556304 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76950E-01    rms(broyden)= 0.76950E-01
  rms(prec ) = 0.97345E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3944
  6.3707  6.3707  3.7203  2.9226  2.9226  1.7975  1.7975  2.7141  2.7141  2.5561
  2.5561  1.3822  1.3207  1.3207  1.5333  1.5333  1.5467  1.5467  0.9383  0.9383
  0.4002  0.4002  1.1740  0.7994  0.7994  0.7818  0.7818  0.7987  0.7987  0.7072
  0.3653  0.3653  0.3172  0.3172  0.1275  0.1275  0.0206  0.0197  0.0197  0.0024
  0.4909  0.4492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81837969
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.50838658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13568335
  PAW double counting   =     10800.83885263   -10825.71390182
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.01997659
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38493851 eV

  energy without entropy =     -237.38493851  energy(sigma->0) =     -237.38493851


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




--------------------------------------- Iteration      1( 409)  ---------------------------------------


    POTLOK:  cpu time      2.0020: real time      2.0129
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.2424: real time     43.5795
 BZINTS: Fermi energy:   -5.519367;  120.000000 electrons
         Band energy:-0.159817E+04;  BLOECHL correction:   -0.009685
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4762: real time      4.5021
    MIXING:  cpu time      0.2863: real time      0.2877
    --------------------------------------------
      LOOP:  cpu time     50.0211: real time     50.3965

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.4994110E-02  (-0.4529304E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4913069 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455499      0.000000     -0.688743 electrons x Angstroem
 Tr[quadrupol]     -1416.586606

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182476 eV
 added-field ion interaction         16.557171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73456E-01    rms(broyden)= 0.73456E-01
  rms(prec ) = 0.93546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3934
  6.5168  6.1719  4.0862  2.9531  2.9531  2.4738  2.4738  2.5075  2.5075  1.8497
  1.8497  1.3884  1.4492  1.4492  1.6967  1.6967  1.5384  1.5384  0.9531  0.9531
  0.4730  0.4730  1.2390  0.8447  0.8447  0.7837  0.7837  0.8447  0.7807  0.7807
  0.4800  0.4800  0.2989  0.2989  0.4581  0.4581  0.2793  0.1187  0.1187  0.0373
  0.0014  0.0137  0.0193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81922708
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.35402153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13552916
  PAW double counting   =     10800.79749384   -10825.67251923
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.17006453
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37994440 eV

  energy without entropy =     -237.37994440  energy(sigma->0) =     -237.37994440


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




--------------------------------------- Iteration      1( 410)  ---------------------------------------


    POTLOK:  cpu time      1.9964: real time      2.0099
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     46.8889: real time     47.2605
 BZINTS: Fermi energy:   -5.516896;  120.000000 electrons
         Band energy:-0.159801E+04;  BLOECHL correction:   -0.010550
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4617: real time      4.4963
    MIXING:  cpu time      0.2967: real time      0.2986
    --------------------------------------------
      LOOP:  cpu time     53.6578: real time     54.0795

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4404865E-02  (-0.2183205E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4909630 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455923      0.000000     -0.688943 electrons x Angstroem
 Tr[quadrupol]     -1416.557414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182582 eV
 added-field ion interaction         16.561984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75336E-01    rms(broyden)= 0.75336E-01
  rms(prec ) = 0.95427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4348
  6.3988  6.3988  4.7847  3.3611  3.3611  2.9772  2.9772  2.6894  2.6894  1.6038
  1.3533  1.3533  1.9294  1.9294  1.1446  1.1446  1.4844  1.4844  0.4832  0.4832
  1.2694  1.1865  1.1865  0.7616  0.7616  0.9060  0.9060  0.7880  0.7880  0.7277
  0.7277  0.3506  0.3506  0.5248  0.5248  0.4828  0.2616  0.2616  0.1378  0.1378
  0.0072  0.0023  0.0236  0.0236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82393448
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.52379557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13544704
  PAW double counting   =     10800.77275709   -10825.64762334
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.00947977
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38434927 eV

  energy without entropy =     -237.38434927  energy(sigma->0) =     -237.38434927


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




--------------------------------------- Iteration      1( 411)  ---------------------------------------


    POTLOK:  cpu time      1.9948: real time      2.0069
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.8445: real time     44.1831
 BZINTS: Fermi energy:   -5.514274;  120.000000 electrons
         Band energy:-0.159827E+04;  BLOECHL correction:   -0.011862
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4693: real time      4.4972
    MIXING:  cpu time      0.2773: real time      0.2787
    --------------------------------------------
      LOOP:  cpu time     50.5999: real time     50.9801

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9053727E-03  (-0.1528969E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4899307 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460588      0.000000     -0.691151 electrons x Angstroem
 Tr[quadrupol]     -1416.727300

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183754 eV
 added-field ion interaction         16.615053 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82848E-01    rms(broyden)= 0.82848E-01
  rms(prec ) = 0.10328E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3747
  5.6318  5.6318  4.7641  3.1982  3.1982  2.8099  2.8099  1.4201  1.2383  1.2383
  2.1377  1.3818  1.3818  1.7343  1.7343  1.4249  1.4249  0.8898  0.8898  1.2103
  1.0894  1.0894  0.8817  0.8817  0.3366  0.3366  0.1140  0.6480  0.6056  0.6056
  0.2894  0.2894  0.0055  0.0007  0.0704  0.0704  0.5168  0.4081  0.3655  0.2319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87583125
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.31909908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13537166
  PAW double counting   =     10800.71804573   -10825.59271161
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.26710340
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38525464 eV

  energy without entropy =     -237.38525464  energy(sigma->0) =     -237.38525464


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




--------------------------------------- Iteration      1( 412)  ---------------------------------------


    POTLOK:  cpu time      1.9920: real time      2.0024
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.7389: real time     47.1117
 BZINTS: Fermi energy:   -5.509274;  120.000000 electrons
         Band energy:-0.159780E+04;  BLOECHL correction:   -0.011093
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4575: real time      4.4841
    MIXING:  cpu time      0.2618: real time      0.2631
    --------------------------------------------
      LOOP:  cpu time     53.4646: real time     53.8757

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.4311560E-02  (-0.1426459E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4908294 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458266      0.000000     -0.690052 electrons x Angstroem
 Tr[quadrupol]     -1417.775494

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183171 eV
 added-field ion interaction         16.588647 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78357E-01    rms(broyden)= 0.78357E-01
  rms(prec ) = 0.98194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3506
  5.6794  5.6794  4.4851  3.2052  3.2052  2.7694  2.7694  1.5283  1.1761  1.1761
  2.0565  2.0565  1.0589  1.0589  1.4961  1.4961  1.5425  1.5425  1.0379  1.0379
  1.0577  1.0577  0.4104  0.4104  0.9191  0.9191  0.2703  0.2703  0.6674  0.6674
  0.6326  0.0021  0.0021  0.0261  0.0954  0.1026  0.1984  0.4838  0.3666  0.3666
  0.3923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85000933
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.76314740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13954059
  PAW double counting   =     10800.80286950   -10825.67754772
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.79707818
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38094308 eV

  energy without entropy =     -237.38094308  energy(sigma->0) =     -237.38094308


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




--------------------------------------- Iteration      1( 413)  ---------------------------------------


    POTLOK:  cpu time      1.9998: real time      2.0102
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time     46.2517: real time     46.6132
 BZINTS: Fermi energy:   -5.508341;  120.000000 electrons
         Band energy:-0.159774E+04;  BLOECHL correction:   -0.011368
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4575: real time      4.4854
    MIXING:  cpu time      0.2766: real time      0.2786
    --------------------------------------------
      LOOP:  cpu time     53.0032: real time     53.4050

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4009281E-03  (-0.4904878E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4906880 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458140      0.000000     -0.689993 electrons x Angstroem
 Tr[quadrupol]     -1417.765689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183139 eV
 added-field ion interaction         16.587208 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79652E-01    rms(broyden)= 0.79652E-01
  rms(prec ) = 0.99552E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3244
  5.3391  5.3391  4.4747  3.1838  3.1838  2.6947  2.6947  1.3895  1.3895  1.1683
  1.8728  1.8728  1.7487  1.7487  1.1733  1.1733  1.3364  1.3364  1.0357  1.0357
  1.0120  1.0120  0.9964  0.9964  0.4280  0.4280  0.5998  0.5998  0.6947  0.6947
  0.6340  0.2325  0.2325  0.4399  0.4399  0.3334  0.3334  0.0008  0.0037  0.0291
  0.1965  0.0970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84860216
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.82234242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14000642
  PAW double counting   =     10800.82280867   -10825.69751717
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.73731246
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38134401 eV

  energy without entropy =     -237.38134401  energy(sigma->0) =     -237.38134401


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




--------------------------------------- Iteration      1( 414)  ---------------------------------------


    POTLOK:  cpu time      1.9946: real time      2.0052
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.6761: real time     42.9971
 BZINTS: Fermi energy:   -5.503090;  120.000000 electrons
         Band energy:-0.159733E+04;  BLOECHL correction:   -0.011926
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4575: real time      4.4888
    MIXING:  cpu time      0.2894: real time      0.2912
    --------------------------------------------
      LOOP:  cpu time     49.4318: real time     49.7965

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2299663E-02  (-0.1107246E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4901443 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457701      0.000000     -0.689785 electrons x Angstroem
 Tr[quadrupol]     -1417.748293

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183029 eV
 added-field ion interaction         16.582211 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84299E-01    rms(broyden)= 0.84299E-01
  rms(prec ) = 0.10457E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3362
  5.3777  5.3777  4.3308  3.3672  3.3672  2.6371  2.6371  1.6878  1.6878  1.2704
  1.7353  1.7353  1.5838  1.5838  1.6177  1.6177  0.9708  0.9708  1.2853  1.2853
  0.4440  0.4440  0.8124  0.8124  0.9706  0.9706  0.9545  0.9545  0.1665  0.2576
  0.2576  0.0019  0.0052  0.0560  0.0829  0.7838  0.2022  0.3184  0.4026  0.6752
  0.6048  0.6048  0.5492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84371504
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.22989403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14078220
  PAW double counting   =     10800.95265807   -10825.82743724
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.32787851
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38364367 eV

  energy without entropy =     -237.38364367  energy(sigma->0) =     -237.38364367


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




--------------------------------------- Iteration      1( 415)  ---------------------------------------


    POTLOK:  cpu time      1.9976: real time      2.0150
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     40.8779: real time     41.1719
 BZINTS: Fermi energy:   -5.503198;  120.000000 electrons
         Band energy:-0.159734E+04;  BLOECHL correction:   -0.011928
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4715: real time      4.4989
    MIXING:  cpu time      0.2958: real time      0.2973
    --------------------------------------------
      LOOP:  cpu time     47.6568: real time     47.9971

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.9959276E-06  (-0.3189696E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4901494 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457687      0.000000     -0.689778 electrons x Angstroem
 Tr[quadrupol]     -1417.748216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183025 eV
 added-field ion interaction         16.582059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84307E-01    rms(broyden)= 0.84307E-01
  rms(prec ) = 0.10457E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3159
  5.4395  5.4395  4.3702  3.6157  3.1425  2.6830  2.6830  1.6945  1.6945  1.2724
  1.0033  1.0033  1.6489  1.6489  1.6945  1.6945  1.6423  1.6423  1.1375  1.1375
  0.8300  0.8300  0.9741  0.9741  0.3678  0.3678  0.2093  0.9523  0.9523  0.3331
  0.3331  0.7992  0.6960  0.5634  0.6131  0.6131  0.3810  0.3567  0.0010  0.0089
  0.0959  0.0959  0.0385  0.2235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84356600
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.22112279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14075422
  PAW double counting   =     10800.95176675   -10825.82654757
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.33647209
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38364467 eV

  energy without entropy =     -237.38364467  energy(sigma->0) =     -237.38364467


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




--------------------------------------- Iteration      1( 416)  ---------------------------------------


    POTLOK:  cpu time      1.9953: real time      2.0055
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     35.9971: real time     36.2720
 BZINTS: Fermi energy:   -5.502955;  120.000000 electrons
         Band energy:-0.159732E+04;  BLOECHL correction:   -0.011909
       DOS:  cpu time      0.0088: real time      0.0090
    CHARGE:  cpu time      4.4655: real time      4.4913
    MIXING:  cpu time      0.2799: real time      0.2814
    --------------------------------------------
      LOOP:  cpu time     42.7522: real time     43.0648

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.3358234E-04  (-0.6672083E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4901534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457749      0.000000     -0.689808 electrons x Angstroem
 Tr[quadrupol]     -1417.807465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183041 eV
 added-field ion interaction         16.582758 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84287E-01    rms(broyden)= 0.84287E-01
  rms(prec ) = 0.10455E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3261
  4.5550  4.5550  4.2801  2.2855  2.2855  3.1553  2.8458  2.8458  2.8790  1.1015
  1.1015  1.8081  1.8081  1.7559  1.7559  1.4092  1.4092  1.4566  0.3403  0.3403
  0.9619  0.9619  0.6803  0.6803  0.3298  0.3298  0.6944  0.6944  0.7111  0.5951
  0.5633  0.5633  0.3815  0.3815  0.0492  0.2851  0.0010  0.0291  0.0976  0.0808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84425035
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.23599446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14105784
  PAW double counting   =     10800.97071289   -10825.84552025
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.32259544
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38367825 eV

  energy without entropy =     -237.38367825  energy(sigma->0) =     -237.38367825


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




--------------------------------------- Iteration      1( 417)  ---------------------------------------


    POTLOK:  cpu time      1.9876: real time      1.9981
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     45.6742: real time     46.0287
 BZINTS: Fermi energy:   -5.497070;  120.000000 electrons
         Band energy:-0.159695E+04;  BLOECHL correction:   -0.011642
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4831: real time      4.5089
    MIXING:  cpu time      0.2659: real time      0.2677
    --------------------------------------------
      LOOP:  cpu time     52.4249: real time     52.8174

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.7169600E-02  (-0.3520231E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4895395 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.461630      0.000000     -0.691644 electrons x Angstroem
 Tr[quadrupol]     -1417.181365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184017 eV
 added-field ion interaction         16.626912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86687E-01    rms(broyden)= 0.86687E-01
  rms(prec ) = 0.10778E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3554
  4.2881  4.2881  4.3042  2.9654  2.9654  3.0824  3.0824  3.1652  3.1652  1.7093
  1.7093  0.9530  0.9530  1.7273  1.7273  1.6703  1.6703  0.6038  0.6038  1.1296
  1.0042  1.0042  0.7073  0.7073  0.7363  0.7363  0.3389  0.3389  0.0517  0.0067
  0.0030  0.0884  0.0884  0.7536  0.6780  0.5996  0.5996  0.3103  0.4817  0.4817
  0.0899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.88742807
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.65654601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14112834
  PAW double counting   =     10800.61011973   -10825.48405842
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.95333036
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39084785 eV

  energy without entropy =     -237.39084785  energy(sigma->0) =     -237.39084785


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




--------------------------------------- Iteration      1( 418)  ---------------------------------------


    POTLOK:  cpu time      1.9833: real time      1.9957
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     49.0774: real time     49.4721
 BZINTS: Fermi energy:   -5.493365;  120.000000 electrons
         Band energy:-0.159645E+04;  BLOECHL correction:   -0.011979
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4661: real time      4.4918
    MIXING:  cpu time      0.2735: real time      0.2748
    --------------------------------------------
      LOOP:  cpu time     55.8144: real time     56.2486

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1634860E-02  (-0.2233824E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4894433 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.461170      0.000000     -0.691426 electrons x Angstroem
 Tr[quadrupol]     -1417.144430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183901 eV
 added-field ion interaction         16.621672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86839E-01    rms(broyden)= 0.86839E-01
  rms(prec ) = 0.10823E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3629
  4.3039  4.3039  4.3483  3.8064  3.8064  2.2603  2.2603  2.9235  2.9235  2.2315
  2.2315  0.9169  0.9169  1.7492  1.7492  1.7066  1.7066  0.7063  0.7063  1.1289
  0.9675  0.9675  0.6790  0.6790  0.9316  0.9316  0.3559  0.3559  0.7535  0.6702
  0.5915  0.5915  0.5087  0.5087  0.4924  0.2415  0.0915  0.0915  0.0450  0.0027
  0.0088  0.0913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.88230359
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.15658462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14315091
  PAW double counting   =     10800.52072342   -10825.39447466
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.45201215
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39248271 eV

  energy without entropy =     -237.39248271  energy(sigma->0) =     -237.39248271


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




--------------------------------------- Iteration      1( 419)  ---------------------------------------


    POTLOK:  cpu time      1.9828: real time      1.9934
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     41.7294: real time     42.0670
 BZINTS: Fermi energy:   -5.493646;  120.000000 electrons
         Band energy:-0.159630E+04;  BLOECHL correction:   -0.017474
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4641: real time      4.4890
    MIXING:  cpu time      0.2853: real time      0.2866
    --------------------------------------------
      LOOP:  cpu time     48.4758: real time     48.8502

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1218003E-01  (-0.4285731E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4816806 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.462554      0.000000     -0.692081 electrons x Angstroem
 Tr[quadrupol]     -1416.762544

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184249 eV
 added-field ion interaction         16.637418 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12893E+00    rms(broyden)= 0.12893E+00
  rms(prec ) = 0.15787E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3521
  4.9973  4.9973  4.2172  3.2586  3.2586  2.5099  2.5099  2.7121  2.7121  1.5685
  1.5685  1.5838  1.5838  1.9236  1.9236  1.5440  1.5440  0.6969  1.0784  1.0784
  1.0652  0.7172  0.7172  0.4039  0.4039  0.8759  0.8759  0.1187  0.4193  0.4193
  0.0260  0.0260  0.0005  0.0626  0.1171  0.2907  0.8227  0.4083  0.5902  0.5902
  0.6937  0.6158  0.6158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.89770131
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.33584134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14312296
  PAW double counting   =     10800.37808266   -10825.25165723
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.30048190
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40466274 eV

  energy without entropy =     -237.40466274  energy(sigma->0) =     -237.40466274


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




--------------------------------------- Iteration      1( 420)  ---------------------------------------


    POTLOK:  cpu time      1.9816: real time      1.9924
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     39.6345: real time     39.9454
 BZINTS: Fermi energy:   -5.493556;  120.000000 electrons
         Band energy:-0.159639E+04;  BLOECHL correction:   -0.017344
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4676: real time      4.4936
    MIXING:  cpu time      0.2977: real time      0.2995
    --------------------------------------------
      LOOP:  cpu time     46.3956: real time     46.7452

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1203314E-02  (-0.5153135E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4827141 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.462326      0.000000     -0.691974 electrons x Angstroem
 Tr[quadrupol]     -1416.825166

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184192 eV
 added-field ion interaction         16.634832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12431E+00    rms(broyden)= 0.12431E+00
  rms(prec ) = 0.15209E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3689
  4.8580  4.8580  4.6012  1.9074  1.9074  3.3670  3.3670  2.4274  2.4274  2.6660
  2.6660  1.8384  1.8384  2.4796  0.7360  1.6955  1.5495  1.5495  0.5042  0.5042
  1.1394  0.9523  0.9523  0.7084  0.7084  0.8724  0.8724  0.3656  0.3656  0.8224
  0.7152  0.7152  0.5613  0.5613  0.6166  0.5090  0.4180  0.2788  0.0751  0.0580
  0.0580  0.0003  0.1062  0.0512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.89517277
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.24647359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14264446
  PAW double counting   =     10800.43061110   -10825.30422622
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.38559874
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40345942 eV

  energy without entropy =     -237.40345942  energy(sigma->0) =     -237.40345942


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




--------------------------------------- Iteration      1( 421)  ---------------------------------------


    POTLOK:  cpu time      1.9819: real time      1.9924
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     42.3133: real time     42.6614
 BZINTS: Fermi energy:   -5.483305;  120.000000 electrons
         Band energy:-0.159585E+04;  BLOECHL correction:   -0.017748
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4720: real time      4.4992
    MIXING:  cpu time      0.2784: real time      0.2797
    --------------------------------------------
      LOOP:  cpu time     49.0600: real time     49.4473

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2325187E-02  (-0.8796695E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4796306 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.460448      0.000000     -0.691085 electrons x Angstroem
 Tr[quadrupol]     -1417.311992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183719 eV
 added-field ion interaction         16.613461 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14898E+00    rms(broyden)= 0.14898E+00
  rms(prec ) = 0.17938E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3465
  4.3197  4.3197  4.1108  4.1108  3.6556  1.8024  1.8024  2.3356  2.3356  2.4315
  2.4315  1.7197  1.7197  1.5967  1.5967  0.5700  0.5027  0.5027  1.1792  1.1792
  0.8837  0.8837  0.9229  0.9229  0.6429  0.6429  0.7219  0.6457  0.6457  0.5995
  0.5995  0.1095  0.1095  0.0422  0.0013  0.0494  0.2269  0.2269  0.4089  0.3536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.87427467
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.76485377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14380701
  PAW double counting   =     10800.51743997   -10825.39100753
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.84985577
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40578461 eV

  energy without entropy =     -237.40578461  energy(sigma->0) =     -237.40578461


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




--------------------------------------- Iteration      1( 422)  ---------------------------------------


    POTLOK:  cpu time      1.9844: real time      1.9965
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     46.8765: real time     47.2448
 BZINTS: Fermi energy:   -5.479513;  120.000000 electrons
         Band energy:-0.159562E+04;  BLOECHL correction:   -0.014113
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4542: real time      4.4830
    MIXING:  cpu time      0.2678: real time      0.2694
    --------------------------------------------
      LOOP:  cpu time     53.5977: real time     54.0083

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.9139210E-02  (-0.7161134E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4830305 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457495      0.000000     -0.689688 electrons x Angstroem
 Tr[quadrupol]     -1417.596274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182977 eV
 added-field ion interaction         16.579874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13440E+00    rms(broyden)= 0.13440E+00
  rms(prec ) = 0.16128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3499
  5.0443  4.1189  4.1189  4.1768  3.6439  1.9456  1.9456  2.6216  2.6216  2.6857
  1.8405  1.8405  1.6440  1.6440  1.5087  1.5087  0.5458  0.8292  0.8292  1.0794
  1.0794  0.2981  0.2981  0.1890  0.7979  0.7979  0.7811  0.6324  0.6324  0.6611
  0.6611  0.0844  0.0844  0.0012  0.0807  0.1301  0.2426  0.4318  0.4318  0.3927
  0.4431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84142924
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.95576719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14550052
  PAW double counting   =     10800.68477885   -10825.55847561
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.61852201
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39664540 eV

  energy without entropy =     -237.39664540  energy(sigma->0) =     -237.39664540


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




--------------------------------------- Iteration      1( 423)  ---------------------------------------


    POTLOK:  cpu time      1.9800: real time      1.9914
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     43.2516: real time     43.5858
 BZINTS: Fermi energy:   -5.479611;  120.000000 electrons
         Band energy:-0.159550E+04;  BLOECHL correction:   -0.017815
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.6365: real time      4.6624
    MIXING:  cpu time      0.2860: real time      0.2874
    --------------------------------------------
      LOOP:  cpu time     50.1689: real time     50.5420

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.5477310E-02  (-0.2246668E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4815380 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458642      0.000000     -0.690230 electrons x Angstroem
 Tr[quadrupol]     -1417.438273

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183265 eV
 added-field ion interaction         16.592925 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14177E+00    rms(broyden)= 0.14177E+00
  rms(prec ) = 0.17002E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3312
  5.2507  3.9904  3.9904  4.1952  3.7787  1.8375  1.8375  2.5934  2.5934  2.5077
  1.6673  1.6673  1.6778  1.6778  1.6526  1.6526  0.5598  0.5598  0.4424  0.4424
  0.7657  0.7657  1.0546  1.0546  0.1272  0.1272  0.7868  0.7868  0.8067  0.7605
  0.7605  0.0312  0.0312  0.0015  0.2071  0.2071  0.5819  0.5819  0.5000  0.5000
  0.4660  0.4330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85419221
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.09375718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14586403
  PAW double counting   =     10800.62688211   -10825.50050504
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.49920964
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40212271 eV

  energy without entropy =     -237.40212271  energy(sigma->0) =     -237.40212271


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




--------------------------------------- Iteration      1( 424)  ---------------------------------------


    POTLOK:  cpu time      2.2195: real time      2.2555
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     40.8928: real time     41.2110
 BZINTS: Fermi energy:   -5.478900;  120.000000 electrons
         Band energy:-0.159544E+04;  BLOECHL correction:   -0.017804
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4629: real time      4.4900
    MIXING:  cpu time      0.2851: real time      0.2865
    --------------------------------------------
      LOOP:  cpu time     47.8758: real time     48.2585

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.4176711E-03  (-0.2614108E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4816273 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458580      0.000000     -0.690201 electrons x Angstroem
 Tr[quadrupol]     -1417.460418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183250 eV
 added-field ion interaction         16.592214 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14178E+00    rms(broyden)= 0.14178E+00
  rms(prec ) = 0.16992E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3375
  4.9756  4.2391  4.2391  4.1820  3.7618  1.8657  1.8657  2.4561  2.4561  2.6117
  1.1291  1.1291  1.7017  1.7017  1.5297  1.5297  1.6114  1.6114  0.5291  0.4083
  0.4083  1.2900  0.7371  0.7371  0.7670  0.7670  0.8975  0.8975  0.0806  0.0022
  0.0539  0.0539  0.1462  0.2203  0.2203  0.8374  0.5509  0.5509  0.7212  0.5614
  0.5614  0.4266  0.4908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85349757
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.15263933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14626583
  PAW double counting   =     10800.67027020   -10825.54391832
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.43959179
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40170504 eV

  energy without entropy =     -237.40170504  energy(sigma->0) =     -237.40170504


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




--------------------------------------- Iteration      1( 425)  ---------------------------------------


    POTLOK:  cpu time      1.9774: real time      1.9881
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     44.1650: real time     44.5037
 BZINTS: Fermi energy:   -5.472659;  120.000000 electrons
         Band energy:-0.159522E+04;  BLOECHL correction:   -0.017735
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4689: real time      4.4982
    MIXING:  cpu time      0.2960: real time      0.2979
    --------------------------------------------
      LOOP:  cpu time     50.9218: real time     51.3024

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.3189178E-02  (-0.4061859E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4788211 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.457663      0.000000     -0.689767 electrons x Angstroem
 Tr[quadrupol]     -1417.710817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183019 eV
 added-field ion interaction         16.581784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16294E+00    rms(broyden)= 0.16294E+00
  rms(prec ) = 0.19384E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3616
  5.5265  4.0012  4.0012  4.2155  3.7763  2.2464  2.2464  2.6135  2.3289  2.3289
  1.3334  1.3334  1.9343  1.8372  1.8372  1.6017  1.6017  0.6241  1.5795  0.5140
  0.5140  0.8438  0.8438  0.9898  0.9898  0.9092  0.9092  0.6454  0.6454  0.0447
  0.0016  0.0721  0.0721  0.7572  0.6477  0.6477  0.4704  0.4704  0.1868  0.1868
  0.2056  0.4429  0.4429  0.4891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84329784
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.36688949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14701673
  PAW double counting   =     10800.70368211   -10825.57740379
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.21900842
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40489422 eV

  energy without entropy =     -237.40489422  energy(sigma->0) =     -237.40489422


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




--------------------------------------- Iteration      1( 426)  ---------------------------------------


    POTLOK:  cpu time      1.9753: real time      1.9880
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.0308: real time     42.3990
 BZINTS: Fermi energy:   -5.475384;  120.000000 electrons
         Band energy:-0.159541E+04;  BLOECHL correction:   -0.017729
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      4.4551: real time      4.4820
    MIXING:  cpu time      0.2800: real time      0.2819
    --------------------------------------------
      LOOP:  cpu time     48.7558: real time     49.1655

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) : 0.6196635E-03  (-0.4104547E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4793804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458042      0.000000     -0.689946 electrons x Angstroem
 Tr[quadrupol]     -1417.684717

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183114 eV
 added-field ion interaction         16.586096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15931E+00    rms(broyden)= 0.15931E+00
  rms(prec ) = 0.18972E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3427
  5.8970  4.3514  3.4781  3.4781  3.1198  2.1017  2.1017  2.6734  2.4742  2.3681
  2.3681  1.1782  1.8619  0.7795  0.7795  1.2912  1.2912  1.1648  1.1648  1.0333
  1.0333  0.8231  0.8231  0.7599  0.7599  0.4448  0.4448  0.5830  0.5233  0.5233
  0.0010  0.0601  0.0601  0.1871  0.1871  0.1136  0.3695  0.3695  0.3419  0.3419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84751388
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.17697013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14629631
  PAW double counting   =     10800.70736301   -10825.58108078
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.41180764
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40427455 eV

  energy without entropy =     -237.40427455  energy(sigma->0) =     -237.40427455


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




--------------------------------------- Iteration      1( 427)  ---------------------------------------


    POTLOK:  cpu time      1.9797: real time      1.9902
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.8970: real time     44.2099
 BZINTS: Fermi energy:   -5.466674;  120.000000 electrons
         Band energy:-0.159539E+04;  BLOECHL correction:   -0.013940
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4764: real time      4.5021
    MIXING:  cpu time      0.2665: real time      0.2683
    --------------------------------------------
      LOOP:  cpu time     50.6341: real time     50.9851

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.3884896E-02  (-0.2557753E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4789511 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456274      0.000000     -0.689110 electrons x Angstroem
 Tr[quadrupol]     -1418.320132

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182671 eV
 added-field ion interaction         16.565981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17748E+00    rms(broyden)= 0.17748E+00
  rms(prec ) = 0.20830E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3685
  5.8716  2.8214  4.2570  3.5813  3.5813  2.4298  2.4298  2.9041  2.6318  2.4242
  2.4242  2.3614  1.7807  1.3825  1.3825  0.6132  0.6132  1.1257  1.1257  1.0212
  1.0212  0.8678  0.8061  0.8061  0.6574  0.6574  0.5646  0.5646  0.4496  0.4496
  0.5831  0.5067  0.5067  0.0659  0.0659  0.0008  0.2768  0.0489  0.1760  0.1760
  0.0944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82784349
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.18133187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14869032
  PAW double counting   =     10800.83072778   -10825.70430390
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.38642627
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40038966 eV

  energy without entropy =     -237.40038966  energy(sigma->0) =     -237.40038966


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




--------------------------------------- Iteration      1( 428)  ---------------------------------------


    POTLOK:  cpu time      1.9762: real time      1.9872
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     44.8013: real time     45.1225
 BZINTS: Fermi energy:   -5.473782;  120.000000 electrons
         Band energy:-0.159563E+04;  BLOECHL correction:   -0.014155
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4485: real time      4.4749
    MIXING:  cpu time      0.2776: real time      0.2796
    --------------------------------------------
      LOOP:  cpu time     51.5182: real time     51.8787

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.9668102E-03  (-0.3525589E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4794572 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.454196      0.000000     -0.688126 electrons x Angstroem
 Tr[quadrupol]     -1418.141837

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182150 eV
 added-field ion interaction         16.542347 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16803E+00    rms(broyden)= 0.16803E+00
  rms(prec ) = 0.19831E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3686
  5.9584  4.3932  2.6905  3.5799  3.5799  2.6961  2.6961  2.8997  2.6672  2.3766
  2.3766  2.3390  1.9870  1.3733  1.3733  0.5786  0.5786  1.1257  1.1257  1.0576
  1.0576  0.4938  0.4938  0.5384  0.5384  0.9376  0.8297  0.8297  0.6722  0.6722
  0.1101  0.0277  0.0008  0.0900  0.0900  0.1764  0.1764  0.2230  0.3310  0.5790
  0.5790  0.5801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80473007
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.90923598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14574341
  PAW double counting   =     10800.71840637   -10825.59181738
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.63359375
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.40135647 eV

  energy without entropy =     -237.40135647  energy(sigma->0) =     -237.40135647


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




--------------------------------------- Iteration      1( 429)  ---------------------------------------


    POTLOK:  cpu time      1.9678: real time      1.9790
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     50.2608: real time     50.6800
 BZINTS: Fermi energy:   -5.477493;  120.000000 electrons
         Band energy:-0.159593E+04;  BLOECHL correction:   -0.012870
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4705: real time      4.5054
    MIXING:  cpu time      0.2846: real time      0.2859
    --------------------------------------------
      LOOP:  cpu time     56.9980: real time     57.4646

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7534327E-02  (-0.1220401E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4813390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452387      0.000000     -0.687270 electrons x Angstroem
 Tr[quadrupol]     -1418.294569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181697 eV
 added-field ion interaction         16.521769 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15352E+00    rms(broyden)= 0.15352E+00
  rms(prec ) = 0.18248E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3560
  5.4203  4.5039  3.7175  3.7175  3.4896  2.4336  2.4336  1.7403  2.7949  2.4057
  2.4057  2.4926  2.2376  1.5393  0.5607  0.5607  1.2459  1.2459  1.1502  1.1502
  1.1257  0.6060  0.6060  0.8206  0.8206  0.8338  0.8338  0.8848  0.4277  0.4277
  0.5369  0.5369  0.5812  0.5812  0.3947  0.2852  0.2285  0.2285  0.0595  0.0013
  0.0155  0.1134  0.1134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78460451
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.58386875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14554189
  PAW double counting   =     10800.60149837   -10825.47465996
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.93134900
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39382214 eV

  energy without entropy =     -237.39382214  energy(sigma->0) =     -237.39382214


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




--------------------------------------- Iteration      1( 430)  ---------------------------------------


    POTLOK:  cpu time      1.9699: real time      1.9813
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     42.0822: real time     42.3905
 BZINTS: Fermi energy:   -5.477243;  120.000000 electrons
         Band energy:-0.159600E+04;  BLOECHL correction:   -0.012887
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4616: real time      4.4875
    MIXING:  cpu time      0.2975: real time      0.2989
    --------------------------------------------
      LOOP:  cpu time     48.8255: real time     49.1725

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.4528293E-04  (-0.7836754E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4810686 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.453257      0.000000     -0.687682 electrons x Angstroem
 Tr[quadrupol]     -1418.539317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181914 eV
 added-field ion interaction         16.531659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15696E+00    rms(broyden)= 0.15696E+00
  rms(prec ) = 0.18612E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3745
  5.4099  4.5866  4.5866  3.3265  3.3265  2.5558  2.5558  3.0088  1.8249  2.5355
  2.3778  2.3778  2.0802  1.5565  1.4808  1.3583  1.3583  0.6655  0.6655  1.1272
  1.1272  0.9685  0.9685  0.6684  0.6684  0.8451  0.8451  0.4043  0.4043  0.7583
  0.5712  0.5712  0.1690  0.5966  0.5966  0.5295  0.0622  0.0622  0.0206  0.0001
  0.1488  0.1488  0.3239  0.2560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.79427692
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.52633285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14635359
  PAW double counting   =     10800.62833346   -10825.50149930
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.99941006
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39386742 eV

  energy without entropy =     -237.39386742  energy(sigma->0) =     -237.39386742


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




--------------------------------------- Iteration      1( 431)  ---------------------------------------


    POTLOK:  cpu time      1.9719: real time      1.9829
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.2775: real time     43.5946
 BZINTS: Fermi energy:   -5.479030;  120.000000 electrons
         Band energy:-0.159626E+04;  BLOECHL correction:   -0.012806
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4755: real time      4.5025
    MIXING:  cpu time      0.2694: real time      0.2713
    --------------------------------------------
      LOOP:  cpu time     50.0087: real time     50.3657

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1096365E-02  (-0.2126018E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4807418 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.455258      0.000000     -0.688629 electrons x Angstroem
 Tr[quadrupol]     -1418.878444

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182416 eV
 added-field ion interaction         16.554428 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16020E+00    rms(broyden)= 0.16020E+00
  rms(prec ) = 0.18966E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3902
  5.2139  5.1817  5.1817  2.2520  3.0660  3.0660  2.8676  2.7943  2.1566  2.1566
  2.2624  1.5400  1.5400  1.5736  1.5736  1.3625  0.5675  0.5675  1.1221  0.8779
  0.8779  0.4499  0.4499  0.7564  0.7564  0.6560  0.6560  0.5473  0.5473  0.7555
  0.6594  0.5883  0.0932  0.0932  0.0516  0.0516  0.0017  0.2510  0.2510  0.1891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.81654433
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.29409466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14696624
  PAW double counting   =     10800.64383359   -10825.51687079
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.25575330
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39496379 eV

  energy without entropy =     -237.39496379  energy(sigma->0) =     -237.39496379


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




--------------------------------------- Iteration      1( 432)  ---------------------------------------


    POTLOK:  cpu time      1.9796: real time      1.9899
    SETDIJ:  cpu time      0.0081: real time      0.0082
     EDDAV:  cpu time     47.4883: real time     47.8806
 BZINTS: Fermi energy:   -5.471493;  120.000000 electrons
         Band energy:-0.159530E+04;  BLOECHL correction:   -0.013722
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4631: real time      4.4895
    MIXING:  cpu time      0.2685: real time      0.2699
    --------------------------------------------
      LOOP:  cpu time     54.2165: real time     54.6470

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.6688933E-02  (-0.1214243E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4824831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447899      0.000000     -0.685147 electrons x Angstroem
 Tr[quadrupol]     -1418.227057

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180576 eV
 added-field ion interaction         16.470713 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14666E+00    rms(broyden)= 0.14666E+00
  rms(prec ) = 0.17373E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3712
  5.5820  4.8902  4.8902  3.3928  3.3928  1.9500  3.0057  2.7996  1.9900  1.9900
  1.7927  1.7927  1.5146  1.5146  1.5864  1.5864  0.3772  0.4713  0.4713  1.1267
  0.9581  0.9581  0.2680  0.2680  0.1641  0.5856  0.5856  0.7229  0.7229  0.7806
  0.7806  0.7280  0.5833  0.5833  0.4480  0.4480  0.2439  0.0018  0.0596  0.0596
  0.1532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73467039
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.16699011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14916551
  PAW double counting   =     10801.25797704   -10826.13217671
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.29533178
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38827486 eV

  energy without entropy =     -237.38827486  energy(sigma->0) =     -237.38827486


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




--------------------------------------- Iteration      1( 433)  ---------------------------------------


    POTLOK:  cpu time      1.9796: real time      1.9900
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     47.1908: real time     47.5422
 BZINTS: Fermi energy:   -5.469533;  120.000000 electrons
         Band energy:-0.159525E+04;  BLOECHL correction:   -0.013827
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4824: real time      4.5092
    MIXING:  cpu time      0.2757: real time      0.2771
    --------------------------------------------
      LOOP:  cpu time     53.9431: real time     54.3331

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3947394E-03  (-0.2419015E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4820742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447361      0.000000     -0.684892 electrons x Angstroem
 Tr[quadrupol]     -1418.298424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180441 eV
 added-field ion interaction         16.464587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15173E+00    rms(broyden)= 0.15173E+00
  rms(prec ) = 0.17933E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4114
  5.6011  5.3321  5.3321  3.2611  3.2611  1.5583  2.3309  2.3309  3.0041  2.7252
  2.7252  1.4646  1.4646  1.5784  1.5784  1.5308  1.5308  0.4762  0.5122  0.5122
  0.2382  0.8876  0.8876  0.7177  0.7177  0.1439  0.1439  0.8168  0.8168  0.8793
  0.8793  0.7933  0.5083  0.5083  0.6449  0.6449  0.3404  0.3404  0.1784  0.0017
  0.0510  0.0266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72867833
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.20311082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14892189
  PAW double counting   =     10801.30605873   -10826.18031547
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.25331305
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38866960 eV

  energy without entropy =     -237.38866960  energy(sigma->0) =     -237.38866960


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




--------------------------------------- Iteration      1( 434)  ---------------------------------------


    POTLOK:  cpu time      1.9768: real time      1.9884
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     41.7580: real time     42.0582
 BZINTS: Fermi energy:   -5.469546;  120.000000 electrons
         Band energy:-0.159538E+04;  BLOECHL correction:   -0.013948
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.4529: real time      4.4836
    MIXING:  cpu time      0.2876: real time      0.2892
    --------------------------------------------
      LOOP:  cpu time     48.4894: real time     48.8337

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.4015970E-02  (-0.3049530E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4825675 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447921      0.000000     -0.685157 electrons x Angstroem
 Tr[quadrupol]     -1418.734515

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180581 eV
 added-field ion interaction         16.470957 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14935E+00    rms(broyden)= 0.14935E+00
  rms(prec ) = 0.17645E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4255
  5.5730  5.0840  5.0840  3.7064  3.7064  3.1103  2.8819  2.5948  2.2349  2.2349
  1.1207  1.1207  1.6973  1.6973  1.6006  1.6006  1.2784  1.2784  0.4168  0.4168
  1.1813  1.1813  0.5677  0.5677  0.0738  0.0287  0.0287  0.0028  0.8302  0.8302
  0.1422  0.1422  0.6731  0.6731  0.4728  0.4728  0.9024  0.9024  0.7485  0.7485
  0.3456  0.6361  0.7067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73490836
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.08218578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15073504
  PAW double counting   =     10801.36508747   -10826.23943471
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.37817482
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38465363 eV

  energy without entropy =     -237.38465363  energy(sigma->0) =     -237.38465363


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




--------------------------------------- Iteration      1( 435)  ---------------------------------------


    POTLOK:  cpu time      1.9763: real time      1.9882
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     47.2535: real time     47.6743
 BZINTS: Fermi energy:   -5.471297;  120.000000 electrons
         Band energy:-0.159556E+04;  BLOECHL correction:   -0.014001
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4676: real time      4.4951
    MIXING:  cpu time      0.3013: real time      0.3031
    --------------------------------------------
      LOOP:  cpu time     54.0132: real time     54.4753

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.4000668E-02  (-0.4931296E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4876213 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447513      0.000000     -0.684964 electrons x Angstroem
 Tr[quadrupol]     -1419.210614

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180479 eV
 added-field ion interaction         16.466315 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12425E+00    rms(broyden)= 0.12425E+00
  rms(prec ) = 0.14566E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4773
  6.3503  6.3503  4.6542  3.7698  3.7698  1.4719  2.6734  2.6734  3.0191  2.7850
  2.5928  1.2541  1.2541  0.6780  0.6780  1.4416  1.4416  1.6730  1.6730  1.6394
  1.6394  0.4025  0.5369  0.5369  0.9661  0.9661  1.0584  0.8771  0.7705  0.7705
  0.6119  0.6119  0.6681  0.6681  0.6362  0.3955  0.3955  0.0766  0.2150  0.1436
  0.1436  0.0016  0.0136  0.0541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73036833
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.89694456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15222045
  PAW double counting   =     10801.42669957   -10826.30114271
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.55626484
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38065296 eV

  energy without entropy =     -237.38065296  energy(sigma->0) =     -237.38065296


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




--------------------------------------- Iteration      1( 436)  ---------------------------------------


    POTLOK:  cpu time      1.9750: real time      1.9854
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.0022: real time     46.3332
 BZINTS: Fermi energy:   -5.478966;  120.000000 electrons
         Band energy:-0.159646E+04;  BLOECHL correction:   -0.013923
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4587: real time      4.4877
    MIXING:  cpu time      0.2804: real time      0.2824
    --------------------------------------------
      LOOP:  cpu time     52.7309: real time     53.1033

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.6221836E-02  (-0.4907277E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4883668 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447691      0.000000     -0.685048 electrons x Angstroem
 Tr[quadrupol]     -1419.426168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180524 eV
 added-field ion interaction         16.468346 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11673E+00    rms(broyden)= 0.11673E+00
  rms(prec ) = 0.13768E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5182
  8.3728  5.9422  4.4955  4.4955  2.7450  2.7450  2.6390  2.6390  2.0917  2.0917
  1.2622  1.9427  1.9427  0.8180  1.0707  1.0707  1.5474  1.2787  1.2787  0.4350
  0.4350  0.2231  0.9889  0.9889  0.6844  0.6844  0.8342  0.8342  0.5499  0.5499
  0.6797  0.6797  0.5824  0.5171  0.2768  0.0019  0.0307  0.0307  0.1463  0.1052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73235509
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.99508996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15366646
  PAW double counting   =     10801.39248878   -10826.26694876
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.45531353
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37443112 eV

  energy without entropy =     -237.37443112  energy(sigma->0) =     -237.37443112


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




--------------------------------------- Iteration      1( 437)  ---------------------------------------


    POTLOK:  cpu time      1.9713: real time      1.9865
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.0634: real time     45.3924
 BZINTS: Fermi energy:   -5.476010;  120.000000 electrons
         Band energy:-0.159624E+04;  BLOECHL correction:   -0.014187
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4580: real time      4.4864
    MIXING:  cpu time      0.2651: real time      0.2664
    --------------------------------------------
      LOOP:  cpu time     51.7721: real time     52.1459

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.2636916E-02  (-0.1816369E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4886689 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.441930      0.000000     -0.682322 electrons x Angstroem
 Tr[quadrupol]     -1419.239381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179090 eV
 added-field ion interaction         16.402806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11768E+00    rms(broyden)= 0.11768E+00
  rms(prec ) = 0.13816E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5361
 10.7504  5.7188  4.1973  4.1973  2.7441  2.7441  2.4912  2.4912  2.1778  2.1778
  1.1194  1.9786  1.9786  0.8524  1.6776  1.0815  1.0815  0.4938  0.4938  1.2743
  1.2743  0.5933  0.5933  0.9089  0.9089  0.8392  0.8392  0.7717  0.7717  0.7657
  0.6152  0.6152  0.5383  0.5383  0.3185  0.0697  0.0019  0.0274  0.0274  0.1357
  0.1033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.66824916
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.13897117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15281263
  PAW double counting   =     10801.38414399   -10826.25868709
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.24375252
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37179420 eV

  energy without entropy =     -237.37179420  energy(sigma->0) =     -237.37179420


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




--------------------------------------- Iteration      1( 438)  ---------------------------------------


    POTLOK:  cpu time      1.9660: real time      1.9761
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     48.7087: real time     49.0578
 BZINTS: Fermi energy:   -5.472078;  120.000000 electrons
         Band energy:-0.159613E+04;  BLOECHL correction:   -0.014296
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4565: real time      4.4820
    MIXING:  cpu time      0.2769: real time      0.2783
    --------------------------------------------
      LOOP:  cpu time     55.4221: real time     55.8082

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.2728029E-03  (-0.8455520E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4883436 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.440277      0.000000     -0.681540 electrons x Angstroem
 Tr[quadrupol]     -1418.965538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178680 eV
 added-field ion interaction         16.384010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12309E+00    rms(broyden)= 0.12309E+00
  rms(prec ) = 0.14381E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5226
 10.5633  5.4004  4.3305  4.3305  2.8916  2.7281  2.7281  2.2203  2.2203  1.1148
  2.2054  2.0211  2.0211  0.7942  1.6800  1.0953  1.0953  0.5982  0.5982  1.3637
  1.3637  0.6727  0.6727  0.9428  0.9428  0.8905  0.8905  0.7811  0.7811  0.6217
  0.6217  0.6513  0.5350  0.4679  0.4679  0.1177  0.0018  0.0256  0.0256  0.2052
  0.1723  0.0982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.64986275
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.23872562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15317722
  PAW double counting   =     10801.36577191   -10826.24027956
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.12573891
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37152140 eV

  energy without entropy =     -237.37152140  energy(sigma->0) =     -237.37152140


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




--------------------------------------- Iteration      1( 439)  ---------------------------------------


    POTLOK:  cpu time      1.9693: real time      1.9797
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.8746: real time     41.1754
 BZINTS: Fermi energy:   -5.472494;  120.000000 electrons
         Band energy:-0.159629E+04;  BLOECHL correction:   -0.014428
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4700: real time      4.4958
    MIXING:  cpu time      0.2769: real time      0.2783
    --------------------------------------------
      LOOP:  cpu time     47.6052: real time     47.9436

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.2181609E-03  (-0.1612573E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4881223 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.440181      0.000000     -0.681494 electrons x Angstroem
 Tr[quadrupol]     -1418.843692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178656 eV
 added-field ion interaction         16.382915 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12636E+00    rms(broyden)= 0.12636E+00
  rms(prec ) = 0.14726E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5168
  8.3206  6.4311  4.7441  3.9042  2.9581  2.9581  2.9626  2.4970  2.4970  1.2431
  1.2219  1.2219  2.1107  1.9968  1.9968  0.7622  1.4321  1.4321  1.4626  1.0677
  1.0677  0.2362  0.3404  0.3404  1.0255  1.0255  0.9288  0.9288  0.9189  0.5163
  0.5163  0.6549  0.6549  0.6709  0.6709  0.5331  0.4865  0.0023  0.0025  0.0081
  0.2168  0.1565  0.0977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.64879203
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.07770915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15330489
  PAW double counting   =     10801.32183608   -10826.19632425
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.28561364
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37130324 eV

  energy without entropy =     -237.37130324  energy(sigma->0) =     -237.37130324


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




--------------------------------------- Iteration      1( 440)  ---------------------------------------


    POTLOK:  cpu time      1.9651: real time      1.9760
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     37.1919: real time     37.5031
 BZINTS: Fermi energy:   -5.473280;  120.000000 electrons
         Band energy:-0.159641E+04;  BLOECHL correction:   -0.014491
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4562: real time      4.4882
    MIXING:  cpu time      0.2974: real time      0.2989
    --------------------------------------------
      LOOP:  cpu time     43.9245: real time     44.2802

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.4382683E-03  (-0.9606587E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4879564 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.440254      0.000000     -0.681529 electrons x Angstroem
 Tr[quadrupol]     -1418.692769

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178674 eV
 added-field ion interaction         16.383743 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12819E+00    rms(broyden)= 0.12819E+00
  rms(prec ) = 0.14923E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5294
  8.2778  6.6966  4.7305  3.8962  2.8459  2.8459  3.0619  3.0619  2.9462  1.4523
  1.4523  2.1930  1.9595  1.9595  0.7992  0.7992  1.5256  1.5256  0.5336  1.2301
  1.2301  1.1606  0.9945  0.9945  0.5226  0.5226  0.8879  0.8879  0.9025  0.8729
  0.6437  0.6437  0.6408  0.6408  0.5470  0.4905  0.0999  0.0999  0.2679  0.2679
  0.0017  0.0495  0.0495  0.0842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.64960248
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.95695604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15268442
  PAW double counting   =     10801.28036947   -10826.15485215
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.40700049
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37174151 eV

  energy without entropy =     -237.37174151  energy(sigma->0) =     -237.37174151


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




--------------------------------------- Iteration      1( 441)  ---------------------------------------


    POTLOK:  cpu time      1.9672: real time      1.9773
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     43.4519: real time     43.9816
 BZINTS: Fermi energy:   -5.477110;  120.000000 electrons
         Band energy:-0.159667E+04;  BLOECHL correction:   -0.014637
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4720: real time      4.4975
    MIXING:  cpu time      0.2786: real time      0.2799
    --------------------------------------------
      LOOP:  cpu time     50.1839: real time     50.7504

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.1565581E-02  (-0.7135447E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4883770 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.438321      0.000000     -0.680614 electrons x Angstroem
 Tr[quadrupol]     -1418.369019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178195 eV
 added-field ion interaction         16.361761 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12397E+00    rms(broyden)= 0.12397E+00
  rms(prec ) = 0.14459E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5334
  6.5331  6.5331  5.3541  3.8522  3.0015  3.0015  3.1289  2.5432  1.7192  1.7192
  1.9587  1.9587  1.6302  1.6302  0.7461  0.7461  0.6899  1.7495  1.6596  0.7552
  0.7552  1.0215  1.0215  1.0332  0.6031  0.6031  0.9044  0.9044  0.1693  0.6735
  0.6735  0.4990  0.4990  0.3570  0.3570  0.0015  0.0410  0.0410  0.1330  0.1330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.62809913
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.66557188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15091906
  PAW double counting   =     10801.26685335   -10826.14132660
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.67355979
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37017593 eV

  energy without entropy =     -237.37017593  energy(sigma->0) =     -237.37017593


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




--------------------------------------- Iteration      1( 442)  ---------------------------------------


    POTLOK:  cpu time      1.9666: real time      1.9770
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     45.3781: real time     45.7149
 BZINTS: Fermi energy:   -5.477277;  120.000000 electrons
         Band energy:-0.159681E+04;  BLOECHL correction:   -0.014773
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4571: real time      4.4837
    MIXING:  cpu time      0.2706: real time      0.2720
    --------------------------------------------
      LOOP:  cpu time     52.0869: real time     52.4622

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1893002E-02  (-0.7085874E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4887051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437373      0.000000     -0.680166 electrons x Angstroem
 Tr[quadrupol]     -1418.492466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177960 eV
 added-field ion interaction         16.350975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12795E+00    rms(broyden)= 0.12795E+00
  rms(prec ) = 0.14822E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5663
  7.0556  7.0556  5.4019  4.1346  2.8785  2.8785  3.1022  1.7274  1.7274  2.4881
  2.4881  2.3266  1.8869  1.6090  1.6090  1.5868  1.5868  0.9826  0.9826  0.5735
  0.5735  0.6285  0.6285  0.9324  0.9324  0.8625  0.8625  0.6533  0.6533  0.6600
  0.6470  0.6470  0.2641  0.2641  0.1702  0.3892  0.0004  0.0484  0.0484  0.1582
  0.1115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.61754789
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.52096474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15220107
  PAW double counting   =     10801.29532277   -10826.16989283
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.80690789
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36828293 eV

  energy without entropy =     -237.36828293  energy(sigma->0) =     -237.36828293


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




--------------------------------------- Iteration      1( 443)  ---------------------------------------


    POTLOK:  cpu time      1.9722: real time      1.9827
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     42.3796: real time     42.6834
 BZINTS: Fermi energy:   -5.476420;  120.000000 electrons
         Band energy:-0.159673E+04;  BLOECHL correction:   -0.014746
       DOS:  cpu time      0.0091: real time      0.0092
    CHARGE:  cpu time      4.4598: real time      4.4962
    MIXING:  cpu time      0.2765: real time      0.2783
    --------------------------------------------
      LOOP:  cpu time     49.1027: real time     49.4552

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.3984880E-03  (-0.8013480E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4886519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437380      0.000000     -0.680169 electrons x Angstroem
 Tr[quadrupol]     -1418.535152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177961 eV
 added-field ion interaction         16.351052 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12864E+00    rms(broyden)= 0.12864E+00
  rms(prec ) = 0.14896E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5538
  7.1316  7.1316  5.6000  4.1564  2.8771  2.8771  3.0832  2.8105  2.8105  1.5502
  1.5502  1.1713  1.1713  2.0619  1.8392  1.5653  1.5653  1.5324  1.5324  0.4527
  0.4527  0.6673  0.6673  0.9506  0.9506  0.9459  0.8174  0.8174  0.3935  0.3935
  0.6153  0.6153  0.6702  0.5942  0.4391  0.1801  0.2151  0.2151  0.1101  0.0398
  0.0398  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.61762321
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.59596648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15217055
  PAW double counting   =     10801.30201339   -10826.17658447
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.73234841
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36868141 eV

  energy without entropy =     -237.36868141  energy(sigma->0) =     -237.36868141


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




--------------------------------------- Iteration      1( 444)  ---------------------------------------


    POTLOK:  cpu time      1.9715: real time      1.9822
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     36.6395: real time     36.9124
 BZINTS: Fermi energy:   -5.476990;  120.000000 electrons
         Band energy:-0.159681E+04;  BLOECHL correction:   -0.014781
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4563: real time      4.4887
    MIXING:  cpu time      0.2828: real time      0.2842
    --------------------------------------------
      LOOP:  cpu time     43.3644: real time     43.6819

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.6888934E-03  (-0.3717298E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4887149 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.437197      0.000000     -0.680082 electrons x Angstroem
 Tr[quadrupol]     -1418.531820

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177916 eV
 added-field ion interaction         16.348967 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12815E+00    rms(broyden)= 0.12815E+00
  rms(prec ) = 0.14840E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5800
  7.1507  7.1507  5.5718  3.6655  3.6655  3.3046  2.9827  2.6430  2.6430  2.4491
  2.4491  2.1263  1.9185  0.8292  0.8292  0.9532  0.9532  1.5271  1.5271  1.4412
  0.9841  0.9841  0.8103  0.8103  0.2042  0.1324  0.1324  0.0017  0.0569  0.0569
  0.1026  0.3947  0.3947  0.9175  0.9175  0.8587  0.8587  0.3396  0.7893  0.6331
  0.6331  0.5735  0.5735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.61558411
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.51789522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15250143
  PAW double counting   =     10801.31666959   -10826.19124087
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.80802236
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36799252 eV

  energy without entropy =     -237.36799252  energy(sigma->0) =     -237.36799252


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




--------------------------------------- Iteration      1( 445)  ---------------------------------------


    POTLOK:  cpu time      1.9717: real time      1.9829
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     39.9057: real time     40.2243
 BZINTS: Fermi energy:   -5.474548;  120.000000 electrons
         Band energy:-0.159650E+04;  BLOECHL correction:   -0.014674
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4789: real time      4.5093
    MIXING:  cpu time      0.2969: real time      0.2983
    --------------------------------------------
      LOOP:  cpu time     46.6674: real time     47.0291

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3796472E-02  (-0.2647805E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4879934 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.441065      0.000000     -0.681913 electrons x Angstroem
 Tr[quadrupol]     -1419.229245

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178875 eV
 added-field ion interaction         16.392971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13485E+00    rms(broyden)= 0.13485E+00
  rms(prec ) = 0.15587E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6216
  7.2888  7.2888  5.5674  4.4517  3.4961  3.4961  3.2522  2.6943  2.6943  2.4750
  2.4750  1.3186  2.1406  1.9915  1.8220  0.5593  0.5593  0.8594  0.8594  1.1900
  1.1900  1.4387  1.4387  0.1540  0.6970  0.6970  0.9486  0.9486  0.9390  0.9390
  0.8206  0.8206  0.7019  0.6429  0.6429  0.3747  0.3747  0.4236  0.4236  0.0354
  0.0015  0.0851  0.0851  0.0497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.65862885
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.87292435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15284098
  PAW double counting   =     10801.17583401   -10826.05043705
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.50014223
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37178899 eV

  energy without entropy =     -237.37178899  energy(sigma->0) =     -237.37178899


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




--------------------------------------- Iteration      1( 446)  ---------------------------------------


    POTLOK:  cpu time      1.9689: real time      1.9819
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     46.8910: real time     47.2414
 BZINTS: Fermi energy:   -5.476907;  120.000000 electrons
         Band energy:-0.159658E+04;  BLOECHL correction:   -0.014583
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4538: real time      4.4807
    MIXING:  cpu time      0.2818: real time      0.2832
    --------------------------------------------
      LOOP:  cpu time     53.6098: real time     54.0014

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.9759175E-03  (-0.3759864E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4885820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.441581      0.000000     -0.682157 electrons x Angstroem
 Tr[quadrupol]     -1419.469240

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179003 eV
 added-field ion interaction         16.398836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12836E+00    rms(broyden)= 0.12836E+00
  rms(prec ) = 0.14890E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6752
  8.2143  8.2143  4.4451  4.0862  4.0862  3.2645  3.2645  3.1253  1.5249  1.5249
  2.1761  2.0465  2.0465  1.8626  0.6146  1.7425  1.3970  1.3970  0.3834  0.3834
  1.2433  1.2433  0.6685  0.6685  0.9501  0.8477  0.8477  0.8359  0.8359  0.6192
  0.6192  0.2132  0.5463  0.5463  0.3183  0.0781  0.0781  0.0212  0.0003  0.0270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.66436615
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.79394834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15269474
  PAW double counting   =     10801.15386561   -10826.02850497
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.58369707
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37081308 eV

  energy without entropy =     -237.37081308  energy(sigma->0) =     -237.37081308


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




--------------------------------------- Iteration      1( 447)  ---------------------------------------


    POTLOK:  cpu time      1.9755: real time      1.9858
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.5352: real time     47.8827
 BZINTS: Fermi energy:   -5.476562;  120.000000 electrons
         Band energy:-0.159658E+04;  BLOECHL correction:   -0.014251
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4758: real time      4.5019
    MIXING:  cpu time      0.2663: real time      0.2675
    --------------------------------------------
      LOOP:  cpu time     54.2674: real time     54.6527

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5127847E-02  (-0.2894233E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4840955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447939      0.000000     -0.685165 electrons x Angstroem
 Tr[quadrupol]     -1419.868719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180586 eV
 added-field ion interaction         16.471164 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14179E+00    rms(broyden)= 0.14179E+00
  rms(prec ) = 0.16768E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6885
  8.3490  8.3490  4.5003  4.5003  3.8338  3.0857  3.0857  3.1365  1.8700  1.8700
  2.3909  2.1761  2.1761  1.8611  1.7976  1.4031  1.4031  1.3875  1.3875  0.4267
  0.4267  0.7414  0.7414  1.0444  0.8628  0.8628  0.8233  0.8233  0.7158  0.7158
  0.5586  0.5586  0.1632  0.1632  0.4715  0.3177  0.0759  0.0759  0.0806  0.0009
  0.0154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73511101
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.87711760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15357483
  PAW double counting   =     10800.97755087   -10825.85218505
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.57728579
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37594092 eV

  energy without entropy =     -237.37594092  energy(sigma->0) =     -237.37594092


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




--------------------------------------- Iteration      1( 448)  ---------------------------------------


    POTLOK:  cpu time      1.9761: real time      1.9865
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     47.8340: real time     48.1834
 BZINTS: Fermi energy:   -5.476581;  120.000000 electrons
         Band energy:-0.159659E+04;  BLOECHL correction:   -0.014256
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4488: real time      4.4797
    MIXING:  cpu time      0.2855: real time      0.2873
    --------------------------------------------
      LOOP:  cpu time     54.5588: real time     54.9513

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2522134E-03  (-0.7178227E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4840689 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.448176      0.000000     -0.685278 electrons x Angstroem
 Tr[quadrupol]     -1419.879828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180645 eV
 added-field ion interaction         16.473868 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14211E+00    rms(broyden)= 0.14211E+00
  rms(prec ) = 0.16803E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6598
  8.3247  8.3247  4.5210  4.5210  3.8304  3.1480  3.1480  3.1499  1.8328  1.8328
  2.3617  2.1565  2.1565  1.9573  1.7765  1.4370  1.4370  0.5477  0.5477  1.3900
  1.3900  0.7662  0.7662  1.0471  0.8501  0.8501  0.8074  0.8074  0.7142  0.7142
  0.5712  0.5712  0.1375  0.1375  0.4147  0.3303  0.1349  0.1349  0.1179  0.0320
  0.0146  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73775580
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.86789711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15360874
  PAW double counting   =     10800.97925835   -10825.85389647
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.58943324
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37619314 eV

  energy without entropy =     -237.37619314  energy(sigma->0) =     -237.37619314


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




--------------------------------------- Iteration      1( 449)  ---------------------------------------


    POTLOK:  cpu time      1.9777: real time      1.9894
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.8515: real time     41.1637
 BZINTS: Fermi energy:   -5.480438;  120.000000 electrons
         Band energy:-0.159703E+04;  BLOECHL correction:   -0.014182
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4686: real time      4.4974
    MIXING:  cpu time      0.2851: real time      0.2865
    --------------------------------------------
      LOOP:  cpu time     47.5971: real time     47.9514

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.1202003E-02  (-0.1579186E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4839187 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447969      0.000000     -0.685180 electrons x Angstroem
 Tr[quadrupol]     -1419.612497

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180593 eV
 added-field ion interaction         16.471508 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14229E+00    rms(broyden)= 0.14229E+00
  rms(prec ) = 0.16842E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6600
  8.3947  8.3947  4.4654  4.4654  3.9716  3.1242  3.1242  3.1855  2.3482  2.3482
  2.3370  1.6020  1.6020  1.8497  1.8497  1.8711  1.7518  1.3827  1.3827  0.4256
  0.4256  1.0418  1.0418  1.1147  0.7499  0.7499  0.8494  0.8013  0.8013  0.3153
  0.3153  0.7282  0.5594  0.5594  0.5403  0.3508  0.1628  0.1628  0.1102  0.0459
  0.0459  0.0023  0.0275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.73544761
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.42016040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15155064
  PAW double counting   =     10801.01143576   -10825.88617263
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.03150292
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37499113 eV

  energy without entropy =     -237.37499113  energy(sigma->0) =     -237.37499113


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




--------------------------------------- Iteration      1( 450)  ---------------------------------------


    POTLOK:  cpu time      1.9773: real time      1.9873
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     37.2875: real time     37.5543
 BZINTS: Fermi energy:   -5.478588;  120.000000 electrons
         Band energy:-0.159679E+04;  BLOECHL correction:   -0.014209
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4562: real time      4.4832
    MIXING:  cpu time      0.2904: real time      0.2920
    --------------------------------------------
      LOOP:  cpu time     44.0259: real time     44.3312

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.3867826E-03  (-0.2686327E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4842156 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447321      0.000000     -0.684873 electrons x Angstroem
 Tr[quadrupol]     -1419.704870

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180432 eV
 added-field ion interaction         16.464141 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14001E+00    rms(broyden)= 0.14001E+00
  rms(prec ) = 0.16582E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6900
  8.5907  8.5907  4.5939  4.5939  4.2911  3.1256  3.1256  3.1886  2.1092  2.1092
  2.3846  2.3846  2.4704  0.7828  1.7777  1.7777  1.7524  1.7524  1.3714  1.3714
  0.5178  0.5178  0.2459  0.2459  0.9776  0.9776  0.7739  0.7739  1.0751  0.0658
  0.0238  0.0238  0.0017  0.0597  0.1014  0.4593  0.4593  0.7960  0.7960  0.5033
  0.5919  0.5919  0.8675  0.7679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72824194
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.65547412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15219950
  PAW double counting   =     10800.98456274   -10825.85923376
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.78931144
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37460435 eV

  energy without entropy =     -237.37460435  energy(sigma->0) =     -237.37460435


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




--------------------------------------- Iteration      1( 451)  ---------------------------------------


    POTLOK:  cpu time      1.9769: real time      1.9884
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     42.9561: real time     43.2788
 BZINTS: Fermi energy:   -5.474150;  120.000000 electrons
         Band energy:-0.159631E+04;  BLOECHL correction:   -0.014247
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4663: real time      4.4938
    MIXING:  cpu time      0.2794: real time      0.2807
    --------------------------------------------
      LOOP:  cpu time     49.6931: real time     50.0562

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1276770E-02  (-0.1412830E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4879641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.447225      0.000000     -0.684827 electrons x Angstroem
 Tr[quadrupol]     -1419.919461

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180407 eV
 added-field ion interaction         16.463039 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12552E+00    rms(broyden)= 0.12552E+00
  rms(prec ) = 0.14683E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6628
  7.9275  7.9275  4.0555  4.0555  3.0964  3.0964  3.4059  3.4059  1.9981  1.9981
  2.3537  1.7116  1.7116  1.9350  1.9350  1.9076  1.5939  1.5939  0.4664  0.4664
  1.0759  1.0759  1.0819  0.4486  0.4486  0.7199  0.7199  0.8283  0.6609  0.6609
  0.6190  0.3878  0.3878  0.3625  0.1474  0.1474  0.0172  0.0036  0.0194  0.0589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.72716402
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.14153094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15402376
  PAW double counting   =     10800.96875986   -10825.84332036
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.30538826
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37588112 eV

  energy without entropy =     -237.37588112  energy(sigma->0) =     -237.37588112


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




--------------------------------------- Iteration      1( 452)  ---------------------------------------


    POTLOK:  cpu time      1.9700: real time      1.9868
    SETDIJ:  cpu time      0.0067: real time      0.0068
     EDDAV:  cpu time     46.3061: real time     46.6407
 BZINTS: Fermi energy:   -5.455523;  120.000000 electrons
         Band energy:-0.159424E+04;  BLOECHL correction:   -0.018444
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4444: real time      4.4732
    MIXING:  cpu time      0.2694: real time      0.2713
    --------------------------------------------
      LOOP:  cpu time     53.0051: real time     53.3872

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1608428E-01  (-0.1310940E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4833898 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.453829      0.000000     -0.687953 electrons x Angstroem
 Tr[quadrupol]     -1421.561084

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182058 eV
 added-field ion interaction         16.538169 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15745E+00    rms(broyden)= 0.15745E+00
  rms(prec ) = 0.18297E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5815
  6.3261  6.3261  4.3325  4.3325  4.0644  3.1422  3.1422  2.0834  2.0834  2.8751
  2.1439  2.1439  1.8996  1.8996  1.9567  1.8549  1.1744  1.1744  1.1980  1.1980
  0.3078  0.3078  1.0009  1.0009  0.8061  0.8061  0.8746  0.5170  0.5170  0.6556
  0.6556  0.6267  0.3328  0.3328  0.3312  0.1721  0.1721  0.0200  0.0060  0.0060
  0.0392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.80064376
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.30192695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16085767
  PAW double counting   =     10801.14385350   -10826.01848698
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.24131720
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.39196540 eV

  energy without entropy =     -237.39196540  energy(sigma->0) =     -237.39196540


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




--------------------------------------- Iteration      1( 453)  ---------------------------------------


    POTLOK:  cpu time      1.9683: real time      1.9788
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     48.2524: real time     48.6361
 BZINTS: Fermi energy:   -5.456252;  120.000000 electrons
         Band energy:-0.159438E+04;  BLOECHL correction:   -0.018514
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4786: real time      4.5046
    MIXING:  cpu time      0.2775: real time      0.2788
    --------------------------------------------
      LOOP:  cpu time     54.9910: real time     55.4126

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.3181388E-02  (-0.8547436E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4850398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452268      0.000000     -0.687214 electrons x Angstroem
 Tr[quadrupol]     -1421.705970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181667 eV
 added-field ion interaction         16.520415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14842E+00    rms(broyden)= 0.14842E+00
  rms(prec ) = 0.17235E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5876
  6.2988  6.2988  4.5142  4.5142  3.6890  3.2057  3.2057  2.9511  1.9023  1.9023
  2.4222  2.4222  1.9368  1.7286  1.7286  1.5326  1.5326  1.7185  0.7038  0.7038
  1.2832  1.1677  1.1677  0.9274  0.9274  0.7351  0.7351  0.7650  0.7650  0.6272
  0.3954  0.3954  0.3068  0.3068  0.4217  0.4217  0.1231  0.1231  0.1186  0.0183
  0.0004  0.0361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78328077
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.14521062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16305943
  PAW double counting   =     10801.19577710   -10826.07041633
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.37968517
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38878401 eV

  energy without entropy =     -237.38878401  energy(sigma->0) =     -237.38878401


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




--------------------------------------- Iteration      1( 454)  ---------------------------------------


    POTLOK:  cpu time      1.9689: real time      1.9795
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     39.3635: real time     39.6456
 BZINTS: Fermi energy:   -5.456890;  120.000000 electrons
         Band energy:-0.159445E+04;  BLOECHL correction:   -0.018505
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4589: real time      4.4839
    MIXING:  cpu time      0.2881: real time      0.2899
    --------------------------------------------
      LOOP:  cpu time     46.0938: real time     46.4132

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2131116E-03  (-0.2874234E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4848963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452490      0.000000     -0.687319 electrons x Angstroem
 Tr[quadrupol]     -1421.695534

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181723 eV
 added-field ion interaction         16.522936 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14924E+00    rms(broyden)= 0.14924E+00
  rms(prec ) = 0.17331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5601
  6.3686  6.3686  4.5134  4.5134  3.2084  3.2084  3.3998  3.1846  1.9123  1.9123
  2.4131  2.4131  1.7534  1.7534  1.5437  1.5437  1.8372  1.8372  0.7369  0.7369
  1.2705  1.1725  1.1725  0.9378  0.9378  0.7558  0.7558  0.7632  0.7632  0.6271
  0.3973  0.3973  0.4268  0.4268  0.3089  0.3089  0.1560  0.1560  0.1181  0.0303
  0.0062  0.0191  0.0191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78574571
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.07719453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16287439
  PAW double counting   =     10801.19514603   -10826.06979393
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.45018560
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38899712 eV

  energy without entropy =     -237.38899712  energy(sigma->0) =     -237.38899712


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




--------------------------------------- Iteration      1( 455)  ---------------------------------------


    POTLOK:  cpu time      1.9682: real time      1.9806
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     42.8848: real time     43.1983
 BZINTS: Fermi energy:   -5.456645;  120.000000 electrons
         Band energy:-0.159442E+04;  BLOECHL correction:   -0.018504
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4710: real time      4.4978
    MIXING:  cpu time      0.2945: real time      0.2962
    --------------------------------------------
      LOOP:  cpu time     49.6327: real time     49.9870

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.6638606E-04  (-0.2327634E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4848453 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.452503      0.000000     -0.687325 electrons x Angstroem
 Tr[quadrupol]     -1421.705974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181726 eV
 added-field ion interaction         16.523089 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14955E+00    rms(broyden)= 0.14955E+00
  rms(prec ) = 0.17366E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5528
  6.2495  6.2495  4.5318  4.5318  4.0249  3.1862  3.1862  3.1639  2.4530  2.4530
  1.8620  1.8620  1.3946  1.3946  1.5856  1.5856  1.7807  1.7807  1.3939  1.3939
  0.8648  0.8648  0.5000  0.5000  0.9481  0.9481  0.9062  0.7563  0.7563  0.8034
  0.8034  0.4428  0.4428  0.6273  0.4000  0.4000  0.4146  0.4146  0.1525  0.1525
  0.1261  0.0184  0.0128  0.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.78589612
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.10342473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16296746
  PAW double counting   =     10801.19332133   -10826.06796838
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.42426610
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38906351 eV

  energy without entropy =     -237.38906351  energy(sigma->0) =     -237.38906351


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




--------------------------------------- Iteration      1( 456)  ---------------------------------------


    POTLOK:  cpu time      1.9678: real time      1.9789
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     45.0854: real time     45.4624
 BZINTS: Fermi energy:   -5.451683;  120.000000 electrons
         Band energy:-0.159392E+04;  BLOECHL correction:   -0.018652
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4577: real time      4.4921
    MIXING:  cpu time      0.2788: real time      0.2804
    --------------------------------------------
      LOOP:  cpu time     51.8040: real time     52.2283

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.2732592E-02  (-0.1034770E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4862778 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450806      0.000000     -0.686522 electrons x Angstroem
 Tr[quadrupol]     -1421.884375

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181301 eV
 added-field ion interaction         16.503779 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14230E+00    rms(broyden)= 0.14230E+00
  rms(prec ) = 0.16489E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5992
  8.9260  4.4461  4.4461  4.2683  3.6387  2.8709  2.8709  3.1045  1.4867  1.4867
  2.3775  2.3775  2.3563  1.9037  1.9037  1.6356  0.8838  0.8838  1.0013  1.0013
  1.1443  1.1443  0.3300  0.3300  1.0001  1.0001  0.4855  0.4855  0.2996  0.2996
  0.0208  0.0032  0.0178  0.1377  0.6456  0.6456  0.3451  0.6884  0.6189  0.4583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76701023
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.58498224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16594467
  PAW double counting   =     10801.09738310   -10825.97201562
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.92408185
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38633092 eV

  energy without entropy =     -237.38633092  energy(sigma->0) =     -237.38633092


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




--------------------------------------- Iteration      1( 457)  ---------------------------------------


    POTLOK:  cpu time      1.9609: real time      1.9750
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.0443: real time     49.4358
 BZINTS: Fermi energy:   -5.454297;  120.000000 electrons
         Band energy:-0.159432E+04;  BLOECHL correction:   -0.018732
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4733: real time      4.4986
    MIXING:  cpu time      0.2666: real time      0.2679
    --------------------------------------------
      LOOP:  cpu time     55.7594: real time     56.1915

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.3128601E-02  (-0.1649043E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4870911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449337      0.000000     -0.685827 electrons x Angstroem
 Tr[quadrupol]     -1422.484690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180934 eV
 added-field ion interaction         16.487069 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13878E+00    rms(broyden)= 0.13878E+00
  rms(prec ) = 0.16056E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6037
  9.0945  4.6247  4.4382  4.4382  3.6386  3.2996  2.8547  2.8547  2.5648  2.5648
  2.4447  1.8717  1.8717  1.2559  1.2559  0.9039  0.9039  1.7079  1.3329  1.1699
  1.1699  0.9363  0.9363  0.6700  0.6700  0.4053  0.4053  0.7495  0.7495  0.7013
  0.5607  0.5607  0.5814  0.5814  0.4337  0.3034  0.0949  0.0014  0.0490  0.0490
  0.0534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75066732
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.17024783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17014257
  PAW double counting   =     10801.26701356   -10826.14195789
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.32323084
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38320232 eV

  energy without entropy =     -237.38320232  energy(sigma->0) =     -237.38320232


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




--------------------------------------- Iteration      1( 458)  ---------------------------------------


    POTLOK:  cpu time      1.9651: real time      1.9755
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     47.8391: real time     48.1847
 BZINTS: Fermi energy:   -5.461718;  120.000000 electrons
         Band energy:-0.159526E+04;  BLOECHL correction:   -0.018779
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4661: real time      4.4918
    MIXING:  cpu time      0.2814: real time      0.2827
    --------------------------------------------
      LOOP:  cpu time     54.5660: real time     54.9491

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1754356E-02  (-0.5540457E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4863728 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.451814      0.000000     -0.686999 electrons x Angstroem
 Tr[quadrupol]     -1422.033884

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181553 eV
 added-field ion interaction         16.515245 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14595E+00    rms(broyden)= 0.14595E+00
  rms(prec ) = 0.16857E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6277
  9.1388  4.6065  4.6065  4.5346  3.6339  2.9308  2.9308  2.9803  2.9803  2.7048
  2.7048  2.0398  2.0398  1.8490  1.8490  1.2368  1.2368  0.9270  0.9270  1.2785
  1.0601  0.8309  0.8309  0.9111  0.9111  0.5036  0.5036  0.3544  0.3544  0.0937
  0.0016  0.0585  0.0585  0.3106  0.6525  0.6525  0.7463  0.7463  0.6394  0.4331
  0.5284  0.0453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.77822403
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.25606532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16649265
  PAW double counting   =     10801.22709193   -10826.10198424
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.26312653
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38495667 eV

  energy without entropy =     -237.38495667  energy(sigma->0) =     -237.38495667


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




--------------------------------------- Iteration      1( 459)  ---------------------------------------


    POTLOK:  cpu time      1.9710: real time      1.9817
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.7460: real time     46.1034
 BZINTS: Fermi energy:   -5.464018;  120.000000 electrons
         Band energy:-0.159535E+04;  BLOECHL correction:   -0.014896
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4903: real time      4.5156
    MIXING:  cpu time      0.2851: real time      0.2866
    --------------------------------------------
      LOOP:  cpu time     52.5070: real time     52.9020

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.5647501E-02  (-0.1939891E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4877447 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450746      0.000000     -0.686494 electrons x Angstroem
 Tr[quadrupol]     -1421.848830

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181286 eV
 added-field ion interaction         16.503092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13378E+00    rms(broyden)= 0.13378E+00
  rms(prec ) = 0.15521E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6522
  9.5702  4.6719  4.6719  4.4566  3.6359  3.3805  3.3805  2.8907  2.8907  2.7554
  2.7554  2.3027  2.3027  0.9196  0.9196  1.8533  1.8533  1.2057  1.2057  1.4159
  0.3230  0.8394  0.8394  0.9251  0.9251  1.0440  0.4804  0.4804  0.0018  0.0211
  0.0211  0.2858  0.2858  0.8623  0.8623  0.1503  0.5910  0.5910  0.3080  0.6338
  0.6338  0.4186  0.4829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76633853
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.14975384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16521481
  PAW double counting   =     10801.25641713   -10826.13125170
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.35068490
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37930917 eV

  energy without entropy =     -237.37930917  energy(sigma->0) =     -237.37930917


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




--------------------------------------- Iteration      1( 460)  ---------------------------------------


    POTLOK:  cpu time      1.9664: real time      1.9777
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     43.2598: real time     43.6124
 BZINTS: Fermi energy:   -5.461451;  120.000000 electrons
         Band energy:-0.159532E+04;  BLOECHL correction:   -0.015533
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4552: real time      4.4927
    MIXING:  cpu time      0.3014: real time      0.3028
    --------------------------------------------
      LOOP:  cpu time     49.9972: real time     50.4000

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2071764E-02  (-0.1823912E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4866316 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450634      0.000000     -0.686441 electrons x Angstroem
 Tr[quadrupol]     -1421.986324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181258 eV
 added-field ion interaction         16.501818 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14576E+00    rms(broyden)= 0.14576E+00
  rms(prec ) = 0.16822E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6768
  9.1618  5.3201  5.3201  4.3100  3.6183  3.6183  3.5687  2.9570  2.9570  2.7556
  2.7556  2.2584  2.2584  1.8540  1.8540  1.5429  1.5429  0.9183  0.9183  0.9172
  0.9172  1.2103  1.2103  0.2076  0.9578  0.9578  0.4483  0.4483  0.9029  0.9029
  0.0014  0.0227  0.0227  0.2641  0.2641  0.1348  0.6799  0.6799  0.2781  0.6535
  0.6535  0.5517  0.5517  0.4516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76509274
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.18380136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16706404
  PAW double counting   =     10801.27923778   -10826.15406114
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.31932380
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38138094 eV

  energy without entropy =     -237.38138094  energy(sigma->0) =     -237.38138094


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




--------------------------------------- Iteration      1( 461)  ---------------------------------------


    POTLOK:  cpu time      1.9681: real time      1.9788
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     37.8676: real time     38.1825
 BZINTS: Fermi energy:   -5.462169;  120.000000 electrons
         Band energy:-0.159540E+04;  BLOECHL correction:   -0.015510
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4640: real time      4.4925
    MIXING:  cpu time      0.2784: real time      0.2798
    --------------------------------------------
      LOOP:  cpu time     44.5925: real time     44.9479

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.4179607E-04  (-0.1806540E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4866042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.450855      0.000000     -0.686545 electrons x Angstroem
 Tr[quadrupol]     -1421.928684

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181314 eV
 added-field ion interaction         16.504335 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14594E+00    rms(broyden)= 0.14594E+00
  rms(prec ) = 0.16842E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6626
  9.3718  5.1427  5.1427  3.7859  2.9370  2.9370  3.3303  3.3303  3.2107  2.3586
  2.3586  1.7846  1.7846  1.9850  1.9850  1.7889  0.5663  0.5663  1.3705  1.3705
  0.6959  0.6959  1.0456  0.7991  0.7991  0.8398  0.8398  0.1172  0.1578  0.1578
  0.0092  0.0042  0.1431  0.1431  0.3656  0.3656  0.5004  0.5004  0.6595  0.5582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76755373
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.10249167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16652299
  PAW double counting   =     10801.26736949   -10826.14219080
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.40259727
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38142273 eV

  energy without entropy =     -237.38142273  energy(sigma->0) =     -237.38142273


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




--------------------------------------- Iteration      1( 462)  ---------------------------------------


    POTLOK:  cpu time      1.9731: real time      1.9837
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     45.6902: real time     46.0381
 BZINTS: Fermi energy:   -5.484280;  120.000000 electrons
         Band energy:-0.159621E+04;  BLOECHL correction:   -0.013009
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4592: real time      4.4893
    MIXING:  cpu time      0.2717: real time      0.2731
    --------------------------------------------
      LOOP:  cpu time     52.4084: real time     52.7984

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.2007491E-01  (-0.2267499E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4911075 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.433328      0.000000     -0.678251 electrons x Angstroem
 Tr[quadrupol]     -1418.616202

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176959 eV
 added-field ion interaction         16.304955 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88202E-01    rms(broyden)= 0.88201E-01
  rms(prec ) = 0.10717E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6620
  9.2365  5.2023  5.2023  4.0965  3.3621  3.3621  3.1141  2.7907  2.7907  2.7335
  2.5109  2.5109  1.7712  1.7712  1.8374  1.5963  1.3875  1.3875  0.6540  0.6540
  0.8915  0.8915  0.4188  0.4188  1.0588  0.8623  0.8623  0.7243  0.7243  0.1928
  0.1928  0.0434  0.0434  0.0003  0.0834  0.2724  0.2724  0.4547  0.4547  0.7082
  0.5985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.57252842
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.06499560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14842584
  PAW double counting   =     10801.51468935   -10826.38980794
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.20659868
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36134782 eV

  energy without entropy =     -237.36134782  energy(sigma->0) =     -237.36134782


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




--------------------------------------- Iteration      1( 463)  ---------------------------------------


    POTLOK:  cpu time      1.9651: real time      1.9770
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     48.6940: real time     49.0754
 BZINTS: Fermi energy:   -5.481200;  120.000000 electrons
         Band energy:-0.159580E+04;  BLOECHL correction:   -0.012510
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4767: real time      4.5022
    MIXING:  cpu time      0.2745: real time      0.2758
    --------------------------------------------
      LOOP:  cpu time     55.4250: real time     55.8452

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.3803124E-02  (-0.2320309E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4915489 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.429880      0.000000     -0.676620 electrons x Angstroem
 Tr[quadrupol]     -1418.698156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176109 eV
 added-field ion interaction         16.265731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89227E-01    rms(broyden)= 0.89227E-01
  rms(prec ) = 0.10784E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6595
 10.1058  5.1488  5.1488  3.9989  3.3944  3.3944  3.1812  2.6871  2.6871  2.5516
  2.2584  2.2584  1.9887  1.9887  1.7138  0.4978  1.5773  0.5142  0.5142  0.9891
  0.9891  1.2166  1.2166  1.0213  1.0213  1.2353  0.8428  0.8428  0.8301  0.5938
  0.5938  0.1937  0.1937  0.0156  0.0156  0.0002  0.1205  0.2084  0.3524  0.5080
  0.5080  0.5787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.53415515
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.43104992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15021351
  PAW double counting   =     10801.59878937   -10826.47409438
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.79996923
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35754470 eV

  energy without entropy =     -237.35754470  energy(sigma->0) =     -237.35754470


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




--------------------------------------- Iteration      1( 464)  ---------------------------------------


    POTLOK:  cpu time      1.9624: real time      1.9745
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.3113: real time     46.6833
 BZINTS: Fermi energy:   -5.476695;  120.000000 electrons
         Band energy:-0.159537E+04;  BLOECHL correction:   -0.012334
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.5525: real time      4.5836
    MIXING:  cpu time      0.2822: real time      0.2836
    --------------------------------------------
      LOOP:  cpu time     53.1224: real time     53.5391

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2300083E-03  (-0.7096353E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4914647 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.429867      0.000000     -0.676614 electrons x Angstroem
 Tr[quadrupol]     -1418.847905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176106 eV
 added-field ion interaction         16.265590 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90838E-01    rms(broyden)= 0.90838E-01
  rms(prec ) = 0.10943E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6653
  9.5760  5.1027  5.1027  3.8621  3.4731  3.4731  3.1534  2.7482  2.7482  2.0960
  2.0960  2.5319  2.2872  2.2872  0.9536  1.4846  1.4846  1.7273  1.7273  0.7845
  0.7845  0.9256  0.9256  1.2348  1.2348  0.9936  0.9936  0.3068  0.3068  0.0628
  0.0806  0.0806  0.0016  0.0283  0.7950  0.7950  0.4670  0.4670  0.2667  0.6023
  0.6023  0.5818  0.3726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.53401713
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.86494595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15201763
  PAW double counting   =     10801.57472073   -10826.45000439
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.36799065
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35777471 eV

  energy without entropy =     -237.35777471  energy(sigma->0) =     -237.35777471


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




--------------------------------------- Iteration      1( 465)  ---------------------------------------


    POTLOK:  cpu time      1.9668: real time      1.9821
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     39.9458: real time     40.2359
 BZINTS: Fermi energy:   -5.478610;  120.000000 electrons
         Band energy:-0.159558E+04;  BLOECHL correction:   -0.012637
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.4754: real time      4.5009
    MIXING:  cpu time      0.2960: real time      0.2974
    --------------------------------------------
      LOOP:  cpu time     46.6980: real time     47.0304

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1470888E-02  (-0.3656399E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4914752 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.430863      0.000000     -0.677085 electrons x Angstroem
 Tr[quadrupol]     -1418.768116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176351 eV
 added-field ion interaction         16.276912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90683E-01    rms(broyden)= 0.90683E-01
  rms(prec ) = 0.10929E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6443
  7.9829  5.4517  4.2353  3.7248  3.7248  3.6387  3.2129  2.8391  2.8391  2.3624
  2.3624  2.4187  2.3331  2.3331  1.1134  1.9219  1.9219  1.8352  0.9390  0.9390
  1.4995  0.8729  0.8729  1.2314  1.2314  0.2890  0.2890  0.0463  0.0463  0.0002
  0.1279  0.1279  1.0191  1.0191  0.3228  0.3228  0.7931  0.7931  0.6344  0.6344
  0.5087  0.5087  0.5814  0.4492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.54509315
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.66913968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15087004
  PAW double counting   =     10801.53896357   -10826.41426034
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.57518314
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35924559 eV

  energy without entropy =     -237.35924559  energy(sigma->0) =     -237.35924559


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




--------------------------------------- Iteration      1( 466)  ---------------------------------------


    POTLOK:  cpu time      1.9533: real time      1.9638
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     44.4908: real time     44.8146
 BZINTS: Fermi energy:   -5.471410;  120.000000 electrons
         Band energy:-0.159473E+04;  BLOECHL correction:   -0.011415
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4540: real time      4.4798
    MIXING:  cpu time      0.2818: real time      0.2832
    --------------------------------------------
      LOOP:  cpu time     51.1941: real time     51.5557

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6021512E-02  (-0.9170663E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4973878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.426098      0.000000     -0.674831 electrons x Angstroem
 Tr[quadrupol]     -1418.971505

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175179 eV
 added-field ion interaction         16.222717 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76453E-01    rms(broyden)= 0.76453E-01
  rms(prec ) = 0.87941E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6764
  7.2653  5.1040  5.1040  3.4838  3.4838  3.3670  3.3670  2.3944  2.3944  2.8507
  2.8507  2.8010  1.1211  1.7731  1.7731  1.9309  1.9309  1.5433  1.2857  1.2857
  0.9149  0.9149  0.2641  0.2641  0.8550  0.8550  0.9422  0.9422  0.0019  0.0019
  0.0417  0.1487  0.1487  0.6432  0.6432  0.5496  0.5496  0.4535  0.4535  0.3592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.49207078
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.45674431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15511710
  PAW double counting   =     10801.66588071   -10826.54112377
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.73283539
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35322408 eV

  energy without entropy =     -237.35322408  energy(sigma->0) =     -237.35322408


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




--------------------------------------- Iteration      1( 467)  ---------------------------------------


    POTLOK:  cpu time      1.9512: real time      1.9618
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     47.6036: real time     47.9571
 BZINTS: Fermi energy:   -5.474476;  120.000000 electrons
         Band energy:-0.159489E+04;  BLOECHL correction:   -0.011245
       DOS:  cpu time      0.0090: real time      0.0091
    CHARGE:  cpu time      4.4746: real time      4.5079
    MIXING:  cpu time      0.2660: real time      0.2685
    --------------------------------------------
      LOOP:  cpu time     54.3109: real time     54.7110

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3608352E-02  (-0.8816624E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4943544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.412462      0.000000     -0.668378 electrons x Angstroem
 Tr[quadrupol]     -1415.577154

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171845 eV
 added-field ion interaction         16.067599 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88449E-01    rms(broyden)= 0.88449E-01
  rms(prec ) = 0.10423E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7296
  7.3860  6.7773  6.2858  3.5536  3.5536  3.3358  3.3156  3.3156  2.8486  2.8486
  1.0473  2.3002  2.3002  1.7423  1.7423  1.9789  1.6873  1.6873  1.2321  1.2321
  0.8238  0.8238  0.9715  0.9715  0.9752  0.9752  0.5379  0.5379  0.1562  0.1562
  0.0022  0.0298  0.0055  0.0948  0.6647  0.6647  0.5489  0.5489  0.4488  0.4488
  0.3580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.34028714
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.14687919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15394792
  PAW double counting   =     10801.30126019   -10826.17589865
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.89396064
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35683243 eV

  energy without entropy =     -237.35683243  energy(sigma->0) =     -237.35683243


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




--------------------------------------- Iteration      1( 468)  ---------------------------------------


    POTLOK:  cpu time      1.9597: real time      1.9702
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.9039: real time     44.2215
 BZINTS: Fermi energy:   -5.490584;  120.000000 electrons
         Band energy:-0.159737E+04;  BLOECHL correction:   -0.015297
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4536: real time      4.4826
    MIXING:  cpu time      0.2769: real time      0.2791
    --------------------------------------------
      LOOP:  cpu time     50.6086: real time     50.9680

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.4410901E-02  (-0.1778350E-01)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4938906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.435150      0.000000     -0.679114 electrons x Angstroem
 Tr[quadrupol]     -1417.323538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177410 eV
 added-field ion interaction         16.325683 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98461E-01    rms(broyden)= 0.98461E-01
  rms(prec ) = 0.11327E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7166
  7.8347  7.3480  5.9246  3.6930  3.6930  3.2870  3.2870  3.2717  2.8163  2.8163
  2.2796  2.2796  1.6587  1.6587  0.9507  0.9507  1.8621  1.7352  1.7352  1.2944
  1.2944  0.8328  0.8328  0.8484  0.8484  0.2563  0.2563  0.1023  0.1023  0.0052
  0.0052  0.0561  1.0281  0.4321  0.4321  0.3912  0.5244  0.5244  0.6676  0.6676
  0.8069  0.8069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.59280643
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.91698019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14524748
  PAW double counting   =     10801.30632341   -10826.18118416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.37186710
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36124334 eV

  energy without entropy =     -237.36124334  energy(sigma->0) =     -237.36124334


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




--------------------------------------- Iteration      1( 469)  ---------------------------------------


    POTLOK:  cpu time      1.9771: real time      1.9900
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.8518: real time     50.2424
 BZINTS: Fermi energy:   -5.477842;  120.000000 electrons
         Band energy:-0.159631E+04;  BLOECHL correction:   -0.014553
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4549: real time      4.4918
    MIXING:  cpu time      0.2863: real time      0.2882
    --------------------------------------------
      LOOP:  cpu time     56.5843: real time     57.0268

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2657821E-01  (-0.6631225E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4819112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456454      0.000000     -0.689195 electrons x Angstroem
 Tr[quadrupol]     -1419.548745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182716 eV
 added-field ion interaction         16.568034 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17661E+00    rms(broyden)= 0.17661E+00
  rms(prec ) = 0.20421E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7143
  8.1247  7.1357  6.4132  3.7217  3.7217  3.3153  3.1836  3.1836  2.8051  2.8051
  1.8669  1.8669  2.2736  2.2736  1.1473  1.1473  2.1424  1.6562  1.3066  1.3066
  0.7198  0.7198  1.1742  1.1742  0.9369  0.9369  0.9911  0.1736  0.8297  0.7173
  0.7173  0.6101  0.6101  0.4550  0.4550  0.0430  0.1243  0.1243  0.0018  0.0585
  0.0585  0.3437  0.3437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82985042
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.25171691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14922106
  PAW double counting   =     10801.15943550   -10826.03355222
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.30547019
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38782154 eV

  energy without entropy =     -237.38782154  energy(sigma->0) =     -237.38782154


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




--------------------------------------- Iteration      1( 470)  ---------------------------------------


    POTLOK:  cpu time      1.9822: real time      1.9924
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.6746: real time     50.0824
 BZINTS: Fermi energy:   -5.476575;  120.000000 electrons
         Band energy:-0.159607E+04;  BLOECHL correction:   -0.015026
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4631: real time      4.4889
    MIXING:  cpu time      0.2975: real time      0.2992
    --------------------------------------------
      LOOP:  cpu time     56.4318: real time     56.8775

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1291256E-02  (-0.9231193E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4816668 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.458140      0.000000     -0.689993 electrons x Angstroem
 Tr[quadrupol]     -1419.985253

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183139 eV
 added-field ion interaction         16.587213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17727E+00    rms(broyden)= 0.17727E+00
  rms(prec ) = 0.20494E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7016
  8.0500  6.9935  6.6211  2.5138  2.5138  3.6153  3.6153  3.3322  3.2190  3.2190
  0.8631  2.1421  2.1421  2.2495  2.2495  2.1162  0.9778  0.9778  1.7873  1.4026
  1.4026  0.9687  0.9687  0.1457  0.6621  0.6621  0.0925  0.0925  0.0002  0.0157
  0.0538  1.1677  1.1677  0.4331  0.4331  0.3937  0.4775  0.4775  0.6046  0.6046
  0.7887  0.7887  0.8921  0.9743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.84860659
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.50987417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15033991
  PAW double counting   =     10801.18594065   -10826.06002187
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.06851471
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38911280 eV

  energy without entropy =     -237.38911280  energy(sigma->0) =     -237.38911280


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




--------------------------------------- Iteration      1( 471)  ---------------------------------------


    POTLOK:  cpu time      1.9810: real time      1.9917
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     42.6301: real time     42.9487
 BZINTS: Fermi energy:   -5.476243;  120.000000 electrons
         Band energy:-0.159613E+04;  BLOECHL correction:   -0.014702
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4813: real time      4.5075
    MIXING:  cpu time      0.2725: real time      0.2739
    --------------------------------------------
      LOOP:  cpu time     49.3790: real time     49.7360

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.4173893E-04  (-0.6486249E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4817228 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.456369      0.000000     -0.689155 electrons x Angstroem
 Tr[quadrupol]     -1419.774680

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182695 eV
 added-field ion interaction         16.567065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17871E+00    rms(broyden)= 0.17871E+00
  rms(prec ) = 0.20645E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7446
  9.4434  7.1067  5.0835  3.8131  3.8131  3.4256  3.4256  1.0873  1.0870  1.0870
  2.8223  2.1082  2.1082  2.2828  2.2828  2.2660  1.6508  1.6508  1.3827  1.3827
  1.3646  0.8224  0.8224  0.0036  0.0036  0.0328  0.2004  0.2004  0.1387  0.8173
  0.8173  0.8128  0.8128  0.4651  0.4651  0.6148  0.6148  0.7507  0.4115  0.3031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.82890317
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.42932014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15043807
  PAW double counting   =     10801.19421468   -10826.06830274
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.12941490
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38907106 eV

  energy without entropy =     -237.38907106  energy(sigma->0) =     -237.38907106


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




--------------------------------------- Iteration      1( 472)  ---------------------------------------


    POTLOK:  cpu time      1.9729: real time      1.9836
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.2034: real time     44.5310
 BZINTS: Fermi energy:   -5.472232;  120.000000 electrons
         Band energy:-0.159628E+04;  BLOECHL correction:   -0.014115
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4628: real time      4.4909
    MIXING:  cpu time      0.2677: real time      0.2694
    --------------------------------------------
      LOOP:  cpu time     50.9204: real time     51.2887

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.2976996E-04  (-0.1170226E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4816157 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.449889      0.000000     -0.686088 electrons x Angstroem
 Tr[quadrupol]     -1419.016195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181072 eV
 added-field ion interaction         16.493350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18754E+00    rms(broyden)= 0.18754E+00
  rms(prec ) = 0.21592E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7553
  9.0640  7.2642  5.0340  3.7196  3.7196  3.6386  3.3285  1.3791  1.4086  1.4086
  2.3714  2.3714  2.8413  2.2119  2.2119  2.2654  1.7436  1.7436  1.2505  1.2505
  1.3677  1.0184  1.0184  0.8254  0.8254  0.0022  0.0022  0.0348  0.1926  0.1926
  0.5408  0.5408  0.3264  0.3264  0.7931  0.7931  0.7092  0.7092  0.7581  0.4102
  0.3541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.75681087
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.20294700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15142767
  PAW double counting   =     10801.25320573   -10826.12753664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.28441273
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38904129 eV

  energy without entropy =     -237.38904129  energy(sigma->0) =     -237.38904129


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




--------------------------------------- Iteration      1( 473)  ---------------------------------------


    POTLOK:  cpu time      1.9671: real time      1.9773
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     47.8549: real time     48.2349
 BZINTS: Fermi energy:   -5.467335;  120.000000 electrons
         Band energy:-0.159569E+04;  BLOECHL correction:   -0.014571
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4752: real time      4.5023
    MIXING:  cpu time      0.2750: real time      0.2767
    --------------------------------------------
      LOOP:  cpu time     54.5864: real time     55.0055

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.3012722E-02  (-0.2918499E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4823163 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.444428      0.000000     -0.683504 electrons x Angstroem
 Tr[quadrupol]     -1418.847460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179711 eV
 added-field ion interaction         16.431230 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18293E+00    rms(broyden)= 0.18293E+00
  rms(prec ) = 0.21051E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7307
  9.0736  7.6474  4.8999  4.0933  3.6433  3.6433  2.6520  2.6520  3.2351  2.8449
  1.3663  1.3663  2.2723  2.1746  2.1746  0.7312  0.7312  1.7359  1.7359  1.3578
  1.3578  1.4377  0.9571  0.9571  0.6722  0.6722  0.5774  0.5774  0.0186  0.0186
  0.0012  0.3682  0.3682  0.1215  0.2031  0.2031  0.7807  0.7807  0.6899  0.6899
  0.7580  0.4458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.69605217
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.74020457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15372535
  PAW double counting   =     10801.45463530   -10826.32908376
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.68556386
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38602857 eV

  energy without entropy =     -237.38602857  energy(sigma->0) =     -237.38602857


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




--------------------------------------- Iteration      1( 474)  ---------------------------------------


    POTLOK:  cpu time      1.9746: real time      1.9856
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     46.0054: real time     46.3642
 BZINTS: Fermi energy:   -5.467971;  120.000000 electrons
         Band energy:-0.159558E+04;  BLOECHL correction:   -0.014658
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4551: real time      4.4858
    MIXING:  cpu time      0.2879: real time      0.2903
    --------------------------------------------
      LOOP:  cpu time     52.7373: real time     53.1403

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1439135E-02  (-0.7584941E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4868167 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.439630      0.000000     -0.681234 electrons x Angstroem
 Tr[quadrupol]     -1418.497449

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.178519 eV
 added-field ion interaction         16.376645 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15175E+00    rms(broyden)= 0.15175E+00
  rms(prec ) = 0.17357E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7887
  9.7688  7.9753  4.7588  4.7588  3.9062  3.4413  3.4413  2.5227  2.5227  2.9087
  1.8040  1.8040  2.5451  2.3899  2.0623  1.9187  1.9187  0.7283  0.7283  1.4497
  1.2070  1.2070  0.8180  0.8180  1.0546  1.0546  0.0338  0.0028  0.0028  0.1955
  0.1955  0.1165  0.6905  0.6905  0.4034  0.4034  0.8165  0.8165  0.6920  0.6920
  0.7249  0.4955  0.4286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.64265930
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.78866639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15369768
  PAW double counting   =     10801.59139767   -10826.46599525
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.58209324
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38458943 eV

  energy without entropy =     -237.38458943  energy(sigma->0) =     -237.38458943


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




--------------------------------------- Iteration      1( 475)  ---------------------------------------


    POTLOK:  cpu time      1.9703: real time      1.9807
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.2727: real time     46.6162
 BZINTS: Fermi energy:   -5.476179;  120.000000 electrons
         Band energy:-0.159636E+04;  BLOECHL correction:   -0.014274
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4652: real time      4.4955
    MIXING:  cpu time      0.2957: real time      0.2974
    --------------------------------------------
      LOOP:  cpu time     53.0180: real time     53.4039

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.2153308E-02  (-0.1278982E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4881768 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.434531      0.000000     -0.678821 electrons x Angstroem
 Tr[quadrupol]     -1417.292590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177257 eV
 added-field ion interaction         16.318638 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13917E+00    rms(broyden)= 0.13917E+00
  rms(prec ) = 0.15983E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8286
  9.9778  9.3115  4.5440  4.5440  4.0036  3.2952  3.2952  3.4401  3.4401  1.9328
  1.9328  2.9217  2.5191  2.5191  0.7564  0.7564  1.9695  1.7829  1.7829  1.5093
  1.5093  1.1541  0.6932  0.6932  0.0161  0.0161  0.0006  0.1889  0.1889  0.1373
  0.7956  0.7956  0.7217  0.7217  0.3979  0.3979  0.8954  0.8954  0.8295  0.8295
  0.6521  0.6521  0.6113  0.4317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.58591456
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.94782113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15333497
  PAW double counting   =     10801.60920980   -10826.48365399
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.36383114
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.38243613 eV

  energy without entropy =     -237.38243613  energy(sigma->0) =     -237.38243613


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




--------------------------------------- Iteration      1( 476)  ---------------------------------------


    POTLOK:  cpu time      1.9576: real time      1.9697
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     49.1359: real time     49.5419
 BZINTS: Fermi energy:   -5.479433;  120.000000 electrons
         Band energy:-0.159643E+04;  BLOECHL correction:   -0.013921
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4470: real time      4.4872
    MIXING:  cpu time      0.2818: real time      0.2836
    --------------------------------------------
      LOOP:  cpu time     55.8383: real time     56.2984

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.7436303E-02  (-0.3463770E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4904258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.427550      0.000000     -0.675518 electrons x Angstroem
 Tr[quadrupol]     -1416.737385

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175536 eV
 added-field ion interaction         16.239235 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11906E+00    rms(broyden)= 0.11906E+00
  rms(prec ) = 0.13782E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8614
  9.2846  9.2846  4.5698  4.5698  3.8754  3.6166  3.6166  2.5873  2.5873  3.0992
  1.7869  1.7869  2.5829  2.0615  2.0615  1.2851  1.2851  1.5386  1.5386  1.1571
  0.9713  0.9713  1.0321  0.7535  0.7535  0.6290  0.6290  0.3960  0.3960  0.0935
  0.0747  0.0747  0.0031  0.0031  0.2860  0.4274  0.4274  0.8235  0.7469  0.7884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.50823179
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.80009818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15473239
  PAW double counting   =     10801.66168267   -10826.53612811
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.42783118
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37499982 eV

  energy without entropy =     -237.37499982  energy(sigma->0) =     -237.37499982


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




--------------------------------------- Iteration      1( 477)  ---------------------------------------


    POTLOK:  cpu time      1.9500: real time      1.9753
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     45.6361: real time     46.0043
 BZINTS: Fermi energy:   -5.464632;  120.000000 electrons
         Band energy:-0.159476E+04;  BLOECHL correction:   -0.013352
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4640: real time      4.4914
    MIXING:  cpu time      0.2663: real time      0.2675
    --------------------------------------------
      LOOP:  cpu time     52.3314: real time     52.7536

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.8896229E-02  (-0.9679940E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4921628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.417544      0.000000     -0.670783 electrons x Angstroem
 Tr[quadrupol]     -1416.635011

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173083 eV
 added-field ion interaction         16.125405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11148E+00    rms(broyden)= 0.11148E+00
  rms(prec ) = 0.12841E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8435
  9.2102  9.2102  4.4724  4.4724  3.8820  3.6913  3.6913  2.8875  2.8875  2.9748
  2.5982  1.4407  1.4407  2.1690  2.1690  1.6108  1.6108  1.4931  1.4931  1.1923
  0.9504  0.9504  0.5687  0.5687  0.0584  0.0031  0.0031  0.0762  0.0762  1.0279
  0.1866  0.4400  0.4400  0.7583  0.7583  0.6149  0.6149  0.5115  0.7626  0.7626
  0.8539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.39685419
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.35359903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16085576
  PAW double counting   =     10801.80117048   -10826.67571943
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.76007637
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36610360 eV

  energy without entropy =     -237.36610360  energy(sigma->0) =     -237.36610360


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




--------------------------------------- Iteration      1( 478)  ---------------------------------------


    POTLOK:  cpu time      1.9499: real time      1.9614
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     48.0669: real time     48.4379
 BZINTS: Fermi energy:   -5.466154;  120.000000 electrons
         Band energy:-0.159500E+04;  BLOECHL correction:   -0.014030
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4667: real time      4.4924
    MIXING:  cpu time      0.2786: real time      0.2800
    --------------------------------------------
      LOOP:  cpu time     54.7764: real time     55.1860

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4147267E-02  (-0.2585222E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4909894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.417332      0.000000     -0.670682 electrons x Angstroem
 Tr[quadrupol]     -1416.289844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173032 eV
 added-field ion interaction         16.122993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11518E+00    rms(broyden)= 0.11518E+00
  rms(prec ) = 0.13330E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8628
 10.1561  7.0859  5.6751  4.6617  4.6617  3.8488  3.8488  2.8307  2.8307  3.1059
  3.0168  0.8801  2.2000  2.2000  2.1366  1.1132  1.1132  1.5333  1.5333  1.3131
  1.3131  0.6508  0.6508  0.0029  0.0029  0.1162  0.1162  0.0624  0.0790  0.9310
  0.9310  0.9845  0.9845  0.6963  0.6963  0.4637  0.4637  0.4626  0.6451  0.6451
  0.8316  0.7638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.39449399
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.10996496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15979276
  PAW double counting   =     10801.74643617   -10826.62077168
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.00464795
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37025086 eV

  energy without entropy =     -237.37025086  energy(sigma->0) =     -237.37025086


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




--------------------------------------- Iteration      1( 479)  ---------------------------------------


    POTLOK:  cpu time      1.9492: real time      1.9602
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     40.5374: real time     40.8289
 BZINTS: Fermi energy:   -5.466174;  120.000000 electrons
         Band energy:-0.159494E+04;  BLOECHL correction:   -0.014096
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4745: real time      4.5037
    MIXING:  cpu time      0.2889: real time      0.2906
    --------------------------------------------
      LOOP:  cpu time     47.2647: real time     47.5981

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.1738445E-02  (-0.2159786E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4912267 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.415861      0.000000     -0.669986 electrons x Angstroem
 Tr[quadrupol]     -1416.218535

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172673 eV
 added-field ion interaction         16.106261 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11295E+00    rms(broyden)= 0.11295E+00
  rms(prec ) = 0.13086E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8326
  9.0795  9.0795  4.7418  4.3966  4.3966  3.9297  3.9297  3.0779  3.0779  3.0628
  3.0628  0.8639  1.2042  1.2042  2.3326  2.0132  2.0132  1.4503  1.4503  1.5061
  1.5061  0.6519  0.6519  0.9249  0.9249  1.0017  1.0017  0.6649  0.6649  0.8291
  0.7529  0.6224  0.6224  0.4929  0.4929  0.4165  0.3223  0.1393  0.1393  0.0508
  0.0508  0.0031  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.37812093
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.15950330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15984169
  PAW double counting   =     10801.74736089   -10826.62169017
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.93705327
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36851242 eV

  energy without entropy =     -237.36851242  energy(sigma->0) =     -237.36851242


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




--------------------------------------- Iteration      1( 480)  ---------------------------------------


    POTLOK:  cpu time      1.9525: real time      1.9646
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.1660: real time     41.4697
 BZINTS: Fermi energy:   -5.468669;  120.000000 electrons
         Band energy:-0.159527E+04;  BLOECHL correction:   -0.013972
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4592: real time      4.4859
    MIXING:  cpu time      0.2909: real time      0.2930
    --------------------------------------------
      LOOP:  cpu time     47.8830: real time     48.2277

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2836138E-02  (-0.9330270E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4909215 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419249      0.000000     -0.671589 electrons x Angstroem
 Tr[quadrupol]     -1416.349704

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173500 eV
 added-field ion interaction         16.144798 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11507E+00    rms(broyden)= 0.11507E+00
  rms(prec ) = 0.13329E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8177
  9.1127  9.1127  4.3432  4.3432  4.1753  3.9934  3.9934  3.1150  3.1150  3.0927
  3.0927  1.4217  2.3324  2.0321  2.0321  1.2425  1.2425  0.6399  1.4850  1.4850
  1.4394  1.4394  0.6426  0.6426  0.9257  0.9257  0.9893  0.9893  0.6974  0.6974
  0.0036  0.0036  0.0630  0.0773  0.1331  0.1331  0.8344  0.7557  0.6550  0.6550
  0.4732  0.4732  0.4633  0.4633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41583059
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.87049299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15829942
  PAW double counting   =     10801.73648255   -10826.61084784
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.26503109
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37134856 eV

  energy without entropy =     -237.37134856  energy(sigma->0) =     -237.37134856


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




--------------------------------------- Iteration      1( 481)  ---------------------------------------


    POTLOK:  cpu time      1.9529: real time      1.9653
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.0365: real time     45.3700
 BZINTS: Fermi energy:   -5.473074;  120.000000 electrons
         Band energy:-0.159576E+04;  BLOECHL correction:   -0.013927
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4584: real time      4.4893
    MIXING:  cpu time      0.2788: real time      0.2804
    --------------------------------------------
      LOOP:  cpu time     51.7409: real time     52.1194

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2357614E-02  (-0.4804809E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4906264 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422093      0.000000     -0.672935 electrons x Angstroem
 Tr[quadrupol]     -1416.324225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174196 eV
 added-field ion interaction         16.177155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11690E+00    rms(broyden)= 0.11690E+00
  rms(prec ) = 0.13545E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8969
  9.8165  9.8165  4.5477  4.5477  3.8965  3.8310  3.8310  1.9021  3.3247  2.7047
  2.7047  2.7044  2.3009  1.7117  1.7117  1.9297  1.2018  1.2018  1.3933  1.2980
  0.7271  0.7271  0.1112  0.0582  0.0321  0.0321  0.0005  0.2294  0.2294  0.3630
  0.3630  0.7103  0.7103  1.0226  0.8015  0.8015  0.8210  0.5218  0.6183  0.6183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44749113
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.40378256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15598896
  PAW double counting   =     10801.70555481   -10826.57990630
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.76346301
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37370617 eV

  energy without entropy =     -237.37370617  energy(sigma->0) =     -237.37370617


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




--------------------------------------- Iteration      1( 482)  ---------------------------------------


    POTLOK:  cpu time      1.9465: real time      1.9577
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     44.2828: real time     44.6245
 BZINTS: Fermi energy:   -5.473287;  120.000000 electrons
         Band energy:-0.159573E+04;  BLOECHL correction:   -0.013988
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      4.4528: real time      4.4861
    MIXING:  cpu time      0.2668: real time      0.2690
    --------------------------------------------
      LOOP:  cpu time     50.9629: real time     51.3513

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.9646382E-02  (-0.3642328E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4926664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411541      0.000000     -0.667942 electrons x Angstroem
 Tr[quadrupol]     -1415.364445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171621 eV
 added-field ion interaction         16.057120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10755E+00    rms(broyden)= 0.10755E+00
  rms(prec ) = 0.12382E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9123
  9.9021  9.9021  4.3224  4.1126  4.1126  3.9339  3.9339  1.9439  3.4049  2.5704
  2.5704  2.6591  2.3463  1.8179  1.8179  1.4498  1.4498  1.8123  1.4572  1.4572
  1.4193  0.8493  0.8493  0.9234  0.9234  0.7775  0.7775  0.2616  0.2616  0.0175
  0.0175  0.0004  0.0943  0.1541  0.4021  0.4021  0.8268  0.5455  0.5455  0.6903
  0.6903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33003203
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.31743738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15937043
  PAW double counting   =     10801.86508145   -10826.73955703
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.72596008
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36405979 eV

  energy without entropy =     -237.36405979  energy(sigma->0) =     -237.36405979


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




--------------------------------------- Iteration      1( 483)  ---------------------------------------


    POTLOK:  cpu time      1.9474: real time      1.9598
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     46.7987: real time     47.1443
 BZINTS: Fermi energy:   -5.476771;  120.000000 electrons
         Band energy:-0.159607E+04;  BLOECHL correction:   -0.014318
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.4594: real time      4.4866
    MIXING:  cpu time      0.2762: real time      0.2786
    --------------------------------------------
      LOOP:  cpu time     53.4958: real time     53.8835

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.6327094E-02  (-0.1582896E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4908441 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418315      0.000000     -0.671147 electrons x Angstroem
 Tr[quadrupol]     -1415.609979

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173272 eV
 added-field ion interaction         16.134172 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11594E+00    rms(broyden)= 0.11594E+00
  rms(prec ) = 0.13416E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9110
 10.1445 10.1445  3.9638  3.9638  4.2171  3.9855  3.9855  1.9451  2.7707  2.7707
  3.1947  2.9026  2.5412  1.6460  1.6460  1.8890  1.8890  1.8540  1.3365  1.3365
  1.4191  0.8195  0.8195  1.0043  1.0043  0.8741  0.8741  0.6648  0.6648  0.2173
  0.2173  0.0180  0.0180  0.0003  0.0872  0.1399  0.3715  0.3715  0.8124  0.4994
  0.6385  0.6001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.40543316
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.05509042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15571942
  PAW double counting   =     10801.76532624   -10826.63969551
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.06649056
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37038688 eV

  energy without entropy =     -237.37038688  energy(sigma->0) =     -237.37038688


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




--------------------------------------- Iteration      1( 484)  ---------------------------------------


    POTLOK:  cpu time      1.9495: real time      1.9604
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     46.2066: real time     46.5528
 BZINTS: Fermi energy:   -5.478128;  120.000000 electrons
         Band energy:-0.159585E+04;  BLOECHL correction:   -0.014090
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4514: real time      4.4865
    MIXING:  cpu time      0.2880: real time      0.2895
    --------------------------------------------
      LOOP:  cpu time     52.9102: real time     53.3038

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.1878538E-02  (-0.2419494E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4913058 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422091      0.000000     -0.672934 electrons x Angstroem
 Tr[quadrupol]     -1415.868546

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174196 eV
 added-field ion interaction         16.177125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11916E+00    rms(broyden)= 0.11916E+00
  rms(prec ) = 0.13685E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9125
 10.5438  9.4969  2.1309  4.6387  3.9547  3.9547  3.9595  3.9595  2.7797  2.7797
  3.0335  3.0335  2.5978  2.2552  2.2552  1.8254  1.8254  1.8637  1.1307  1.1307
  1.2995  1.2995  0.2856  0.2856  0.8187  0.8187  0.0148  0.0148  0.0003  0.0933
  0.1091  0.3968  0.3968  0.8853  0.8853  0.6271  0.6271  0.9021  0.9021  0.5201
  0.5201  0.7228  0.6620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44746220
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.31958184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15525655
  PAW double counting   =     10801.63921963   -10826.51339733
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.84563543
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37226542 eV

  energy without entropy =     -237.37226542  energy(sigma->0) =     -237.37226542


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




--------------------------------------- Iteration      1( 485)  ---------------------------------------


    POTLOK:  cpu time      1.9503: real time      1.9605
    SETDIJ:  cpu time      0.0074: real time      0.0074
     EDDAV:  cpu time     45.0127: real time     45.3466
 BZINTS: Fermi energy:   -5.477914;  120.000000 electrons
         Band energy:-0.159578E+04;  BLOECHL correction:   -0.014053
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4619: real time      4.4878
    MIXING:  cpu time      0.2962: real time      0.2984
    --------------------------------------------
      LOOP:  cpu time     51.7373: real time     52.1095

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3601612E-03  (-0.9192194E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4912945 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422545      0.000000     -0.673149 electrons x Angstroem
 Tr[quadrupol]     -1415.966370

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174307 eV
 added-field ion interaction         16.182294 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11915E+00    rms(broyden)= 0.11915E+00
  rms(prec ) = 0.13684E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8702
 10.5492  9.1725  4.6382  2.1905  3.9137  3.9137  3.9242  3.9242  2.7943  2.7943
  2.9687  2.9687  2.4014  2.4014  2.5282  1.8805  1.8805  1.8698  0.2726  1.3332
  1.3332  1.1121  1.1121  0.8161  0.8161  0.2922  0.2922  0.0270  0.0056  0.0056
  0.0726  0.1419  0.4010  0.4010  0.8567  0.8567  0.8981  0.8981  0.5933  0.5933
  0.5455  0.5455  0.6763  0.6763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45252003
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.39223275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15520022
  PAW double counting   =     10801.63090623   -10826.50507592
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.77835419
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37262558 eV

  energy without entropy =     -237.37262558  energy(sigma->0) =     -237.37262558


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




--------------------------------------- Iteration      1( 486)  ---------------------------------------


    POTLOK:  cpu time      1.9474: real time      1.9610
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     34.4654: real time     34.7224
 BZINTS: Fermi energy:   -5.478863;  120.000000 electrons
         Band energy:-0.159589E+04;  BLOECHL correction:   -0.014057
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4550: real time      4.4799
    MIXING:  cpu time      0.2726: real time      0.2739
    --------------------------------------------
      LOOP:  cpu time     41.1547: real time     41.4516

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.3134264E-06  (-0.4432534E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4913695 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422678      0.000000     -0.673212 electrons x Angstroem
 Tr[quadrupol]     -1416.060369

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174340 eV
 added-field ion interaction         16.183810 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11868E+00    rms(broyden)= 0.11868E+00
  rms(prec ) = 0.13632E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8282
 10.3364  6.5863  3.9071  4.8632  4.8632  3.1141  3.1141  3.2575  2.8637  2.8637
  1.9322  1.9322  1.9889  1.9889  1.9223  1.9223  1.7234  1.7234  0.5072  1.0275
  1.0275  0.6601  0.6601  0.0247  0.0365  0.0365  0.0007  0.1565  0.1565  0.3718
  0.3718  0.5546  0.5546  0.8028  0.8028  1.0202  1.0202  0.7970  0.7970  0.8373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45400325
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.27968919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15451108
  PAW double counting   =     10801.64745043   -10826.52167643
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.89163584
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37262589 eV

  energy without entropy =     -237.37262589  energy(sigma->0) =     -237.37262589


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




--------------------------------------- Iteration      1( 487)  ---------------------------------------


    POTLOK:  cpu time      1.9330: real time      1.9433
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     46.7890: real time     47.1473
 BZINTS: Fermi energy:   -5.472380;  120.000000 electrons
         Band energy:-0.159501E+04;  BLOECHL correction:   -0.012716
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.7560: real time      4.8248
    MIXING:  cpu time      0.2698: real time      0.2774
    --------------------------------------------
      LOOP:  cpu time     53.7617: real time     54.2067

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1333376E-01  (-0.7438605E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4940976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.410276      0.000000     -0.667343 electrons x Angstroem
 Tr[quadrupol]     -1415.304725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171313 eV
 added-field ion interaction         16.042728 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95027E-01    rms(broyden)= 0.95027E-01
  rms(prec ) = 0.11046E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8408
 10.4503  7.4710  3.4889  4.7795  3.9657  3.9657  3.3187  3.3187  3.1792  2.4950
  2.4950  2.7860  1.7240  1.7240  1.9957  1.9957  0.5840  1.6065  1.6065  1.0186
  1.0186  1.1698  1.1698  0.6570  0.6570  0.0241  0.0011  0.0235  0.0235  0.2167
  0.2167  0.3211  0.3985  0.3985  0.7887  0.7887  0.8840  0.6079  0.6079  0.7655
  0.7655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.31594753
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.01424436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16083367
  PAW double counting   =     10801.80647671   -10826.68062740
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.01208909
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35929213 eV

  energy without entropy =     -237.35929213  energy(sigma->0) =     -237.35929213


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




--------------------------------------- Iteration      1( 488)  ---------------------------------------


    POTLOK:  cpu time      1.9352: real time      1.9617
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     45.3098: real time     45.6832
 BZINTS: Fermi energy:   -5.471027;  120.000000 electrons
         Band energy:-0.159494E+04;  BLOECHL correction:   -0.013095
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4705: real time      4.4969
    MIXING:  cpu time      0.2759: real time      0.2772
    --------------------------------------------
      LOOP:  cpu time     52.0062: real time     52.4337

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2918857E-03  (-0.4430533E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4938770 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.409443      0.000000     -0.666949 electrons x Angstroem
 Tr[quadrupol]     -1415.155317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171111 eV
 added-field ion interaction         16.033250 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97028E-01    rms(broyden)= 0.97028E-01
  rms(prec ) = 0.11257E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8468
  9.8442  8.4350  3.1977  4.4942  4.1349  4.1349  3.6887  2.8510  2.8510  2.9440
  2.9440  2.6683  1.7836  1.7836  1.9068  1.9068  0.7718  1.7688  1.7688  1.6444
  1.1560  1.1560  0.9930  0.9930  0.0245  0.0034  0.0034  0.0687  0.3479  0.3479
  0.5859  0.5859  0.1816  0.3028  0.4752  0.4752  0.5476  0.8734  0.7881  0.7881
  0.6510  0.6960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.30667205
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.08001738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16164343
  PAW double counting   =     10801.80762744   -10826.68178379
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1594.93755280
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35900025 eV

  energy without entropy =     -237.35900025  energy(sigma->0) =     -237.35900025


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




--------------------------------------- Iteration      1( 489)  ---------------------------------------


    POTLOK:  cpu time      1.9381: real time      1.9485
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.3820: real time     44.7009
 BZINTS: Fermi energy:   -5.474451;  120.000000 electrons
         Band energy:-0.159540E+04;  BLOECHL correction:   -0.013953
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4698: real time      4.4956
    MIXING:  cpu time      0.2855: real time      0.2869
    --------------------------------------------
      LOOP:  cpu time     51.0897: real time     51.4462

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1404996E-01  (-0.4083295E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4909288 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422902      0.000000     -0.673318 electrons x Angstroem
 Tr[quadrupol]     -1415.658973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174394 eV
 added-field ion interaction         16.186355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12273E+00    rms(broyden)= 0.12273E+00
  rms(prec ) = 0.14078E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8674
  9.9515  8.3707  3.3339  4.4583  4.4583  4.6410  3.2673  3.2673  3.2920  3.2920
  3.0939  2.6657  1.7914  1.7914  0.8142  1.8172  1.8172  1.8974  1.8974  1.2464
  1.2464  1.4165  0.9991  0.9991  0.5078  0.5078  0.6793  0.6793  0.8841  0.7985
  0.7985  0.6971  0.6087  0.6087  0.4613  0.4613  0.0235  0.0060  0.0017  0.0712
  0.1838  0.1838  0.3104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45649298
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.78181092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15914380
  PAW double counting   =     10801.82282999   -10826.69673003
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.39738683
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37305021 eV

  energy without entropy =     -237.37305021  energy(sigma->0) =     -237.37305021


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




--------------------------------------- Iteration      1( 490)  ---------------------------------------


    POTLOK:  cpu time      1.9508: real time      1.9612
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     46.4806: real time     46.8433
 BZINTS: Fermi energy:   -5.474027;  120.000000 electrons
         Band energy:-0.159516E+04;  BLOECHL correction:   -0.013774
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4575: real time      4.4830
    MIXING:  cpu time      0.2959: real time      0.2974
    --------------------------------------------
      LOOP:  cpu time     53.1991: real time     53.5993

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1620144E-03  (-0.2819509E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4913046 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423760      0.000000     -0.673724 electrons x Angstroem
 Tr[quadrupol]     -1415.973158

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174605 eV
 added-field ion interaction         16.196118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12022E+00    rms(broyden)= 0.12022E+00
  rms(prec ) = 0.13787E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8722
  9.9506  8.3806  3.4284  4.7692  4.7692  4.7339  4.0998  3.0493  3.0493  2.9788
  2.8448  2.8448  2.1130  2.1130  0.7741  1.8631  1.8631  1.6406  1.6406  1.3042
  1.3042  1.5718  0.6715  0.6715  1.0130  1.0130  0.6668  0.6668  0.0226  0.0020
  0.0020  0.0554  0.1865  0.1865  0.8915  0.7994  0.7994  0.6683  0.6683  0.6717
  0.4875  0.4875  0.3610  0.2970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46604606
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81119.02800361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15961947
  PAW double counting   =     10801.87207060   -10826.74594621
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.16140934
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37321222 eV

  energy without entropy =     -237.37321222  energy(sigma->0) =     -237.37321222


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




--------------------------------------- Iteration      1( 491)  ---------------------------------------


    POTLOK:  cpu time      1.9441: real time      1.9550
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     43.4875: real time     43.7980
 BZINTS: Fermi energy:   -5.474124;  120.000000 electrons
         Band energy:-0.159521E+04;  BLOECHL correction:   -0.013806
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4740: real time      4.5024
    MIXING:  cpu time      0.2759: real time      0.2781
    --------------------------------------------
      LOOP:  cpu time     50.1962: real time     50.5482

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.2267504E-04  (-0.1644737E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4912539 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423630      0.000000     -0.673662 electrons x Angstroem
 Tr[quadrupol]     -1415.918284

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174573 eV
 added-field ion interaction         16.194635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12064E+00    rms(broyden)= 0.12064E+00
  rms(prec ) = 0.13834E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7884
  9.0382  9.0382  2.7874  4.8993  4.2633  4.0169  4.0169  2.3734  2.3734  2.7370
  2.5420  2.0084  2.0084  1.8971  1.9080  1.9080  0.4606  0.4606  1.2964  1.2964
  0.4223  0.4223  0.8118  0.8118  1.0160  0.9690  0.9690  0.7969  0.7969  0.0365
  0.0365  0.0053  0.0863  0.1479  0.2097  0.2890  0.4561  0.4561  0.8333  0.6340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46459515
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.98139274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15952759
  PAW double counting   =     10801.86819858   -10826.74208363
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.20644531
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37318954 eV

  energy without entropy =     -237.37318954  energy(sigma->0) =     -237.37318954


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




--------------------------------------- Iteration      1( 492)  ---------------------------------------


    POTLOK:  cpu time      1.9466: real time      1.9655
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     44.0533: real time     44.3798
 BZINTS: Fermi energy:   -5.480190;  120.000000 electrons
         Band energy:-0.159589E+04;  BLOECHL correction:   -0.013817
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4547: real time      4.4859
    MIXING:  cpu time      0.2675: real time      0.2693
    --------------------------------------------
      LOOP:  cpu time     50.7361: real time     51.1144

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2365372E-02  (-0.2182552E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4917530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422878      0.000000     -0.673307 electrons x Angstroem
 Tr[quadrupol]     -1415.328539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174389 eV
 added-field ion interaction         16.186083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11697E+00    rms(broyden)= 0.11697E+00
  rms(prec ) = 0.13423E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8111
  9.2281  9.2281  4.9043  2.9324  4.1371  4.1371  4.1334  3.0118  2.4014  2.4014
  2.4772  2.4772  2.0234  2.0234  1.9754  1.8659  1.3713  1.3713  0.3424  0.3424
  0.4750  0.4750  1.1532  1.1532  0.7880  0.7880  0.8413  0.8413  0.9261  0.8604
  0.8604  0.0288  0.0288  0.0132  0.0841  0.1281  0.2063  0.3352  0.5586  0.4619
  0.4619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45622691
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.28561730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15965105
  PAW double counting   =     10801.99709350   -10826.87106304
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.89152609
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37082417 eV

  energy without entropy =     -237.37082417  energy(sigma->0) =     -237.37082417


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




--------------------------------------- Iteration      1( 493)  ---------------------------------------


    POTLOK:  cpu time      1.9508: real time      1.9611
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     41.9832: real time     42.3876
 BZINTS: Fermi energy:   -5.480542;  120.000000 electrons
         Band energy:-0.159591E+04;  BLOECHL correction:   -0.013787
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4733: real time      4.4995
    MIXING:  cpu time      0.2684: real time      0.2697
    --------------------------------------------
      LOOP:  cpu time     48.6899: real time     49.1323

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.5004829E-03  (-0.1073239E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4917599 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423501      0.000000     -0.673601 electrons x Angstroem
 Tr[quadrupol]     -1415.366844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174541 eV
 added-field ion interaction         16.193164 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11690E+00    rms(broyden)= 0.11690E+00
  rms(prec ) = 0.13413E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7908
  9.1579  9.1579  2.9753  4.6862  4.6862  4.0784  4.0784  3.1768  2.4395  2.4395
  2.4237  2.4237  1.8759  1.8759  2.1043  1.9707  1.3687  1.3687  0.2760  0.2760
  0.5263  0.5263  1.2679  0.0279  0.0033  0.0978  0.0978  0.0870  0.8709  0.8709
  1.0060  1.0060  0.8287  0.8287  0.2235  0.8056  0.8056  0.5243  0.5243  0.4579
  0.4579  0.5308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46315553
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81118.27510084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15941485
  PAW double counting   =     10802.00288995   -10826.87686562
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.90922933
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37132466 eV

  energy without entropy =     -237.37132466  energy(sigma->0) =     -237.37132466


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




--------------------------------------- Iteration      1( 494)  ---------------------------------------


    POTLOK:  cpu time      1.9455: real time      1.9649
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     42.8371: real time     43.1715
 BZINTS: Fermi energy:   -5.485765;  120.000000 electrons
         Band energy:-0.159658E+04;  BLOECHL correction:   -0.013816
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4561: real time      4.4866
    MIXING:  cpu time      0.2868: real time      0.2890
    --------------------------------------------
      LOOP:  cpu time     49.5396: real time     49.9263

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1000612E-02  (-0.3330016E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4915067 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425229      0.000000     -0.674419 electrons x Angstroem
 Tr[quadrupol]     -1414.856147

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174965 eV
 added-field ion interaction         16.212828 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11865E+00    rms(broyden)= 0.11865E+00
  rms(prec ) = 0.13614E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8235
  9.2934  9.2934  2.9683  4.8069  4.8069  4.3450  4.3450  2.4602  2.4602  3.1747
  2.1190  2.1190  2.3584  2.3584  2.3306  1.9658  1.3664  1.3664  0.3696  1.5152
  1.5152  0.1591  0.0276  0.0025  0.1071  0.1071  0.0831  0.3949  0.3949  0.9932
  0.9932  0.7354  0.7354  0.8381  0.8381  0.8690  0.8214  0.8214  0.2705  0.3430
  0.4876  0.4876  0.5644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48239540
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.62276162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15841949
  PAW double counting   =     10801.91563491   -10826.78962422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.58080002
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37232527 eV

  energy without entropy =     -237.37232527  energy(sigma->0) =     -237.37232527


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




--------------------------------------- Iteration      1( 495)  ---------------------------------------


    POTLOK:  cpu time      1.9552: real time      1.9682
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     42.8017: real time     43.1382
 BZINTS: Fermi energy:   -5.491638;  120.000000 electrons
         Band energy:-0.159717E+04;  BLOECHL correction:   -0.013723
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.5105: real time      4.5421
    MIXING:  cpu time      0.2930: real time      0.2952
    --------------------------------------------
      LOOP:  cpu time     49.5744: real time     49.9580

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.1144936E-02  (-0.7856418E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4926527 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.426393      0.000000     -0.674970 electrons x Angstroem
 Tr[quadrupol]     -1414.717044

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175251 eV
 added-field ion interaction         16.226067 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10969E+00    rms(broyden)= 0.10969E+00
  rms(prec ) = 0.12604E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8244
  9.6112  9.6112  3.0157  5.1932  4.3434  4.3434  4.5935  2.4813  2.4813  3.1574
  2.1493  2.1493  2.4185  2.3638  2.3638  1.9682  1.4067  1.4067  1.5222  1.5222
  0.3428  1.0103  1.0103  0.1020  0.0301  0.0035  0.1622  0.1622  0.0771  0.5565
  0.5565  0.7160  0.7160  0.3626  0.3626  0.2672  0.3073  0.5990  0.5990  0.8465
  0.8465  0.8233  0.8233  0.8869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.49534810
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.03966136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15705420
  PAW double counting   =     10801.92494732   -10826.79904668
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.17423271
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37118033 eV

  energy without entropy =     -237.37118033  energy(sigma->0) =     -237.37118033


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




--------------------------------------- Iteration      1( 496)  ---------------------------------------


    POTLOK:  cpu time      1.9552: real time      1.9675
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     40.1406: real time     40.4665
 BZINTS: Fermi energy:   -5.492001;  120.000000 electrons
         Band energy:-0.159722E+04;  BLOECHL correction:   -0.013717
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4602: real time      4.4902
    MIXING:  cpu time      0.2797: real time      0.2811
    --------------------------------------------
      LOOP:  cpu time     46.8500: real time     47.2196

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.5991108E-04  (-0.3876036E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4926996 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.426625      0.000000     -0.675080 electrons x Angstroem
 Tr[quadrupol]     -1414.708185

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175308 eV
 added-field ion interaction         16.228704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10926E+00    rms(broyden)= 0.10926E+00
  rms(prec ) = 0.12556E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8221
 10.0550  7.3270  5.0126  5.0126  4.0977  4.0977  2.6454  3.0371  3.0371  2.0539
  2.0539  2.2158  2.2158  2.0350  2.0350  1.3074  1.3074  0.5414  0.5414  1.4415
  1.4415  1.0284  1.0284  0.8159  0.8159  0.7991  0.7991  0.6697  0.6697  0.4064
  0.4064  0.0267  0.0001  0.0365  0.1335  0.1335  0.2498  0.3557  0.4782  0.5169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.49792844
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.99567256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15700298
  PAW double counting   =     10801.92402784   -10826.79812883
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.22080892
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.37124024 eV

  energy without entropy =     -237.37124024  energy(sigma->0) =     -237.37124024


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




--------------------------------------- Iteration      1( 497)  ---------------------------------------


    POTLOK:  cpu time      1.9538: real time      1.9641
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.6248: real time     44.9693
 BZINTS: Fermi energy:   -5.489180;  120.000000 electrons
         Band energy:-0.159676E+04;  BLOECHL correction:   -0.012839
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      4.4642: real time      4.4911
    MIXING:  cpu time      0.2650: real time      0.2671
    --------------------------------------------
      LOOP:  cpu time     51.3213: real time     51.7053

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.3943222E-02  (-0.1372876E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4941977 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423264      0.000000     -0.673489 electrons x Angstroem
 Tr[quadrupol]     -1414.771555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174483 eV
 added-field ion interaction         16.190468 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95755E-01    rms(broyden)= 0.95755E-01
  rms(prec ) = 0.11093E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8250
  9.5557  8.0931  4.5854  4.5854  4.1931  4.1931  2.6576  3.0010  3.0010  2.6252
  2.6252  1.7970  1.7970  2.0156  1.9644  1.8210  1.8210  0.7139  0.7139  1.2994
  1.2994  1.3913  1.0555  0.7877  0.7877  0.7193  0.7193  0.0072  0.0072  0.0165
  0.1270  0.1270  0.4076  0.4076  0.2394  0.7915  0.7409  0.7409  0.5153  0.5153
  0.3623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46051777
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.41641577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15883183
  PAW double counting   =     10801.79606125   -10826.67015349
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.76054941
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36729702 eV

  energy without entropy =     -237.36729702  energy(sigma->0) =     -237.36729702


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




--------------------------------------- Iteration      1( 498)  ---------------------------------------


    POTLOK:  cpu time      1.9545: real time      1.9663
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     45.2579: real time     45.6010
 BZINTS: Fermi energy:   -5.494681;  120.000000 electrons
         Band energy:-0.159759E+04;  BLOECHL correction:   -0.013344
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4497: real time      4.4803
    MIXING:  cpu time      0.2763: real time      0.2778
    --------------------------------------------
      LOOP:  cpu time     51.9531: real time     52.3402

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.9463577E-03  (-0.2640148E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4939303 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422872      0.000000     -0.673304 electrons x Angstroem
 Tr[quadrupol]     -1414.215552

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174387 eV
 added-field ion interaction         16.186012 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97943E-01    rms(broyden)= 0.97943E-01
  rms(prec ) = 0.11333E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8546
 10.7575  7.9681  5.1348  5.1348  4.2508  4.2508  2.5476  3.0241  3.0241  2.1287
  2.1287  2.3171  2.3171  2.0990  1.8138  1.8138  0.5674  0.5674  1.3869  1.3869
  1.7631  1.3691  0.2926  0.2926  0.0137  0.0006  0.0423  0.1115  0.1115  1.1216
  0.7536  0.7536  0.9019  0.9019  0.8095  0.8095  0.8434  0.3676  0.4359  0.4359
  0.5709  0.5709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45615807
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.58523748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15746027
  PAW double counting   =     10801.71574227   -10826.58987705
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.58500755
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36635066 eV

  energy without entropy =     -237.36635066  energy(sigma->0) =     -237.36635066


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




--------------------------------------- Iteration      1( 499)  ---------------------------------------


    POTLOK:  cpu time      1.9444: real time      1.9635
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     42.2377: real time     42.5692
 BZINTS: Fermi energy:   -5.496012;  120.000000 electrons
         Band energy:-0.159777E+04;  BLOECHL correction:   -0.013295
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4605: real time      4.4917
    MIXING:  cpu time      0.2774: real time      0.2791
    --------------------------------------------
      LOOP:  cpu time     48.9340: real time     49.3177

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) : 0.2127391E-03  (-0.5129837E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4939618 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423193      0.000000     -0.673456 electrons x Angstroem
 Tr[quadrupol]     -1414.151159

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174466 eV
 added-field ion interaction         16.189663 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97591E-01    rms(broyden)= 0.97591E-01
  rms(prec ) = 0.11298E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8483
  9.7281  9.7281  5.0258  5.0258  4.3285  4.3285  2.6439  3.0723  3.0723  2.4396
  2.4396  2.0141  2.0141  2.3084  1.8437  1.8437  1.8620  0.7521  0.7521  1.4879
  1.1964  1.1964  1.0640  0.9676  0.9676  0.8579  0.8579  0.6545  0.6545  0.7696
  0.7696  0.0866  0.0497  0.0497  0.0008  0.1803  0.1803  0.1927  0.1927  0.3797
  0.3797  0.5596  0.5596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45973022
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.39849894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15701382
  PAW double counting   =     10801.70506383   -10826.57921016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.77464749
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36613792 eV

  energy without entropy =     -237.36613792  energy(sigma->0) =     -237.36613792


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




--------------------------------------- Iteration      1( 500)  ---------------------------------------


    POTLOK:  cpu time      1.9590: real time      1.9711
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     37.7456: real time     38.0418
 BZINTS: Fermi energy:   -5.496373;  120.000000 electrons
         Band energy:-0.159784E+04;  BLOECHL correction:   -0.013689
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.4448: real time      4.4740
    MIXING:  cpu time      0.2956: real time      0.2970
    --------------------------------------------
      LOOP:  cpu time     44.4588: real time     44.7977

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1001710E-02  (-0.1384898E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4936456 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423841      0.000000     -0.673762 electrons x Angstroem
 Tr[quadrupol]     -1414.014830

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174625 eV
 added-field ion interaction         16.197041 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10050E+00    rms(broyden)= 0.10050E+00
  rms(prec ) = 0.11610E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8545
  9.4637  9.4637  5.0232  5.0232  2.4069  4.0936  4.0936  1.3360  3.1393  3.1393
  2.3976  2.3976  2.5764  2.3046  2.3046  1.5400  1.5400  1.7463  1.7463  1.8639
  1.5742  0.4126  0.6521  0.6521  0.9169  0.9169  0.9913  0.9913  0.9956  0.8868
  0.8114  0.8114  0.0089  0.0089  0.0045  0.1249  0.1249  0.3800  0.3800  0.4216
  0.4216  0.3692  0.6122  0.5295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46694894
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.33984305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15718276
  PAW double counting   =     10801.69172965   -10826.56582673
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.84174201
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36713963 eV

  energy without entropy =     -237.36713963  energy(sigma->0) =     -237.36713963


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




--------------------------------------- Iteration      1( 501)  ---------------------------------------


    POTLOK:  cpu time      1.9621: real time      1.9721
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     45.8800: real time     46.2186
 BZINTS: Fermi energy:   -5.505010;  120.000000 electrons
         Band energy:-0.159893E+04;  BLOECHL correction:   -0.012963
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4708: real time      4.4973
    MIXING:  cpu time      0.2766: real time      0.2783
    --------------------------------------------
      LOOP:  cpu time     52.6040: real time     52.9808

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.2824495E-02  (-0.4923735E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4941748 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425529      0.000000     -0.674561 electrons x Angstroem
 Tr[quadrupol]     -1413.147797

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175039 eV
 added-field ion interaction         16.216241 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94522E-01    rms(broyden)= 0.94522E-01
  rms(prec ) = 0.10983E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7867
  8.8015  7.2143  4.8660  4.8660  2.3632  3.3995  3.3995  3.5408  3.0178  3.0178
  2.7900  2.3955  1.6461  1.6461  0.7317  0.7317  1.5664  1.5664  1.1088  1.1088
  1.2170  1.2170  1.2461  0.6711  0.6711  0.0003  0.0119  0.0119  0.1316  0.1316
  0.1609  0.8328  0.8328  0.9042  0.7646  0.7646  0.3999  0.5828  0.5828  0.5564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48573470
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.26196593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15654950
  PAW double counting   =     10801.66182872   -10826.53590119
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.93497174
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36431514 eV

  energy without entropy =     -237.36431514  energy(sigma->0) =     -237.36431514


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




--------------------------------------- Iteration      1( 502)  ---------------------------------------


    POTLOK:  cpu time      1.9570: real time      1.9687
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     42.5621: real time     42.8861
 BZINTS: Fermi energy:   -5.507194;  120.000000 electrons
         Band energy:-0.159899E+04;  BLOECHL correction:   -0.009697
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4600: real time      4.4851
    MIXING:  cpu time      0.2662: real time      0.2680
    --------------------------------------------
      LOOP:  cpu time     49.2592: real time     49.6218

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.1138342E-01  (-0.4318201E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4994158 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416672      0.000000     -0.670370 electrons x Angstroem
 Tr[quadrupol]     -1412.320317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172871 eV
 added-field ion interaction         16.115485 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61420E-01    rms(broyden)= 0.61420E-01
  rms(prec ) = 0.71513E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7698
  9.5589  6.8590  4.0361  4.0361  2.3004  3.3925  3.3925  3.5524  3.3655  3.3655
  1.7735  2.9017  2.2955  1.6462  1.6462  1.8676  0.2927  1.4502  1.4502  1.2701
  1.2701  0.9635  0.9635  0.5676  0.5676  1.1547  0.0014  0.0097  0.0244  0.1150
  0.1150  0.1582  0.9382  0.8594  0.8594  0.7528  0.7528  0.5297  0.5297  0.3948
  0.5840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.38714670
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.09628724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15971285
  PAW double counting   =     10801.83298464   -10826.70738380
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.99351567
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35293172 eV

  energy without entropy =     -237.35293172  energy(sigma->0) =     -237.35293172


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




--------------------------------------- Iteration      1( 503)  ---------------------------------------


    POTLOK:  cpu time      1.9615: real time      1.9715
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.6795: real time     45.0122
 BZINTS: Fermi energy:   -5.522744;  120.000000 electrons
         Band energy:-0.160100E+04;  BLOECHL correction:   -0.007224
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4470: real time      4.4721
    MIXING:  cpu time      0.2734: real time      0.2753
    --------------------------------------------
      LOOP:  cpu time     51.3755: real time     51.7452

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.4412243E-02  (-0.5204968E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5069794 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411962      0.000000     -0.668141 electrons x Angstroem
 Tr[quadrupol]     -1411.293408

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171723 eV
 added-field ion interaction         16.061903 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24833E-01    rms(broyden)= 0.24832E-01
  rms(prec ) = 0.26923E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7572
  9.5372  6.8282  3.0474  4.0484  4.0484  3.7374  3.7374  3.0941  3.0941  3.4820
  3.2728  2.5224  1.6160  1.6160  0.5689  0.5689  1.7313  1.4499  1.4499  1.3721
  1.3721  1.0401  1.0401  0.6183  0.6183  1.1766  1.0088  1.0088  0.1997  0.1997
  0.0012  0.0399  0.0148  0.1631  0.2085  0.4642  0.4642  0.7425  0.7425  0.5940
  0.4780  0.7835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33471241
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.03245512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15506649
  PAW double counting   =     10801.66663561   -10826.54131086
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.99557881
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34851947 eV

  energy without entropy =     -237.34851947  energy(sigma->0) =     -237.34851947


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




--------------------------------------- Iteration      1( 504)  ---------------------------------------


    POTLOK:  cpu time      1.9679: real time      1.9808
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.1123: real time     44.4445
 BZINTS: Fermi energy:   -5.512767;  120.000000 electrons
         Band energy:-0.160044E+04;  BLOECHL correction:   -0.008382
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4577: real time      4.4848
    MIXING:  cpu time      0.2806: real time      0.2827
    --------------------------------------------
      LOOP:  cpu time     50.8323: real time     51.2066

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4263067E-02  (-0.3819789E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5026651 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416769      0.000000     -0.670416 electrons x Angstroem
 Tr[quadrupol]     -1412.609067

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172894 eV
 added-field ion interaction         16.116584 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45941E-01    rms(broyden)= 0.45941E-01
  rms(prec ) = 0.52053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8262
  8.9730  7.5060  4.6848  4.1837  4.1837  3.8803  3.6562  3.6562  3.2107  3.2107
  2.9288  2.9288  2.6094  1.6199  1.6199  0.7511  1.4719  1.4719  1.5694  1.3571
  1.2371  1.1271  1.1271  1.0223  1.0223  0.8104  0.8104  0.4376  0.4376  0.1051
  0.0009  0.0146  0.0924  0.1731  0.1731  0.2704  0.2704  0.7530  0.7530  0.6122
  0.6122  0.5944  0.5944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.38822280
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.64341862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15267881
  PAW double counting   =     10801.68193074   -10826.55681394
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.43979314
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35278254 eV

  energy without entropy =     -237.35278254  energy(sigma->0) =     -237.35278254


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




--------------------------------------- Iteration      1( 505)  ---------------------------------------


    POTLOK:  cpu time      1.9684: real time      1.9789
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.4299: real time     49.7958
 BZINTS: Fermi energy:   -5.511815;  120.000000 electrons
         Band energy:-0.160029E+04;  BLOECHL correction:   -0.008402
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4762: real time      4.5024
    MIXING:  cpu time      0.2966: real time      0.2980
    --------------------------------------------
      LOOP:  cpu time     56.1852: real time     56.5893

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4137751E-03  (-0.7206502E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5021289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.417003      0.000000     -0.670527 electrons x Angstroem
 Tr[quadrupol]     -1413.006401

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172951 eV
 added-field ion interaction         16.119253 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48403E-01    rms(broyden)= 0.48403E-01
  rms(prec ) = 0.55216E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7975
  9.2147  7.5442  3.3484  4.5682  4.5682  4.0638  3.8958  3.8958  2.9509  2.9509
  2.9811  2.9811  2.5959  1.6979  1.6979  1.3803  1.3803  1.6792  1.4663  0.6796
  0.6796  0.2366  0.2366  1.1438  1.1438  1.1698  0.8252  0.8252  1.0291  1.0291
  0.0008  0.0126  0.0409  0.3103  0.3103  0.1727  0.1727  0.3211  0.4899  0.6470
  0.6470  0.7543  0.7543  0.5988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.39083458
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.79527671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15221430
  PAW double counting   =     10801.72318096   -10826.59809215
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.29046811
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35319632 eV

  energy without entropy =     -237.35319632  energy(sigma->0) =     -237.35319632


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




--------------------------------------- Iteration      1( 506)  ---------------------------------------


    POTLOK:  cpu time      1.9708: real time      1.9814
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.6657: real time     45.9899
 BZINTS: Fermi energy:   -5.513744;  120.000000 electrons
         Band energy:-0.160059E+04;  BLOECHL correction:   -0.009149
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4495: real time      4.4758
    MIXING:  cpu time      0.2807: real time      0.2820
    --------------------------------------------
      LOOP:  cpu time     52.3807: real time     52.7433

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1333709E-02  (-0.4887457E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5019972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416993      0.000000     -0.670522 electrons x Angstroem
 Tr[quadrupol]     -1412.997161

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172949 eV
 added-field ion interaction         16.119139 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51273E-01    rms(broyden)= 0.51273E-01
  rms(prec ) = 0.58003E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7674
  7.5212  6.6140  6.6140  3.3782  3.3782  3.9975  3.4812  3.4812  3.0284  3.0284
  1.5985  1.5985  2.0545  2.0545  2.1431  0.6357  0.6357  1.5204  1.5204  1.0704
  1.0704  1.0860  1.0860  1.1275  1.1275  0.1892  0.2710  0.2710  0.0374  0.0059
  0.0072  0.0595  0.1522  0.8034  0.8034  0.6014  0.6014  0.5436  0.7143  0.7845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.39072242
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.49105047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15007728
  PAW double counting   =     10801.71542371   -10826.59043509
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.59367868
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35453002 eV

  energy without entropy =     -237.35453002  energy(sigma->0) =     -237.35453002


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




--------------------------------------- Iteration      1( 507)  ---------------------------------------


    POTLOK:  cpu time      1.9677: real time      1.9784
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     46.2390: real time     46.5713
 BZINTS: Fermi energy:   -5.507952;  120.000000 electrons
         Band energy:-0.160013E+04;  BLOECHL correction:   -0.007789
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4461: real time      4.4762
    MIXING:  cpu time      0.2671: real time      0.2692
    --------------------------------------------
      LOOP:  cpu time     52.9343: real time     53.3094

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.3940917E-02  (-0.3244912E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5016777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.425903      0.000000     -0.674738 electrons x Angstroem
 Tr[quadrupol]     -1414.795904

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175131 eV
 added-field ion interaction         16.220491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58648E-01    rms(broyden)= 0.58648E-01
  rms(prec ) = 0.66831E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7751
  7.7872  7.7872  5.7139  3.3973  3.3973  3.9045  3.4259  3.4259  3.4152  3.4152
  1.6336  1.6336  0.6581  0.6581  2.0081  1.7684  1.7684  1.6794  1.6794  1.0945
  1.0945  1.1612  1.1612  0.9595  0.9595  1.1487  1.1487  0.1657  0.2840  0.2840
  0.0314  0.0055  0.0085  0.0608  0.1503  0.5320  0.5320  0.5520  0.8649  0.7124
  0.7124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.48989256
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.05368246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14920084
  PAW double counting   =     10801.65552037   -10826.53065587
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.12527534
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35058911 eV

  energy without entropy =     -237.35058911  energy(sigma->0) =     -237.35058911


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




--------------------------------------- Iteration      1( 508)  ---------------------------------------


    POTLOK:  cpu time      1.9730: real time      1.9833
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     47.4399: real time     47.7983
 BZINTS: Fermi energy:   -5.506644;  120.000000 electrons
         Band energy:-0.159998E+04;  BLOECHL correction:   -0.007799
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      4.4388: real time      4.4645
    MIXING:  cpu time      0.2772: real time      0.2785
    --------------------------------------------
      LOOP:  cpu time     54.1427: real time     54.5384

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.5046718E-04  (-0.2832064E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5044328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423606      0.000000     -0.673651 electrons x Angstroem
 Tr[quadrupol]     -1414.559429

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174567 eV
 added-field ion interaction         16.194360 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44680E-01    rms(broyden)= 0.44680E-01
  rms(prec ) = 0.49074E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7740
  9.2311  5.9270  5.9270  4.4396  3.3779  3.3779  3.1878  3.1878  3.1419  3.1419
  2.6666  2.6666  2.0917  1.9688  1.2131  1.2131  1.6112  1.6112  0.4971  1.2567
  1.2567  0.9909  0.9909  1.1559  1.1559  0.9550  0.9550  0.5424  0.5424  0.9131
  0.7386  0.6034  0.5426  0.5426  0.1345  0.2668  0.2668  0.1060  0.0495  0.0495
  0.0074  0.0074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46432596
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.17706683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15213306
  PAW double counting   =     10801.67830868   -10826.55339221
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.97925811
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35053864 eV

  energy without entropy =     -237.35053864  energy(sigma->0) =     -237.35053864


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




--------------------------------------- Iteration      1( 509)  ---------------------------------------


    POTLOK:  cpu time      1.9673: real time      1.9787
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.6226: real time     45.9752
 BZINTS: Fermi energy:   -5.509913;  120.000000 electrons
         Band energy:-0.160051E+04;  BLOECHL correction:   -0.007764
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      4.4419: real time      4.4661
    MIXING:  cpu time      0.2872: real time      0.2889
    --------------------------------------------
      LOOP:  cpu time     52.3327: real time     52.7226

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.9476034E-04  (-0.4102532E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5043306 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422258      0.000000     -0.673013 electrons x Angstroem
 Tr[quadrupol]     -1414.043553

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174237 eV
 added-field ion interaction         16.179035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45990E-01    rms(broyden)= 0.45990E-01
  rms(prec ) = 0.50642E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8321
  8.1377  7.1691  7.1691  4.9672  3.4329  3.4329  4.0976  4.0976  2.9703  2.9703
  2.3808  2.3808  1.3526  1.3526  1.9231  1.9231  1.6063  1.6063  1.4020  1.4020
  0.4739  1.1864  1.1864  1.0147  1.0147  0.9201  0.9201  0.9528  0.8509  0.8509
  0.6562  0.6562  0.1374  0.4364  0.4364  0.4436  0.2784  0.2784  0.2155  0.0699
  0.0083  0.0083  0.0112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44933098
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.63558580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15171187
  PAW double counting   =     10801.70784466   -10826.58296028
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.50519611
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35044388 eV

  energy without entropy =     -237.35044388  energy(sigma->0) =     -237.35044388


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




--------------------------------------- Iteration      1( 510)  ---------------------------------------


    POTLOK:  cpu time      1.9789: real time      1.9900
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.7150: real time     45.0482
 BZINTS: Fermi energy:   -5.511664;  120.000000 electrons
         Band energy:-0.160076E+04;  BLOECHL correction:   -0.007749
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4537: real time      4.4799
    MIXING:  cpu time      0.2972: real time      0.2987
    --------------------------------------------
      LOOP:  cpu time     51.4592: real time     51.8311

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2398886E-03  (-0.6648319E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5040815 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.423531      0.000000     -0.673615 electrons x Angstroem
 Tr[quadrupol]     -1414.041081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174549 eV
 added-field ion interaction         16.193507 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47827E-01    rms(broyden)= 0.47827E-01
  rms(prec ) = 0.52811E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8277
  8.7281  6.8946  6.8946  3.3592  3.3592  4.3668  4.3668  3.3508  3.3508  3.4370
  1.6070  1.6070  2.2898  2.2898  1.6086  1.6086  2.0819  0.7569  0.7569  1.7149
  1.5238  1.5238  0.9476  0.9476  1.2437  1.2437  0.8764  0.8764  1.0586  1.0586
  0.9923  0.5773  0.5773  0.6675  0.6675  0.3866  0.2778  0.2778  0.0635  0.1341
  0.0445  0.0073  0.0073  0.0077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.46349151
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.39810066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15152796
  PAW double counting   =     10801.71101322   -10826.58612773
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.75689888
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35068377 eV

  energy without entropy =     -237.35068377  energy(sigma->0) =     -237.35068377


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




--------------------------------------- Iteration      1( 511)  ---------------------------------------


    POTLOK:  cpu time      1.9680: real time      1.9784
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     40.9593: real time     41.5369
 BZINTS: Fermi energy:   -5.511624;  120.000000 electrons
         Band energy:-0.160070E+04;  BLOECHL correction:   -0.007795
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4457: real time      4.4724
    MIXING:  cpu time      0.2790: real time      0.2814
    --------------------------------------------
      LOOP:  cpu time     47.6661: real time     48.2832

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.3641902E-03  (-0.2318631E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5039089 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.422452      0.000000     -0.673105 electrons x Angstroem
 Tr[quadrupol]     -1413.905050

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174284 eV
 added-field ion interaction         16.181234 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49368E-01    rms(broyden)= 0.49368E-01
  rms(prec ) = 0.54523E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8003
  8.5619  4.8600  4.8600  4.7064  3.7278  3.7278  3.7177  2.6715  2.6715  2.9361
  2.9361  2.5848  2.5848  2.2200  2.0816  1.6158  1.6158  1.3358  1.3358  0.3200
  0.8957  0.8957  0.9862  0.9862  0.9728  0.9462  0.9462  0.5194  0.5194  0.6985
  0.6789  0.5022  0.3760  0.3760  0.2290  0.2290  0.1633  0.0030  0.0078  0.0078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.45148239
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.44739191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15065431
  PAW double counting   =     10801.71097288   -10826.58607885
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.69509758
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35104796 eV

  energy without entropy =     -237.35104796  energy(sigma->0) =     -237.35104796


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




--------------------------------------- Iteration      1( 512)  ---------------------------------------


    POTLOK:  cpu time      1.9708: real time      1.9822
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     44.3955: real time     44.7667
 BZINTS: Fermi energy:   -5.507529;  120.000000 electrons
         Band energy:-0.160019E+04;  BLOECHL correction:   -0.007060
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4523: real time      4.4800
    MIXING:  cpu time      0.2601: real time      0.2614
    --------------------------------------------
      LOOP:  cpu time     51.0928: real time     51.5046

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.2342261E-02  (-0.7781944E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5085350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.414289      0.000000     -0.669242 electrons x Angstroem
 Tr[quadrupol]     -1413.039630

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172289 eV
 added-field ion interaction         16.088376 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24831E-01    rms(broyden)= 0.24831E-01
  rms(prec ) = 0.26379E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8218
  8.7176  5.9002  5.2430  4.7082  3.3356  3.3356  3.2871  2.8073  2.8073  2.9049
  2.9049  2.3683  2.3683  2.3083  2.0709  2.0709  1.7697  1.7697  1.2450  1.2450
  0.8869  0.8869  1.1653  1.1653  0.0557  0.2483  0.2483  0.0061  0.0061  0.0269
  0.4339  0.4339  0.1569  0.9114  0.9114  0.9278  0.8240  0.5106  0.6012  0.5607
  0.5607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.36061915
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.86598233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15328559
  PAW double counting   =     10801.79715424   -10826.67227516
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.18591800
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34870570 eV

  energy without entropy =     -237.34870570  energy(sigma->0) =     -237.34870570


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




--------------------------------------- Iteration      1( 513)  ---------------------------------------


    POTLOK:  cpu time      1.9697: real time      1.9798
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.7619: real time     45.0752
 BZINTS: Fermi energy:   -5.509216;  120.000000 electrons
         Band energy:-0.160049E+04;  BLOECHL correction:   -0.007363
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4513: real time      4.4768
    MIXING:  cpu time      0.2769: real time      0.2783
    --------------------------------------------
      LOOP:  cpu time     51.4739: real time     51.8241

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1052061E-02  (-0.1015475E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5073787 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.415444      0.000000     -0.669789 electrons x Angstroem
 Tr[quadrupol]     -1413.027112

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172571 eV
 added-field ion interaction         16.101513 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31685E-01    rms(broyden)= 0.31685E-01
  rms(prec ) = 0.34249E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8480
  8.6587  5.8083  5.8083  4.6870  4.2615  4.2615  2.8917  2.8917  3.2894  2.8658
  2.5843  2.5843  2.3268  2.3268  2.3193  2.0236  1.5434  1.5434  0.9543  0.9543
  1.4055  1.1277  1.1277  0.5529  0.5529  0.0572  0.2300  0.2300  0.0063  0.0063
  0.0234  0.1615  1.0302  1.0302  0.8833  0.8833  0.4365  0.4791  0.4791  0.6452
  0.8764  0.8057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.37347490
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.57815620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15211691
  PAW double counting   =     10801.72607463   -10826.60112320
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.48655560
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34975776 eV

  energy without entropy =     -237.34975776  energy(sigma->0) =     -237.34975776


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




--------------------------------------- Iteration      1( 514)  ---------------------------------------


    POTLOK:  cpu time      1.9729: real time      1.9833
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     43.1777: real time     43.5261
 BZINTS: Fermi energy:   -5.504655;  120.000000 electrons
         Band energy:-0.159958E+04;  BLOECHL correction:   -0.007911
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4312: real time      4.4566
    MIXING:  cpu time      0.2851: real time      0.2865
    --------------------------------------------
      LOOP:  cpu time     49.8811: real time     50.2667

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2624964E-02  (-0.1547495E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5019215 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421061      0.000000     -0.672447 electrons x Angstroem
 Tr[quadrupol]     -1414.090474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173943 eV
 added-field ion interaction         16.165413 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49328E-01    rms(broyden)= 0.49328E-01
  rms(prec ) = 0.56299E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8452
  8.6532  5.6888  5.6888  4.9743  4.3965  4.3965  3.4595  3.4595  3.3053  2.8152
  2.3765  2.3765  2.0444  2.0444  2.2235  2.0008  1.6989  1.6989  0.9889  0.9889
  1.4151  1.0848  1.0848  1.1788  1.1788  0.0652  0.2219  0.2219  0.0061  0.0061
  0.0238  0.8445  0.8445  0.1515  0.3623  0.3623  0.6427  0.6427  0.9373  0.8457
  0.8457  0.4526  0.6443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.43600244
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.55431761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15280520
  PAW double counting   =     10801.65124741   -10826.52599971
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.57653125
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35238272 eV

  energy without entropy =     -237.35238272  energy(sigma->0) =     -237.35238272


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




--------------------------------------- Iteration      1( 515)  ---------------------------------------


    POTLOK:  cpu time      1.9622: real time      1.9727
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     40.7891: real time     41.0952
 BZINTS: Fermi energy:   -5.503033;  120.000000 electrons
         Band energy:-0.159946E+04;  BLOECHL correction:   -0.007756
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4476: real time      4.4722
    MIXING:  cpu time      0.2979: real time      0.2993
    --------------------------------------------
      LOOP:  cpu time     47.5108: real time     47.8537

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.7871727E-03  (-0.5082054E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5045981 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.417122      0.000000     -0.670583 electrons x Angstroem
 Tr[quadrupol]     -1414.272670

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172981 eV
 added-field ion interaction         16.120609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42181E-01    rms(broyden)= 0.42181E-01
  rms(prec ) = 0.46242E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8796
  8.8343  6.1814  6.1814  4.5904  4.5904  4.6041  3.8377  3.8377  3.2445  3.2445
  2.3977  2.3977  2.0059  2.0059  2.1800  2.0156  1.6502  1.6502  1.5422  1.5422
  0.9241  0.9241  1.0169  1.0169  1.2365  0.0675  0.2217  0.2217  0.0044  0.0092
  0.0242  0.1253  1.0859  0.9212  0.9212  0.4393  0.4393  0.5318  0.5318  0.4323
  0.6393  0.8453  0.7946  0.7946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.39216093
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.62447470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15124465
  PAW double counting   =     10801.72586526   -10826.60057104
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.46023144
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35159555 eV

  energy without entropy =     -237.35159555  energy(sigma->0) =     -237.35159555


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




--------------------------------------- Iteration      1( 516)  ---------------------------------------


    POTLOK:  cpu time      1.9574: real time      1.9674
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     43.8214: real time     44.1422
 BZINTS: Fermi energy:   -5.502251;  120.000000 electrons
         Band energy:-0.159914E+04;  BLOECHL correction:   -0.007691
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4356: real time      4.4617
    MIXING:  cpu time      0.2805: real time      0.2818
    --------------------------------------------
      LOOP:  cpu time     50.5084: real time     50.8668

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.4882196E-03  (-0.6507599E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5050176 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416153      0.000000     -0.670124 electrons x Angstroem
 Tr[quadrupol]     -1414.788017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172744 eV
 added-field ion interaction         16.109579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35531E-01    rms(broyden)= 0.35531E-01
  rms(prec ) = 0.39096E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8993
  6.5897  6.5897  6.1215  4.8294  4.8294  4.9759  4.4961  3.3612  3.3612  3.2166
  2.4873  2.1168  2.1168  1.2478  1.2478  1.7309  1.4956  1.3020  1.3020  0.8401
  0.8401  1.1725  1.1725  1.0989  1.0989  0.9501  0.9501  0.1269  0.0106  0.0106
  0.0193  0.0587  0.3988  0.3988  0.7735  0.7735  0.3381  0.5544  0.4662  0.5031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.38136747
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.93380523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15076286
  PAW double counting   =     10801.75123170   -10826.62579595
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.14025543
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35208377 eV

  energy without entropy =     -237.35208377  energy(sigma->0) =     -237.35208377


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




--------------------------------------- Iteration      1( 517)  ---------------------------------------


    POTLOK:  cpu time      1.9577: real time      1.9687
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     44.7461: real time     45.0813
 BZINTS: Fermi energy:   -5.501315;  120.000000 electrons
         Band energy:-0.159898E+04;  BLOECHL correction:   -0.007471
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4513: real time      4.4768
    MIXING:  cpu time      0.2669: real time      0.2682
    --------------------------------------------
      LOOP:  cpu time     51.4363: real time     51.8094

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.2635939E-02  (-0.3273658E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5079950 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419359      0.000000     -0.671641 electrons x Angstroem
 Tr[quadrupol]     -1416.182106

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173527 eV
 added-field ion interaction         16.146049 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26547E-01    rms(broyden)= 0.26546E-01
  rms(prec ) = 0.28305E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8617
  6.6606  5.2906  5.2906  5.4941  5.4941  5.1134  4.3540  3.6708  3.6708  3.0205
  2.7202  2.1375  2.1375  1.7435  1.6384  1.6384  1.2742  1.2742  0.5978  0.5978
  1.1671  1.1671  1.1862  1.1862  0.1255  0.0197  0.0006  0.0948  0.0948  0.0560
  0.6529  0.6529  0.9808  0.9808  0.6748  0.6748  0.7702  0.7702  0.3040  0.4480
  0.5045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41705504
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.12553160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14448412
  PAW double counting   =     10801.69166609   -10826.56647506
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.97505721
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34944783 eV

  energy without entropy =     -237.34944783  energy(sigma->0) =     -237.34944783


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




--------------------------------------- Iteration      1( 518)  ---------------------------------------


    POTLOK:  cpu time      1.9564: real time      1.9669
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     49.5034: real time     49.9068
 BZINTS: Fermi energy:   -5.501795;  120.000000 electrons
         Band energy:-0.159904E+04;  BLOECHL correction:   -0.007286
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4466: real time      4.4724
    MIXING:  cpu time      0.2769: real time      0.2789
    --------------------------------------------
      LOOP:  cpu time     56.1974: real time     56.6391

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1799780E-03  (-0.2680127E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5084163 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418931      0.000000     -0.671439 electrons x Angstroem
 Tr[quadrupol]     -1416.101910

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173422 eV
 added-field ion interaction         16.141188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24526E-01    rms(broyden)= 0.24526E-01
  rms(prec ) = 0.26101E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8369
  6.6839  5.4093  5.4093  5.4777  5.4777  4.9961  4.3258  3.7093  3.7093  2.9931
  2.8063  2.1577  2.1577  1.7603  1.2919  1.2919  1.5347  1.5347  1.4607  1.4607
  0.5737  0.5737  1.0938  1.0938  1.0041  1.0041  0.1454  0.2296  0.2296  0.0173
  0.0173  0.0034  0.0555  0.6431  0.6431  0.7254  0.7254  0.7422  0.7422  0.2968
  0.4730  0.4696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41229794
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.05168298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14456587
  PAW double counting   =     10801.68749239   -10826.56230110
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.04405077
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34926785 eV

  energy without entropy =     -237.34926785  energy(sigma->0) =     -237.34926785


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




--------------------------------------- Iteration      1( 519)  ---------------------------------------


    POTLOK:  cpu time      1.9564: real time      1.9669
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     39.2888: real time     39.5800
 BZINTS: Fermi energy:   -5.501447;  120.000000 electrons
         Band energy:-0.159897E+04;  BLOECHL correction:   -0.007315
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4609: real time      4.4867
    MIXING:  cpu time      0.2803: real time      0.2826
    --------------------------------------------
      LOOP:  cpu time     46.0004: real time     46.3303

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.7558528E-04  (-0.1876929E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5083934 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418423      0.000000     -0.671199 electrons x Angstroem
 Tr[quadrupol]     -1416.128597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173298 eV
 added-field ion interaction         16.135405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24547E-01    rms(broyden)= 0.24547E-01
  rms(prec ) = 0.26132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8471
  6.7117  5.7370  5.7370  5.4594  5.4594  5.0272  4.1385  3.7450  3.7450  2.9828
  2.8182  2.1605  2.1605  1.7275  1.7275  1.3874  1.3874  1.6378  1.5822  1.5822
  0.6326  0.6326  0.1738  1.0993  1.0993  0.8231  0.8231  0.0237  0.0070  0.0070
  0.0545  0.3108  0.3108  0.8594  0.8594  0.5413  0.5413  0.8081  0.7606  0.7606
  0.2825  0.6104  0.4904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.40663981
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.11850951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14425076
  PAW double counting   =     10801.68941366   -10826.56419934
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.97134962
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34934344 eV

  energy without entropy =     -237.34934344  energy(sigma->0) =     -237.34934344


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




--------------------------------------- Iteration      1( 520)  ---------------------------------------


    POTLOK:  cpu time      1.9554: real time      1.9656
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     37.8238: real time     38.0933
 BZINTS: Fermi energy:   -5.502261;  120.000000 electrons
         Band energy:-0.159912E+04;  BLOECHL correction:   -0.007332
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4564: real time      4.4829
    MIXING:  cpu time      0.2891: real time      0.2910
    --------------------------------------------
      LOOP:  cpu time     44.5390: real time     44.8471

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1122281E-03  (-0.1021709E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5083498 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418560      0.000000     -0.671263 electrons x Angstroem
 Tr[quadrupol]     -1416.031523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173332 eV
 added-field ion interaction         16.136962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25041E-01    rms(broyden)= 0.25041E-01
  rms(prec ) = 0.26746E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8502
  6.8493  5.6735  5.6735  5.1882  5.1882  4.7649  4.7649  3.9820  3.9820  3.4556
  2.6444  2.1415  2.1415  1.8582  1.6324  1.6324  1.4379  1.4379  1.5952  1.5952
  0.9146  0.9146  0.6233  0.6233  1.2870  1.1260  1.1260  0.2152  0.8783  0.8783
  0.0428  0.0073  0.0073  0.0576  0.5012  0.5012  0.2990  0.2990  0.2724  0.7310
  0.7310  0.6229  0.6059  0.5053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.40816291
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.97441453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14434047
  PAW double counting   =     10801.68211088   -10826.55692304
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.11714316
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34945567 eV

  energy without entropy =     -237.34945567  energy(sigma->0) =     -237.34945567


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




--------------------------------------- Iteration      1( 521)  ---------------------------------------


    POTLOK:  cpu time      1.9533: real time      1.9653
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     36.8565: real time     37.1492
 BZINTS: Fermi energy:   -5.502362;  120.000000 electrons
         Band energy:-0.159912E+04;  BLOECHL correction:   -0.007342
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4423: real time      4.4732
    MIXING:  cpu time      0.2714: real time      0.2732
    --------------------------------------------
      LOOP:  cpu time     43.5378: real time     43.8751

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.3310452E-05  (-0.3405539E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5083411 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418711      0.000000     -0.671335 electrons x Angstroem
 Tr[quadrupol]     -1416.063626

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173369 eV
 added-field ion interaction         16.138682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25024E-01    rms(broyden)= 0.25024E-01
  rms(prec ) = 0.26734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8620
  7.0675  5.2335  5.2335  5.8643  5.6124  4.4000  3.9273  3.9273  3.3301  2.7834
  2.2928  2.1496  2.1496  2.0664  1.2915  1.2915  1.6541  1.5210  1.5210  1.0357
  1.0357  0.4889  0.4889  1.1056  1.1056  0.5882  0.5882  0.0588  0.0086  0.0086
  0.0421  0.0421  0.8335  0.8335  0.4084  0.4084  0.3708  0.5694  0.5694  0.5714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.40984593
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.97666990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14423474
  PAW double counting   =     10801.68252354   -10826.55732750
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.11646996
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34945235 eV

  energy without entropy =     -237.34945235  energy(sigma->0) =     -237.34945235


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




--------------------------------------- Iteration      1( 522)  ---------------------------------------


    POTLOK:  cpu time      1.9560: real time      1.9663
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.3469: real time     45.6711
 BZINTS: Fermi energy:   -5.500516;  120.000000 electrons
         Band energy:-0.159910E+04;  BLOECHL correction:   -0.007817
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4475: real time      4.4733
    MIXING:  cpu time      0.2608: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time     52.0251: real time     52.3866

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1070622E-02  (-0.3373501E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5049440 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421609      0.000000     -0.672706 electrons x Angstroem
 Tr[quadrupol]     -1416.249242

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174078 eV
 added-field ion interaction         16.171644 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40892E-01    rms(broyden)= 0.40892E-01
  rms(prec ) = 0.44822E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8163
  6.9570  6.1654  5.6196  4.7359  4.7359  4.4090  3.9331  3.9331  3.3668  2.4918
  2.4918  2.1258  1.9922  1.9922  1.3079  1.3079  1.6633  1.5355  1.5355  1.0411
  1.0411  1.2579  1.0694  1.0694  0.4674  0.4674  0.5756  0.5756  0.0904  0.0904
  0.0078  0.0078  0.0605  0.8077  0.6700  0.6700  0.2502  0.4135  0.4135  0.5424
  0.5787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44209906
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.02647665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14720709
  PAW double counting   =     10801.67211301   -10826.54687263
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.10300365
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35052298 eV

  energy without entropy =     -237.35052298  energy(sigma->0) =     -237.35052298


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




--------------------------------------- Iteration      1( 523)  ---------------------------------------


    POTLOK:  cpu time      1.9569: real time      1.9672
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     46.7054: real time     47.0910
 BZINTS: Fermi energy:   -5.508241;  120.000000 electrons
         Band energy:-0.160052E+04;  BLOECHL correction:   -0.006396
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      4.4571: real time      4.4832
    MIXING:  cpu time      0.2688: real time      0.2706
    --------------------------------------------
      LOOP:  cpu time     53.4015: real time     53.8254

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2191796E-02  (-0.1017080E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5095047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.420588      0.000000     -0.672223 electrons x Angstroem
 Tr[quadrupol]     -1415.648441

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173828 eV
 added-field ion interaction         16.160035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20131E-01    rms(broyden)= 0.20131E-01
  rms(prec ) = 0.22314E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8355
  6.8269  6.1721  5.6080  4.9265  4.9265  4.4018  4.0076  4.0076  3.5023  2.5333
  2.3959  2.3959  2.2322  2.2322  1.6367  1.6367  1.3517  1.3517  1.6142  0.7023
  0.7023  1.0553  1.0553  1.2582  1.0582  1.0582  0.6364  0.6364  0.0231  0.0231
  0.0092  0.0360  0.0640  0.1684  0.7594  0.7594  0.6605  0.6605  0.4083  0.4083
  0.5452  0.6415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.43073957
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.60269072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14944569
  PAW double counting   =     10801.63029204   -10826.50526167
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.51526688
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34833118 eV

  energy without entropy =     -237.34833118  energy(sigma->0) =     -237.34833118


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




--------------------------------------- Iteration      1( 524)  ---------------------------------------


    POTLOK:  cpu time      1.9532: real time      1.9635
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.7474: real time     45.0769
 BZINTS: Fermi energy:   -5.507837;  120.000000 electrons
         Band energy:-0.160046E+04;  BLOECHL correction:   -0.006440
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      4.4633: real time      4.4892
    MIXING:  cpu time      0.2848: real time      0.2866
    --------------------------------------------
      LOOP:  cpu time     51.4621: real time     51.8296

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.7082415E-04  (-0.2607235E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5094486 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.420324      0.000000     -0.672098 electrons x Angstroem
 Tr[quadrupol]     -1415.661753

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173763 eV
 added-field ion interaction         16.157027 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20481E-01    rms(broyden)= 0.20481E-01
  rms(prec ) = 0.22663E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8061
  6.9561  6.2158  4.8434  4.8434  5.2577  4.4404  4.0756  4.0756  3.4367  2.4663
  2.4663  2.3479  2.3479  2.3240  1.4115  1.4115  1.6225  1.6225  1.6127  0.6791
  0.6791  1.3046  1.0500  1.0500  1.0693  1.0693  0.7789  0.7789  0.0427  0.0175
  0.0175  0.0342  0.0342  0.1253  0.7347  0.7347  0.7553  0.6098  0.6098  0.3685
  0.3685  0.3785  0.5962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42779721
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.65037466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14946125
  PAW double counting   =     10801.62696228   -10826.50193692
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.46472196
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34840201 eV

  energy without entropy =     -237.34840201  energy(sigma->0) =     -237.34840201


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




--------------------------------------- Iteration      1( 525)  ---------------------------------------


    POTLOK:  cpu time      1.9592: real time      1.9704
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     36.8793: real time     37.1518
 BZINTS: Fermi energy:   -5.508947;  120.000000 electrons
         Band energy:-0.160067E+04;  BLOECHL correction:   -0.006234
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      4.4504: real time      4.4771
    MIXING:  cpu time      0.2889: real time      0.2904
    --------------------------------------------
      LOOP:  cpu time     43.5911: real time     43.9032

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.1000468E-03  (-0.1299080E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5097666 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.420347      0.000000     -0.672109 electrons x Angstroem
 Tr[quadrupol]     -1415.487940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173769 eV
 added-field ion interaction         16.157291 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19387E-01    rms(broyden)= 0.19387E-01
  rms(prec ) = 0.21837E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8553
  7.2505  5.7524  5.7524  6.2536  5.2039  4.1422  4.1422  3.9596  3.9596  2.4519
  2.4519  2.3304  2.3304  2.1219  1.5500  1.5500  1.8408  1.8408  1.4089  1.4089
  0.6723  0.6723  1.0744  1.0744  1.0090  1.0090  0.8833  0.8833  1.0003  1.0003
  0.0550  0.0091  0.0091  0.0445  0.0445  0.7342  0.6125  0.6125  0.5994  0.4703
  0.4703  0.3191  0.3191  0.3543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42805491
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.44416572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14981821
  PAW double counting   =     10801.63869914   -10826.51371242
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.67140688
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34830196 eV

  energy without entropy =     -237.34830196  energy(sigma->0) =     -237.34830196


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




--------------------------------------- Iteration      1( 526)  ---------------------------------------


    POTLOK:  cpu time      1.9529: real time      1.9639
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     42.9211: real time     43.2301
 BZINTS: Fermi energy:   -5.508447;  120.000000 electrons
         Band energy:-0.160075E+04;  BLOECHL correction:   -0.005737
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4382: real time      4.4694
    MIXING:  cpu time      0.2730: real time      0.2749
    --------------------------------------------
      LOOP:  cpu time     49.5991: real time     49.9522

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.4392049E-03  (-0.7262093E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5103315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419887      0.000000     -0.671891 electrons x Angstroem
 Tr[quadrupol]     -1415.461598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173656 eV
 added-field ion interaction         16.152058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18426E-01    rms(broyden)= 0.18426E-01
  rms(prec ) = 0.21628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9054
  7.4447  6.1063  6.1063  5.3243  5.3243  3.8910  3.8910  3.9367  3.9367  2.3587
  2.3587  2.2504  2.2504  1.4462  1.4462  2.0909  1.5869  1.5869  1.6207  0.9321
  0.9321  0.5158  0.5158  1.0713  1.0713  0.9178  0.9178  0.7376  0.7376  0.0307
  0.0307  0.0033  0.0218  0.1516  0.1516  0.4345  0.4345  0.5983  0.5983  0.4543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42293417
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.36578639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15122813
  PAW double counting   =     10801.69460454   -10826.56975032
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.74550368
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34786275 eV

  energy without entropy =     -237.34786275  energy(sigma->0) =     -237.34786275


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




--------------------------------------- Iteration      1( 527)  ---------------------------------------


    POTLOK:  cpu time      1.9510: real time      1.9637
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     46.5560: real time     46.9003
 BZINTS: Fermi energy:   -5.503725;  120.000000 electrons
         Band energy:-0.160069E+04;  BLOECHL correction:   -0.004571
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      4.4469: real time      4.4774
    MIXING:  cpu time      0.2612: real time      0.2631
    --------------------------------------------
      LOOP:  cpu time     53.2286: real time     53.6181

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.4364085E-03  (-0.1007762E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5083641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.414262      0.000000     -0.669230 electrons x Angstroem
 Tr[quadrupol]     -1414.340225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172283 eV
 added-field ion interaction         16.088075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29890E-01    rms(broyden)= 0.29890E-01
  rms(prec ) = 0.36336E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8477
  6.9414  5.3766  5.3766  5.1767  5.1767  4.1935  4.1935  3.9588  3.9588  3.0046
  2.2503  2.1415  2.1415  1.4168  1.4168  1.7510  1.7510  1.7715  0.8878  0.8878
  1.5901  0.4538  0.4538  1.1374  1.1374  0.0582  0.0582  0.0009  0.0218  0.1555
  0.1555  0.9590  0.9590  0.7230  0.7230  0.5373  0.5373  0.3194  0.7330  0.6263
  0.6405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.36032462
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.35666099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15393015
  PAW double counting   =     10801.65958327   -10826.53478130
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.69423289
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34742635 eV

  energy without entropy =     -237.34742635  energy(sigma->0) =     -237.34742635


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




--------------------------------------- Iteration      1( 528)  ---------------------------------------


    POTLOK:  cpu time      1.9509: real time      1.9634
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     45.5331: real time     46.2105
 BZINTS: Fermi energy:   -5.500004;  120.000000 electrons
         Band energy:-0.160013E+04;  BLOECHL correction:   -0.003942
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      4.4260: real time      4.4541
    MIXING:  cpu time      0.2756: real time      0.2770
    --------------------------------------------
      LOOP:  cpu time     52.1991: real time     52.9185

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.2642764E-02  (-0.2215474E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5110072 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419139      0.000000     -0.671537 electrons x Angstroem
 Tr[quadrupol]     -1414.792132

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173473 eV
 added-field ion interaction         16.143550 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19160E-01    rms(broyden)= 0.19160E-01
  rms(prec ) = 0.23793E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8557
  7.0171  5.0529  5.0529  5.6231  4.9281  4.3555  4.3555  3.8889  3.8889  2.9739
  2.2680  2.2680  1.9332  1.9332  1.9424  1.9424  1.8660  1.3705  1.3705  0.9918
  0.9918  0.7068  0.7068  1.2238  1.2238  0.0613  0.0546  0.0546  0.0049  0.0187
  1.0437  0.9172  0.9172  0.1864  0.7720  0.7720  0.5200  0.5200  0.4264  0.4264
  0.7369  0.6321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41460930
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.97827151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15708995
  PAW double counting   =     10801.61407963   -10826.48920737
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.12749440
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34478358 eV

  energy without entropy =     -237.34478358  energy(sigma->0) =     -237.34478358


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




--------------------------------------- Iteration      1( 529)  ---------------------------------------


    POTLOK:  cpu time      1.9507: real time      1.9664
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     48.2835: real time     48.6861
 BZINTS: Fermi energy:   -5.499009;  120.000000 electrons
         Band energy:-0.159971E+04;  BLOECHL correction:   -0.003836
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4183: real time      4.4541
    MIXING:  cpu time      0.2784: real time      0.2801
    --------------------------------------------
      LOOP:  cpu time     54.9454: real time     55.4012

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.3285349E-03  (-0.8974562E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5115425 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.418394      0.000000     -0.671185 electrons x Angstroem
 Tr[quadrupol]     -1415.147753

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173291 eV
 added-field ion interaction         16.135079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17277E-01    rms(broyden)= 0.17277E-01
  rms(prec ) = 0.21967E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8573
  7.1549  5.6508  5.6508  4.8655  4.8655  4.3378  4.3378  3.7957  3.7957  3.0602
  3.0602  1.9994  1.9994  2.0441  1.9688  1.9688  1.0736  1.0736  1.6180  1.6180
  1.2041  1.2041  0.6678  0.6678  1.1406  1.1406  0.9982  0.9982  0.0751  0.0751
  0.0017  0.0208  0.0370  0.1412  0.9982  0.3528  0.3975  0.4991  0.4991  0.7208
  0.7208  0.7327  0.6303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.40632043
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.38278852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15546580
  PAW double counting   =     10801.64972569   -10826.52492210
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.71266714
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34445505 eV

  energy without entropy =     -237.34445505  energy(sigma->0) =     -237.34445505


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




--------------------------------------- Iteration      1( 530)  ---------------------------------------


    POTLOK:  cpu time      1.9548: real time      1.9652
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.7351: real time     45.0658
 BZINTS: Fermi energy:   -5.499671;  120.000000 electrons
         Band energy:-0.159970E+04;  BLOECHL correction:   -0.003779
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4133: real time      4.4421
    MIXING:  cpu time      0.2959: real time      0.2973
    --------------------------------------------
      LOOP:  cpu time     51.4130: real time     51.7846

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.6637459E-04  (-0.1123791E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5117144 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419049      0.000000     -0.671495 electrons x Angstroem
 Tr[quadrupol]     -1415.339473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173451 eV
 added-field ion interaction         16.142523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16589E-01    rms(broyden)= 0.16589E-01
  rms(prec ) = 0.21383E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8270
  7.1317  5.5414  5.5414  4.9085  4.9085  4.3259  4.3259  3.7787  3.7787  3.0890
  3.0890  1.9769  1.9769  2.0080  2.0080  2.0026  1.1862  1.1862  1.5633  1.5633
  1.1916  1.1916  0.7383  0.7383  1.1937  1.1937  1.0141  1.0141  0.0643  0.0643
  0.0141  0.0022  0.0305  0.9918  0.1881  0.2953  0.2953  0.7222  0.7222  0.5057
  0.5057  0.4537  0.7394  0.6277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41360497
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.40108659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15501137
  PAW double counting   =     10801.65839811   -10826.53358053
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.70114680
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34438867 eV

  energy without entropy =     -237.34438867  energy(sigma->0) =     -237.34438867


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




--------------------------------------- Iteration      1( 531)  ---------------------------------------


    POTLOK:  cpu time      1.9595: real time      1.9695
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     36.2495: real time     36.5241
 BZINTS: Fermi energy:   -5.500097;  120.000000 electrons
         Band energy:-0.159978E+04;  BLOECHL correction:   -0.003863
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4264: real time      4.4557
    MIXING:  cpu time      0.2718: real time      0.2736
    --------------------------------------------
      LOOP:  cpu time     42.9215: real time     43.2372

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1214841E-03  (-0.1436435E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5115152 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419625      0.000000     -0.671767 electrons x Angstroem
 Tr[quadrupol]     -1415.266601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173592 eV
 added-field ion interaction         16.149075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17323E-01    rms(broyden)= 0.17323E-01
  rms(prec ) = 0.21999E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8629
  6.3670  5.2066  5.2066  4.6287  4.6287  3.9729  3.9729  4.0509  3.9712  3.0555
  2.5266  2.5266  2.4263  2.1072  2.1072  1.0701  1.0701  1.3260  1.3260  1.3704
  1.3704  0.8486  0.8486  1.0100  1.0100  0.9885  0.9885  0.1309  0.1309  0.0011
  0.0314  0.0314  0.1412  0.9134  0.4681  0.4681  0.5362  0.5362  0.4553  0.6918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42001584
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.33086564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15472703
  PAW double counting   =     10801.65167328   -10826.52688097
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.77759050
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34451016 eV

  energy without entropy =     -237.34451016  energy(sigma->0) =     -237.34451016


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




--------------------------------------- Iteration      1( 532)  ---------------------------------------


    POTLOK:  cpu time      1.9555: real time      1.9695
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     42.8976: real time     43.2092
 BZINTS: Fermi energy:   -5.500752;  120.000000 electrons
         Band energy:-0.160018E+04;  BLOECHL correction:   -0.004031
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4128: real time      4.4397
    MIXING:  cpu time      0.2633: real time      0.2648
    --------------------------------------------
      LOOP:  cpu time     49.5435: real time     49.8976

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.7087369E-04  (-0.3238157E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5108597 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.421669      0.000000     -0.672735 electrons x Angstroem
 Tr[quadrupol]     -1414.654529

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174092 eV
 added-field ion interaction         16.172335 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20547E-01    rms(broyden)= 0.20547E-01
  rms(prec ) = 0.25043E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8403
  6.4980  5.4861  5.4861  4.1781  4.1781  3.8459  3.8459  4.0580  4.0077  3.0503
  2.6511  2.6511  1.9403  1.9403  2.2014  1.4687  1.4687  0.9609  0.9609  1.3309
  1.3309  1.3868  1.3868  1.1712  1.1712  0.7622  0.7622  0.5051  0.5051  0.1237
  0.1237  0.0027  0.0275  0.0275  0.1494  0.3318  0.4200  0.9045  0.7282  0.7282
  0.6946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.44277497
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.95771237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15639731
  PAW double counting   =     10801.61167126   -10826.48696642
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.17515657
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34458103 eV

  energy without entropy =     -237.34458103  energy(sigma->0) =     -237.34458103


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




--------------------------------------- Iteration      1( 533)  ---------------------------------------


    POTLOK:  cpu time      1.9517: real time      1.9632
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     43.4793: real time     43.8217
 BZINTS: Fermi energy:   -5.501416;  120.000000 electrons
         Band energy:-0.160022E+04;  BLOECHL correction:   -0.003965
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4203: real time      4.4451
    MIXING:  cpu time      0.2692: real time      0.2709
    --------------------------------------------
      LOOP:  cpu time     50.1345: real time     50.5149

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1052838E-03  (-0.4935379E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5110583 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.420444      0.000000     -0.672155 electrons x Angstroem
 Tr[quadrupol]     -1414.492724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173792 eV
 added-field ion interaction         16.158397 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19443E-01    rms(broyden)= 0.19443E-01
  rms(prec ) = 0.23992E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8286
  6.1818  5.3832  5.3832  4.5111  4.5111  4.0759  4.0759  3.8373  3.8373  2.9635
  2.9635  1.9138  1.9138  2.3742  2.2852  1.4718  1.4718  1.0567  1.0567  1.4425
  1.4425  1.2584  1.2584  1.4235  1.3322  0.7718  0.7718  0.1436  0.1436  0.0023
  0.0229  0.0229  0.4947  0.4947  0.1483  0.8673  0.8673  0.6768  0.6768  0.4302
  0.4302  0.4091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.42913775
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.89763119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15649066
  PAW double counting   =     10801.60442900   -10826.47972249
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.22180085
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34468631 eV

  energy without entropy =     -237.34468631  energy(sigma->0) =     -237.34468631


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




--------------------------------------- Iteration      1( 534)  ---------------------------------------


    POTLOK:  cpu time      1.9525: real time      1.9640
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.4925: real time     43.8239
 BZINTS: Fermi energy:   -5.505896;  120.000000 electrons
         Band energy:-0.160062E+04;  BLOECHL correction:   -0.003899
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4111: real time      4.4386
    MIXING:  cpu time      0.2815: real time      0.2834
    --------------------------------------------
      LOOP:  cpu time     50.1518: real time     50.5240

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.9733032E-03  (-0.4289139E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5113544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.416919      0.000000     -0.670487 electrons x Angstroem
 Tr[quadrupol]     -1414.027295

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172931 eV
 added-field ion interaction         16.118294 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17451E-01    rms(broyden)= 0.17451E-01
  rms(prec ) = 0.22240E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8605
  6.0322  5.7322  5.7322  4.3531  4.3531  4.2576  4.2576  4.0726  3.5629  3.1021
  3.1021  2.4318  2.4318  1.8485  1.8485  1.8939  1.8939  2.0349  0.6802  0.6802
  1.4734  1.3401  1.3401  1.2467  1.2467  1.0510  1.0510  0.6612  0.6612  0.1411
  0.1411  0.0187  0.0156  0.0061  0.1454  0.7152  0.7152  0.9224  0.3797  0.4296
  0.7641  0.6179  0.6179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.38989591
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.46236902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15555480
  PAW double counting   =     10801.63957450   -10826.51492908
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.61779752
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34565962 eV

  energy without entropy =     -237.34565962  energy(sigma->0) =     -237.34565962


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




--------------------------------------- Iteration      1( 535)  ---------------------------------------


    POTLOK:  cpu time      1.9603: real time      1.9708
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     46.4817: real time     46.8587
 BZINTS: Fermi energy:   -5.531630;  120.000000 electrons
         Band energy:-0.160341E+04;  BLOECHL correction:   -0.003473
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4187: real time      4.4442
    MIXING:  cpu time      0.2911: real time      0.2926
    --------------------------------------------
      LOOP:  cpu time     53.1660: real time     53.5805

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3771824E-02  (-0.3867659E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5127798 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.403434      0.000000     -0.664106 electrons x Angstroem
 Tr[quadrupol]     -1411.018958

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169655 eV
 added-field ion interaction         15.964891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13826E-01    rms(broyden)= 0.13826E-01
  rms(prec ) = 0.19946E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8727
  6.0352  5.5992  5.5992  4.4515  4.4515  4.3112  4.3112  3.9660  3.5858  3.5858
  3.0215  3.0215  2.9637  2.2621  1.8991  1.8991  1.8675  1.5143  1.5143  1.4651
  1.3354  1.3354  0.7374  0.7374  1.1602  1.1602  0.8911  0.8911  0.1100  0.1100
  0.0014  0.0280  0.0280  0.2846  0.2846  0.9904  0.9904  0.4690  0.4690  0.6105
  0.6105  0.7724  0.4583  0.6089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.23976927
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81110.52383223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15211345
  PAW double counting   =     10801.66340788   -10826.53907372
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1603.40622689
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34943144 eV

  energy without entropy =     -237.34943144  energy(sigma->0) =     -237.34943144


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




--------------------------------------- Iteration      1( 536)  ---------------------------------------


    POTLOK:  cpu time      1.9615: real time      1.9723
    SETDIJ:  cpu time      0.0055: real time      0.0063
     EDDAV:  cpu time     46.7676: real time     47.1534
 BZINTS: Fermi energy:   -5.530928;  120.000000 electrons
         Band energy:-0.160324E+04;  BLOECHL correction:   -0.003487
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4216: real time      4.4508
    MIXING:  cpu time      0.2731: real time      0.2749
    --------------------------------------------
      LOOP:  cpu time     53.4381: real time     53.8664

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3259936E-03  (-0.5129752E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5127471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.405929      0.000000     -0.665287 electrons x Angstroem
 Tr[quadrupol]     -1411.326422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170259 eV
 added-field ion interaction         15.993283 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13717E-01    rms(broyden)= 0.13717E-01
  rms(prec ) = 0.19841E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8975
  6.1443  5.6870  5.6870  4.2415  4.2415  4.2514  4.2514  3.9785  2.8913  2.8913
  1.9056  1.9056  2.7511  2.7511  2.5636  2.5636  1.7661  1.7661  1.0902  1.0902
  1.4475  1.4475  0.2354  0.2354  1.0035  1.0035  1.0073  0.0014  0.0156  0.0449
  0.5401  0.5401  0.1859  0.3625  0.3625  0.7918  0.6337  0.6337  0.4461  0.5444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.26755707
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81110.71919461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15193766
  PAW double counting   =     10801.68484139   -10826.56050580
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1603.23815196
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34910545 eV

  energy without entropy =     -237.34910545  energy(sigma->0) =     -237.34910545


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




--------------------------------------- Iteration      1( 537)  ---------------------------------------


    POTLOK:  cpu time      1.9598: real time      1.9703
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.8875: real time     46.2320
 BZINTS: Fermi energy:   -5.515257;  120.000000 electrons
         Band energy:-0.160129E+04;  BLOECHL correction:   -0.004154
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4351: real time      4.4602
    MIXING:  cpu time      0.2592: real time      0.2611
    --------------------------------------------
      LOOP:  cpu time     52.5556: real time     52.9376

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2787764E-03  (-0.6359122E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5112829 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.405627      0.000000     -0.665144 electrons x Angstroem
 Tr[quadrupol]     -1412.453634

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170186 eV
 added-field ion interaction         15.989845 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16149E-01    rms(broyden)= 0.16148E-01
  rms(prec ) = 0.21219E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8876
  5.8384  5.7390  5.7390  4.5245  4.5245  4.1787  4.1787  4.0226  2.1802  2.1802
  2.6355  2.6355  2.7497  2.7497  2.7148  2.7148  1.7360  1.7360  1.2817  1.2817
  1.3331  1.3331  1.3404  0.1788  0.1788  0.6014  0.6014  0.0004  0.0170  0.0561
  0.8981  0.8981  0.7871  0.7871  0.6221  0.6221  0.6168  0.3996  0.3996  0.1527
  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.26419186
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.66128581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14915793
  PAW double counting   =     10801.62933209   -10826.50490028
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1601.28973326
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34882667 eV

  energy without entropy =     -237.34882667  energy(sigma->0) =     -237.34882667


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




--------------------------------------- Iteration      1( 538)  ---------------------------------------


    POTLOK:  cpu time      1.9574: real time      1.9690
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     42.6293: real time     42.9449
 BZINTS: Fermi energy:   -5.515265;  120.000000 electrons
         Band energy:-0.160114E+04;  BLOECHL correction:   -0.004216
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4068: real time      4.4341
    MIXING:  cpu time      0.2725: real time      0.2742
    --------------------------------------------
      LOOP:  cpu time     49.2801: real time     49.6364

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.8039820E-03  (-0.6132499E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5113205 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400394      0.000000     -0.662667 electrons x Angstroem
 Tr[quadrupol]     -1411.987659

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168921 eV
 added-field ion interaction         15.930309 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15734E-01    rms(broyden)= 0.15734E-01
  rms(prec ) = 0.20843E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8834
  5.9722  5.6045  5.6045  4.5122  4.5122  4.3115  4.3115  4.1447  2.0344  2.0344
  2.6215  2.6215  2.7589  2.7589  2.7110  2.7110  1.7772  1.7772  1.4990  1.4990
  1.3175  1.3175  1.3296  0.2948  0.2948  0.6908  0.6908  0.0005  0.0157  0.0992
  0.0992  0.1568  0.9780  0.7914  0.7914  0.6739  0.6739  0.8581  0.4412  0.5156
  0.5854  0.7094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20592072
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.75198258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14942851
  PAW double counting   =     10801.62265949   -10826.49832316
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1601.14174442
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34963065 eV

  energy without entropy =     -237.34963065  energy(sigma->0) =     -237.34963065


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




--------------------------------------- Iteration      1( 539)  ---------------------------------------


    POTLOK:  cpu time      1.9587: real time      1.9699
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     44.0916: real time     44.4265
 BZINTS: Fermi energy:   -5.511576;  120.000000 electrons
         Band energy:-0.160059E+04;  BLOECHL correction:   -0.004396
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4451: real time      4.4703
    MIXING:  cpu time      0.2801: real time      0.2815
    --------------------------------------------
      LOOP:  cpu time     50.7897: real time     51.1623

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.6983003E-03  (-0.4879507E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5088904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.395023      0.000000     -0.660126 electrons x Angstroem
 Tr[quadrupol]     -1411.612722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167628 eV
 added-field ion interaction         15.869218 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21445E-01    rms(broyden)= 0.21444E-01
  rms(prec ) = 0.28221E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8713
  5.8580  5.5951  5.5951  4.7759  4.7759  4.3062  4.3062  4.0706  2.5952  2.5952
  2.7890  2.7890  2.6993  2.6993  1.8214  1.8214  1.7121  1.7121  1.7004  1.7004
  1.4659  1.4659  0.8956  0.8956  1.2315  0.2915  0.2915  0.5655  0.5655  0.0001
  0.0157  0.1238  0.1238  0.1628  0.8794  0.8794  0.8965  0.8965  0.7200  0.4987
  0.4987  0.5928  0.5928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.14612355
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.24299689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15094736
  PAW double counting   =     10801.64040519   -10826.51619351
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.59302545
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35032895 eV

  energy without entropy =     -237.35032895  energy(sigma->0) =     -237.35032895


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




--------------------------------------- Iteration      1( 540)  ---------------------------------------


    POTLOK:  cpu time      1.9630: real time      1.9731
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.6053: real time     45.9691
 BZINTS: Fermi energy:   -5.506153;  120.000000 electrons
         Band energy:-0.159998E+04;  BLOECHL correction:   -0.005078
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.6918: real time      4.7194
    MIXING:  cpu time      0.2382: real time      0.3133
    --------------------------------------------
      LOOP:  cpu time     52.5122: real time     52.9889

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1109163E-02  (-0.7637313E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5080316 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.395404      0.000000     -0.660306 electrons x Angstroem
 Tr[quadrupol]     -1411.755175

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167719 eV
 added-field ion interaction         15.873555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27410E-01    rms(broyden)= 0.27410E-01
  rms(prec ) = 0.34500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8533
  5.7948  5.6991  5.6991  5.0108  4.5774  4.5774  4.0772  3.5971  2.9592  2.9592
  2.8303  2.5894  2.5894  2.4337  1.9992  1.9992  1.6521  1.6521  1.2909  1.2909
  1.7028  1.7028  1.4179  0.2997  0.2997  0.0000  0.0160  0.0984  0.0984  0.1424
  0.6036  0.6036  0.9753  0.9753  1.0201  1.0201  0.8301  0.8301  0.4560  0.5494
  0.5494  0.6042  0.7214  0.7483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.15036809
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.86430556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15148131
  PAW double counting   =     10801.66189228   -10826.53775550
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.97752954
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35143812 eV

  energy without entropy =     -237.35143812  energy(sigma->0) =     -237.35143812


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




--------------------------------------- Iteration      1( 541)  ---------------------------------------


    POTLOK:  cpu time      2.0632: real time      2.2027
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.2874: real time     45.6311
 BZINTS: Fermi energy:   -5.511588;  120.000000 electrons
         Band energy:-0.160086E+04;  BLOECHL correction:   -0.005758
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4531: real time      4.4786
    MIXING:  cpu time      0.2718: real time      0.2732
    --------------------------------------------
      LOOP:  cpu time     52.0895: real time     52.5996

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2243675E-02  (-0.8604494E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5067928 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.397206      0.000000     -0.661159 electrons x Angstroem
 Tr[quadrupol]     -1411.026782

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168153 eV
 added-field ion interaction         15.894050 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36521E-01    rms(broyden)= 0.36521E-01
  rms(prec ) = 0.44596E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8682
  5.8024  5.1647  5.1647  5.0235  5.0235  3.9431  3.9431  2.8145  2.8145  3.1203
  2.9324  2.5591  2.4300  0.4966  1.8009  1.8009  1.9859  1.9322  1.7639  1.7639
  1.2994  1.2994  1.2110  1.2110  0.7436  0.7436  0.0016  0.0142  0.0899  0.1653
  0.1653  0.4777  0.4777  0.7473  0.7473  0.3019  0.5185  0.5185  0.9169  0.7968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.17042972
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.00215425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14993119
  PAW double counting   =     10801.67645907   -10826.55244219
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.86031612
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35368179 eV

  energy without entropy =     -237.35368179  energy(sigma->0) =     -237.35368179


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




--------------------------------------- Iteration      1( 542)  ---------------------------------------


    POTLOK:  cpu time      1.9610: real time      1.9713
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     47.7305: real time     48.0714
 BZINTS: Fermi energy:   -5.487148;  120.000000 electrons
         Band energy:-0.159747E+04;  BLOECHL correction:   -0.005805
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4448: real time      4.4706
    MIXING:  cpu time      0.2632: real time      0.2645
    --------------------------------------------
      LOOP:  cpu time     54.4135: real time     54.7919

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.2454278E-02  (-0.6113957E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5073319 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.391075      0.000000     -0.658258 electrons x Angstroem
 Tr[quadrupol]     -1413.792227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166680 eV
 added-field ion interaction         15.824308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31680E-01    rms(broyden)= 0.31680E-01
  rms(prec ) = 0.38556E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8644
  5.7005  4.8939  4.8939  5.0961  5.0961  4.0640  4.0640  3.0074  3.0074  3.1655
  2.8003  2.6800  2.2917  2.2917  2.1663  1.0433  1.0433  1.5034  1.5034  1.8971
  1.8971  1.5641  1.4277  1.4277  0.2799  0.2799  0.0025  0.0578  0.0251  0.0251
  0.1737  0.6418  0.6418  0.8056  0.8056  0.4464  0.7225  0.7225  0.6206  0.8326
  0.8326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.10216025
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.32338860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15523122
  PAW double counting   =     10801.70866918   -10826.58466547
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.47364490
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35122751 eV

  energy without entropy =     -237.35122751  energy(sigma->0) =     -237.35122751


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




--------------------------------------- Iteration      1( 543)  ---------------------------------------


    POTLOK:  cpu time      1.9603: real time      1.9706
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time     50.7078: real time     51.1113
 BZINTS: Fermi energy:   -5.480330;  120.000000 electrons
         Band energy:-0.159651E+04;  BLOECHL correction:   -0.007466
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4498: real time      4.4764
    MIXING:  cpu time      0.2687: real time      0.2712
    --------------------------------------------
      LOOP:  cpu time     57.4077: real time     57.8508

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.6635400E-03  (-0.9287651E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5036519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.397360      0.000000     -0.661232 electrons x Angstroem
 Tr[quadrupol]     -1414.790524

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168190 eV
 added-field ion interaction         15.895800 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48904E-01    rms(broyden)= 0.48904E-01
  rms(prec ) = 0.55835E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8537
  5.3791  5.3791  4.9263  4.9263  4.9497  3.9754  3.9754  3.3213  3.3213  3.2223
  2.8725  2.3537  2.3537  2.4620  2.3635  1.1797  1.1797  1.4956  1.4956  1.8641
  1.8641  1.5564  1.4552  1.4552  0.6504  0.6504  0.0846  0.2933  0.2933  0.0014
  0.0120  0.0889  0.2068  0.2068  0.8053  0.8053  0.4991  0.5323  0.7948  0.7948
  0.9280  0.8800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.17214308
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.35341291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15557911
  PAW double counting   =     10801.54449609   -10826.42033788
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.51476935
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35189105 eV

  energy without entropy =     -237.35189105  energy(sigma->0) =     -237.35189105


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




--------------------------------------- Iteration      1( 544)  ---------------------------------------


    POTLOK:  cpu time      1.9610: real time      1.9715
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.3246: real time     45.6604
 BZINTS: Fermi energy:   -5.477059;  120.000000 electrons
         Band energy:-0.159604E+04;  BLOECHL correction:   -0.007991
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4505: real time      4.4765
    MIXING:  cpu time      0.2812: real time      0.2826
    --------------------------------------------
      LOOP:  cpu time     52.0310: real time     52.4048

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4067159E-03  (-0.3862977E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5010648 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.402444      0.000000     -0.663637 electrons x Angstroem
 Tr[quadrupol]     -1415.824514

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169416 eV
 added-field ion interaction         15.953634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60920E-01    rms(broyden)= 0.60920E-01
  rms(prec ) = 0.69371E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8392
  5.2888  5.2888  5.2848  4.8182  4.8182  4.0421  4.0421  3.3110  3.3110  3.2162
  2.9937  2.4416  2.4416  2.2419  2.0614  2.0614  1.3939  1.3939  1.9055  1.4767
  1.4767  1.5331  1.4550  1.4550  0.7658  0.7658  0.0003  0.0150  0.0797  0.0797
  0.1438  0.2844  0.2844  0.3665  0.3665  0.4729  0.6445  0.6445  0.9051  0.9051
  0.9063  0.9063  0.7949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.22875074
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.88359944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15640658
  PAW double counting   =     10801.46088615   -10826.33658389
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.04256870
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35229777 eV

  energy without entropy =     -237.35229777  energy(sigma->0) =     -237.35229777


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




--------------------------------------- Iteration      1( 545)  ---------------------------------------


    POTLOK:  cpu time      1.9632: real time      1.9732
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.6943: real time     45.0171
 BZINTS: Fermi energy:   -5.476244;  120.000000 electrons
         Band energy:-0.159597E+04;  BLOECHL correction:   -0.008021
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4572: real time      4.4834
    MIXING:  cpu time      0.2942: real time      0.2957
    --------------------------------------------
      LOOP:  cpu time     51.4230: real time     51.7836

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1105154E-04  (-0.3987564E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5010630 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.403047      0.000000     -0.663922 electrons x Angstroem
 Tr[quadrupol]     -1415.991453

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169561 eV
 added-field ion interaction         15.960489 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61181E-01    rms(broyden)= 0.61181E-01
  rms(prec ) = 0.69583E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8352
  5.4783  5.2457  5.2457  4.7592  4.7592  4.0647  4.0647  3.3820  3.3820  3.2055
  3.0191  2.5064  2.5064  2.4415  2.4415  2.2425  1.9487  1.3541  1.3541  1.4082
  1.4082  1.5421  1.4441  1.4441  0.8038  0.8038  0.0522  0.0053  0.0141  0.1171
  0.1171  0.4976  0.4976  1.0014  1.0014  0.1702  0.1876  0.9118  0.9118  0.5364
  0.5364  0.5706  0.5706  0.7950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.23546014
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.96269105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15663260
  PAW double counting   =     10801.45937363   -10826.33507035
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1595.97042459
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35230882 eV

  energy without entropy =     -237.35230882  energy(sigma->0) =     -237.35230882


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




--------------------------------------- Iteration      1( 546)  ---------------------------------------


    POTLOK:  cpu time      1.9614: real time      1.9722
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.5905: real time     43.9327
 BZINTS: Fermi energy:   -5.481007;  120.000000 electrons
         Band energy:-0.159648E+04;  BLOECHL correction:   -0.007889
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4248: real time      4.4569
    MIXING:  cpu time      0.2735: real time      0.2759
    --------------------------------------------
      LOOP:  cpu time     50.2642: real time     50.6517

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.5232371E-03  (-0.1102765E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5032913 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.400269      0.000000     -0.662608 electrons x Angstroem
 Tr[quadrupol]     -1415.372180

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168891 eV
 added-field ion interaction         15.928895 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49904E-01    rms(broyden)= 0.49904E-01
  rms(prec ) = 0.56751E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9492
  6.6646  5.7342  5.7342  5.0347  4.2234  4.2234  3.4133  3.4133  3.4622  2.8536
  2.8536  2.7452  2.6553  2.6553  2.1155  2.1155  1.6955  1.6955  1.7608  1.7608
  1.3390  0.8253  0.8253  1.0787  0.8641  0.8641  0.1462  0.1462  0.0015  0.0456
  0.0456  0.1438  0.7890  0.7890  0.6379  0.6379  0.4109  0.4109  0.5781  0.5781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20453680
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81117.41996185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15496477
  PAW double counting   =     10801.44436880   -10826.32003872
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1596.48006618
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35178558 eV

  energy without entropy =     -237.35178558  energy(sigma->0) =     -237.35178558


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




--------------------------------------- Iteration      1( 547)  ---------------------------------------


    POTLOK:  cpu time      1.9576: real time      1.9705
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.3342: real time     44.6940
 BZINTS: Fermi energy:   -5.471040;  120.000000 electrons
         Band energy:-0.159343E+04;  BLOECHL correction:   -0.008454
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      4.4250: real time      4.4630
    MIXING:  cpu time      0.2591: real time      0.2622
    --------------------------------------------
      LOOP:  cpu time     50.9892: real time     51.4029

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.2222200E-02  (-0.2552796E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5046775 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.395883      0.000000     -0.660533 electrons x Angstroem
 Tr[quadrupol]     -1416.808450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167834 eV
 added-field ion interaction         15.879000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29455E-01    rms(broyden)= 0.29455E-01
  rms(prec ) = 0.36011E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9392
  7.0315  5.7825  5.7825  4.8165  4.8165  4.0658  3.7067  3.7067  3.5243  2.8336
  2.8336  2.4785  2.4785  1.9380  1.9380  2.2436  1.9866  1.9866  1.6783  1.6783
  1.2494  1.2494  1.0820  1.0820  1.0884  0.7155  0.7155  0.0009  0.0674  0.0674
  0.0296  0.1152  0.1152  0.4532  0.4532  0.8060  0.5927  0.5927  0.6868  0.5192
  0.5192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.15569874
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.42357809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15484233
  PAW double counting   =     10801.27916417   -10826.15427847
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.43026726
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35400778 eV

  energy without entropy =     -237.35400778  energy(sigma->0) =     -237.35400778


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




--------------------------------------- Iteration      1( 548)  ---------------------------------------


    POTLOK:  cpu time      1.9615: real time      1.9737
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     50.7057: real time     51.1005
 BZINTS: Fermi energy:   -5.468423;  120.000000 electrons
         Band energy:-0.159279E+04;  BLOECHL correction:   -0.009590
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4277: real time      4.4534
    MIXING:  cpu time      0.2707: real time      0.2726
    --------------------------------------------
      LOOP:  cpu time     57.3796: real time     57.8142

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4966827E-02  (-0.1727466E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4973194 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398384      0.000000     -0.661716 electrons x Angstroem
 Tr[quadrupol]     -1416.983258

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168436 eV
 added-field ion interaction         15.907452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65578E-01    rms(broyden)= 0.65578E-01
  rms(prec ) = 0.80641E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8632
  6.1219  5.3981  5.3981  4.9436  4.9436  3.7399  3.7399  3.3327  3.3327  2.7428
  2.7428  2.6571  2.6571  1.6987  1.6987  2.1067  1.8148  1.8148  1.9200  1.9200
  1.5442  1.5442  0.5915  0.5915  1.1378  1.1378  0.6878  0.6878  0.1061  0.1061
  0.0007  0.0007  0.1031  0.8879  0.8675  0.5768  0.5768  0.4895  0.4895  0.4138
  0.4138  0.5757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18354805
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81121.09158846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15413602
  PAW double counting   =     10801.24927344   -10826.12428299
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1592.79447147
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35897461 eV

  energy without entropy =     -237.35897461  energy(sigma->0) =     -237.35897461


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




--------------------------------------- Iteration      1( 549)  ---------------------------------------


    POTLOK:  cpu time      1.9639: real time      1.9742
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     46.4703: real time     46.8035
 BZINTS: Fermi energy:   -5.474797;  120.000000 electrons
         Band energy:-0.159384E+04;  BLOECHL correction:   -0.009015
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4445: real time      4.4701
    MIXING:  cpu time      0.2796: real time      0.2809
    --------------------------------------------
      LOOP:  cpu time     53.1731: real time     53.5436

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1996974E-02  (-0.7030228E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5018209 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.399872      0.000000     -0.662420 electrons x Angstroem
 Tr[quadrupol]     -1416.432838

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168795 eV
 added-field ion interaction         15.924379 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42802E-01    rms(broyden)= 0.42802E-01
  rms(prec ) = 0.52066E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8783
  6.0884  5.9359  5.9359  4.7521  4.7521  3.7460  3.7460  3.2683  3.2683  3.3430
  1.1109  2.5956  2.5956  2.6281  2.1554  2.1554  1.7234  1.7234  2.1089  1.9294
  1.9294  1.4019  1.4019  1.1850  1.1850  0.9896  0.0511  0.0511  0.0000  0.1187
  0.1187  0.6354  0.6354  0.6784  0.6784  0.4498  0.4498  0.8038  0.4124  0.4124
  0.5583  0.5583  0.4982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20011706
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81120.06095199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15335357
  PAW double counting   =     10801.22104262   -10826.09602747
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1593.83892223
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35697764 eV

  energy without entropy =     -237.35697764  energy(sigma->0) =     -237.35697764


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




--------------------------------------- Iteration      1( 550)  ---------------------------------------


    POTLOK:  cpu time      1.9676: real time      1.9787
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     45.8802: real time     46.2265
 BZINTS: Fermi energy:   -5.500815;  120.000000 electrons
         Band energy:-0.159727E+04;  BLOECHL correction:   -0.006345
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4268: real time      4.4582
    MIXING:  cpu time      0.2902: real time      0.2921
    --------------------------------------------
      LOOP:  cpu time     52.5791: real time     52.9698

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.5668666E-02  (-0.2778424E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5111864 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.399932      0.000000     -0.662449 electrons x Angstroem
 Tr[quadrupol]     -1414.926827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168809 eV
 added-field ion interaction         15.925063 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12506E-01    rms(broyden)= 0.12505E-01
  rms(prec ) = 0.14551E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8499
  6.1028  5.4874  5.4874  5.1226  4.8040  3.5949  3.5949  3.4952  3.3344  3.3344
  1.1467  2.8500  2.5488  2.5488  2.2034  2.2034  2.2377  1.7499  1.7499  1.8808
  1.8808  1.1853  1.1853  1.3858  1.2205  1.2205  0.0711  0.0711  0.0143  0.0012
  0.5925  0.5925  0.1434  0.3055  0.3055  0.5283  0.5283  0.6703  0.6703  0.8268
  0.8268  0.6000  0.6000  0.4915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20078679
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.61759715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14919561
  PAW double counting   =     10801.26085199   -10826.13576147
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.27319555
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35130897 eV

  energy without entropy =     -237.35130897  energy(sigma->0) =     -237.35130897


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




--------------------------------------- Iteration      1( 551)  ---------------------------------------


    POTLOK:  cpu time      1.9704: real time      1.9821
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     45.2627: real time     45.5941
 BZINTS: Fermi energy:   -5.502267;  120.000000 electrons
         Band energy:-0.159727E+04;  BLOECHL correction:   -0.007266
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.4524: real time      4.4823
    MIXING:  cpu time      0.2739: real time      0.2757
    --------------------------------------------
      LOOP:  cpu time     51.9733: real time     52.3483

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2146136E-02  (-0.8755058E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5070844 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.404274      0.000000     -0.664503 electrons x Angstroem
 Tr[quadrupol]     -1414.912219

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169858 eV
 added-field ion interaction         15.974448 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75229E-02    rms(broyden)= 0.75227E-02
  rms(prec ) = 0.12565E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8170
  5.3623  5.3290  5.3290  4.1752  4.1752  3.9235  1.5059  3.2643  3.2643  2.8863
  2.8863  2.8005  2.5468  2.2094  2.2094  2.0122  2.0122  1.8306  1.8306  1.5380
  1.5380  0.8789  0.8789  1.1216  1.1216  0.5505  0.5505  0.0330  0.0330  0.0011
  0.2232  0.2232  0.9923  0.1311  0.6913  0.6913  0.6891  0.5572  0.3068  0.3746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.24912243
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.67329529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14677636
  PAW double counting   =     10801.14513899   -10826.02001384
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.26559456
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35345511 eV

  energy without entropy =     -237.35345511  energy(sigma->0) =     -237.35345511


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




--------------------------------------- Iteration      1( 552)  ---------------------------------------


    POTLOK:  cpu time      1.9751: real time      1.9856
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     46.0473: real time     46.4088
 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:   -5.516545;  119.986779 electrons
         Band energy:-0.159940E+04;  BLOECHL correction:   -0.004881
       DOS:  cpu time      0.0068: real time      0.0069
    CHARGE:  cpu time      4.4458: real time      4.4770
    MIXING:  cpu time      0.2628: real time      0.2648
    --------------------------------------------
      LOOP:  cpu time     52.7432: real time     53.1486

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.2599003E-02  (-0.2828189E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5133903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.399878      0.000000     -0.662423 electrons x Angstroem
 Tr[quadrupol]     -1412.967278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168796 eV
 added-field ion interaction         15.924439 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18491E-01    rms(broyden)= 0.18491E-01
  rms(prec ) = 0.23277E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8137
  5.3773  5.3327  5.3327  3.8838  3.8838  3.9002  3.9002  3.4734  0.9999  2.8290
  2.8290  2.7782  2.7782  1.8666  1.8666  2.5083  1.9934  1.9934  1.9885  1.9885
  1.9168  1.2180  1.2180  0.8410  0.8410  1.0711  0.0427  0.0427  0.0011  0.2418
  0.2418  0.0627  0.5590  0.5590  0.3310  0.3310  0.7455  0.7455  0.7349  0.5559
  0.5559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.20017570
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.41534334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14585940
  PAW double counting   =     10801.17448497   -10826.04946969
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.47097394
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35085610 eV

  energy without entropy =     -237.35085610  energy(sigma->0) =     -237.35085610


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




--------------------------------------- Iteration      1( 553)  ---------------------------------------


    POTLOK:  cpu time      1.9758: real time      1.9878
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     50.0392: real time     50.4359
 BZINTS: Fermi energy:   -5.508717;  120.000000 electrons
         Band energy:-0.159856E+04;  BLOECHL correction:   -0.007900
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4431: real time      4.4738
    MIXING:  cpu time      0.2696: real time      0.2717
    --------------------------------------------
      LOOP:  cpu time     56.7417: real time     57.1831

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3803658E-02  (-0.2223703E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5042130 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.412915      0.000000     -0.668592 electrons x Angstroem
 Tr[quadrupol]     -1414.155999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171955 eV
 added-field ion interaction         16.072746 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25241E-01    rms(broyden)= 0.25240E-01
  rms(prec ) = 0.30294E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7613
  5.6116  4.8481  4.8481  3.8623  3.8623  3.8319  3.8319  3.4509  2.7892  2.7892
  2.7378  2.7378  2.3226  2.3226  1.7828  1.7828  0.8765  0.8765  2.2800  1.9418
  1.8902  1.8902  1.2105  1.2105  0.8163  0.8163  1.0823  0.0719  0.0005  0.0158
  0.0501  0.1773  0.1773  0.7605  0.7605  0.2951  0.4862  0.4862  0.5334  0.5334
  0.7625  0.5620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.34532364
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.47226972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14405117
  PAW double counting   =     10801.08225091   -10825.95708133
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.56134523
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35465976 eV

  energy without entropy =     -237.35465976  energy(sigma->0) =     -237.35465976


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




--------------------------------------- Iteration      1( 554)  ---------------------------------------


    POTLOK:  cpu time      1.9726: real time      1.9848
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.3480: real time     44.7108
 BZINTS: Fermi energy:   -5.515568;  120.000000 electrons
         Band energy:-0.159928E+04;  BLOECHL correction:   -0.007668
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4409: real time      4.4670
    MIXING:  cpu time      0.2835: real time      0.2850
    --------------------------------------------
      LOOP:  cpu time     51.0585: real time     51.4611

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.2317374E-02  (-0.7639828E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5093691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.409400      0.000000     -0.666929 electrons x Angstroem
 Tr[quadrupol]     -1413.496121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171101 eV
 added-field ion interaction         16.032767 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10805E-01    rms(broyden)= 0.10805E-01
  rms(prec ) = 0.11313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7918
  5.3934  4.9509  4.9509  4.0992  4.0992  3.8124  3.8124  3.4181  1.1299  3.0434
  3.0434  2.5445  2.5445  2.7102  2.7102  1.5902  1.5902  2.2555  2.0634  2.0634
  1.7477  1.7477  1.3061  0.9976  0.9976  0.7726  0.7726  1.0736  0.1166  0.1166
  0.0256  0.0256  0.0008  0.8020  0.8020  0.7236  0.6102  0.6102  0.5727  0.3378
  0.3378  0.4744  0.2501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.30619905
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.70748962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14244223
  PAW double counting   =     10801.10982593   -10825.98461196
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.28311881
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35234239 eV

  energy without entropy =     -237.35234239  energy(sigma->0) =     -237.35234239


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




--------------------------------------- Iteration      1( 555)  ---------------------------------------


    POTLOK:  cpu time      1.9900: real time      2.0008
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     47.6661: real time     48.0287
 BZINTS: Fermi energy:   -5.516401;  120.000000 electrons
         Band energy:-0.159911E+04;  BLOECHL correction:   -0.009529
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4722: real time      4.4995
    MIXING:  cpu time      0.2881: real time      0.2898
    --------------------------------------------
      LOOP:  cpu time     54.4303: real time     54.8328

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.6362102E-02  (-0.3098376E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5004655 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.426089      0.000000     -0.674826 electrons x Angstroem
 Tr[quadrupol]     -1415.088323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175176 eV
 added-field ion interaction         16.222607 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51114E-01    rms(broyden)= 0.51114E-01
  rms(prec ) = 0.61029E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7498
  5.4766  4.9393  4.9393  3.9102  3.9102  1.2957  3.3714  3.3714  3.2672  3.2672
  3.2698  2.4809  2.4809  2.7325  2.7325  2.2543  2.0585  2.0585  1.4275  1.4275
  1.7936  1.7936  0.4007  0.4007  0.7945  0.7945  1.3018  1.0521  1.0521  1.1018
  0.0194  0.0194  0.0003  0.0805  0.8134  0.8134  0.7516  0.5084  0.5084  0.5923
  0.5923  0.5651  0.3176  0.2519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.49196296
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.06799810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13807315
  PAW double counting   =     10801.04550272   -10825.91976544
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.11089058
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35870449 eV

  energy without entropy =     -237.35870449  energy(sigma->0) =     -237.35870449


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




--------------------------------------- Iteration      1( 556)  ---------------------------------------


    POTLOK:  cpu time      1.9932: real time      2.0059
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     47.9716: real time     48.3418
 BZINTS: Fermi energy:   -5.520184;  120.000000 electrons
         Band energy:-0.159953E+04;  BLOECHL correction:   -0.008494
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      4.4640: real time      4.4922
    MIXING:  cpu time      0.2747: real time      0.2760
    --------------------------------------------
      LOOP:  cpu time     54.7169: real time     55.1294

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2258696E-02  (-0.2601639E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5020311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.424914      0.000000     -0.674270 electrons x Angstroem
 Tr[quadrupol]     -1414.729412

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174888 eV
 added-field ion interaction         16.209240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42237E-01    rms(broyden)= 0.42237E-01
  rms(prec ) = 0.50814E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7172
  5.4831  5.0033  5.0033  4.0858  4.0858  1.8688  3.2625  3.0707  3.0707  2.3888
  2.3888  2.7591  2.6259  2.0709  1.3022  1.3022  1.9012  1.7558  1.7558  0.4871
  0.4871  1.3515  1.3515  1.3170  1.3170  1.0782  1.0782  1.0432  0.5443  0.5443
  0.0195  0.0195  0.0013  0.0530  0.1336  0.2751  0.4729  0.4729  0.6463  0.8099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.47888522
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.63776969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13732312
  PAW double counting   =     10801.03902283   -10825.91325753
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.52506055
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35644579 eV

  energy without entropy =     -237.35644579  energy(sigma->0) =     -237.35644579


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




--------------------------------------- Iteration      1( 557)  ---------------------------------------


    POTLOK:  cpu time      1.9923: real time      2.0028
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     47.9988: real time     48.4681
 BZINTS: Fermi energy:   -5.517771;  120.000000 electrons
         Band energy:-0.159897E+04;  BLOECHL correction:   -0.008958
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      4.4421: real time      4.4787
    MIXING:  cpu time      0.2596: real time      0.2622
    --------------------------------------------
      LOOP:  cpu time     54.7071: real time     55.2263

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1004758E-02  (-0.8908313E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5018533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.426498      0.000000     -0.675019 electrons x Angstroem
 Tr[quadrupol]     -1415.281303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175277 eV
 added-field ion interaction         16.227257 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42173E-01    rms(broyden)= 0.42173E-01
  rms(prec ) = 0.51943E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6741
  5.0155  5.0155  4.5436  4.0576  4.0576  1.9842  3.2027  3.2027  3.0767  2.3987
  2.3987  2.6000  2.6000  2.6685  2.0080  1.2184  1.2184  1.6690  1.6690  1.3681
  1.3681  1.4963  1.3669  1.3669  0.3409  0.3409  0.9454  0.9454  0.1687  0.2795
  0.2795  0.5789  0.5789  0.0002  0.0119  0.0478  0.1505  0.4594  0.4594  0.7409
  0.7409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.49651318
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.21245226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13601878
  PAW double counting   =     10801.03640191   -10825.91049221
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.96785075
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35745055 eV

  energy without entropy =     -237.35745055  energy(sigma->0) =     -237.35745055


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




--------------------------------------- Iteration      1( 558)  ---------------------------------------


    POTLOK:  cpu time      1.9842: real time      2.0087
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.6206: real time     44.9822
 BZINTS: Fermi energy:   -5.514291;  120.000000 electrons
         Band energy:-0.159888E+04;  BLOECHL correction:   -0.011065
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4588: real time      4.4879
    MIXING:  cpu time      0.2721: real time      0.2738
    --------------------------------------------
      LOOP:  cpu time     51.3499: real time     51.7669

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.9557411E-02  (-0.1829597E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4949671 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.431265      0.000000     -0.677275 electrons x Angstroem
 Tr[quadrupol]     -1415.485414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176450 eV
 added-field ion interaction         16.281491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67181E-01    rms(broyden)= 0.67181E-01
  rms(prec ) = 0.84030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6792
  5.1492  5.1492  4.0298  4.0298  4.1168  1.5778  3.3078  3.3078  2.5662  2.5662
  2.9535  2.8649  2.8649  2.5411  2.0528  2.0528  1.9878  1.2418  1.2418  1.4980
  1.4006  1.4006  1.1487  1.1487  0.3509  0.3509  0.8387  0.8387  0.9939  0.9939
  0.1533  0.5473  0.5473  0.7040  0.7040  0.0160  0.0003  0.1940  0.1940  0.4166
  0.4166  0.0651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.54957333
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.36637250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13612427
  PAW double counting   =     10801.02416268   -10825.89823570
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.87667086
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36700796 eV

  energy without entropy =     -237.36700796  energy(sigma->0) =     -237.36700796


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




--------------------------------------- Iteration      1( 559)  ---------------------------------------


    POTLOK:  cpu time      1.9866: real time      1.9975
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     46.7458: real time     47.0921
 BZINTS: Fermi energy:   -5.513958;  120.000000 electrons
         Band energy:-0.159891E+04;  BLOECHL correction:   -0.011914
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4778: real time      4.5047
    MIXING:  cpu time      0.2788: real time      0.2803
    --------------------------------------------
      LOOP:  cpu time     53.5034: real time     53.8890

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2425422E-02  (-0.6728838E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4919880 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.431923      0.000000     -0.677587 electrons x Angstroem
 Tr[quadrupol]     -1415.488283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176613 eV
 added-field ion interaction         16.288972 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80976E-01    rms(broyden)= 0.80976E-01
  rms(prec ) = 0.99981E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6550
  5.0999  5.0999  3.9971  3.9971  4.1858  1.5222  3.2465  3.2465  2.5244  2.5244
  2.9090  2.9090  2.9603  2.4424  2.4424  1.9987  1.9987  1.2500  1.2500  1.7122
  1.4877  1.4877  1.1699  1.1699  0.2831  0.2543  0.2543  1.0010  1.0010  0.8171
  0.8171  0.5830  0.5830  0.0259  0.0002  0.1581  0.1581  0.3286  0.3286  0.7852
  0.6651  0.4292  0.0588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.55689182
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.34664689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13668855
  PAW double counting   =     10801.02135657   -10825.89545570
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.90667855
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36943338 eV

  energy without entropy =     -237.36943338  energy(sigma->0) =     -237.36943338


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




--------------------------------------- Iteration      1( 560)  ---------------------------------------


    POTLOK:  cpu time      1.9906: real time      2.0011
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     42.2519: real time     42.5746
 BZINTS: Fermi energy:   -5.514170;  120.000000 electrons
         Band energy:-0.159883E+04;  BLOECHL correction:   -0.011444
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4636: real time      4.4901
    MIXING:  cpu time      0.2910: real time      0.2927
    --------------------------------------------
      LOOP:  cpu time     49.0109: real time     49.3723

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.3026981E-03  (-0.8850969E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4958336 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.431946      0.000000     -0.677598 electrons x Angstroem
 Tr[quadrupol]     -1415.597996

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176618 eV
 added-field ion interaction         16.289234 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79396E-01    rms(broyden)= 0.79396E-01
  rms(prec ) = 0.94352E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6529
  5.5371  4.5967  4.5967  3.9538  3.9538  1.3451  3.3093  3.0869  3.0869  2.4357
  2.4357  1.0170  1.0170  2.6415  2.6415  2.3526  2.3526  2.0948  2.0948  1.4714
  1.4714  1.7392  1.5182  1.2077  1.2077  1.2729  1.2729  0.1311  0.0005  0.0213
  0.0580  0.0580  0.4678  0.4678  0.1958  0.1958  0.2285  0.6405  0.6405  0.9668
  0.7106  0.7106  0.7622  0.7622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.55714844
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.42226205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13645446
  PAW double counting   =     10801.01727676   -10825.89136767
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.83079142
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36913069 eV

  energy without entropy =     -237.36913069  energy(sigma->0) =     -237.36913069


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




--------------------------------------- Iteration      1( 561)  ---------------------------------------


    POTLOK:  cpu time      1.9900: real time      2.0006
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     39.5483: real time     39.8402
 BZINTS: Fermi energy:   -5.513868;  120.000000 electrons
         Band energy:-0.159879E+04;  BLOECHL correction:   -0.011479
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4633: real time      4.4951
    MIXING:  cpu time      0.2709: real time      0.2726
    --------------------------------------------
      LOOP:  cpu time     46.2864: real time     46.6225

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2987270E-03  (-0.7129938E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4958165 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.431989      0.000000     -0.677618 electrons x Angstroem
 Tr[quadrupol]     -1415.602276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176629 eV
 added-field ion interaction         16.289730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79579E-01    rms(broyden)= 0.79579E-01
  rms(prec ) = 0.94528E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6094
  5.6520  4.0150  4.0150  4.1552  3.2850  3.2850  3.0193  2.7852  2.7852  1.2137
  1.2137  0.8440  2.3525  2.3525  1.7181  1.7181  1.8204  1.8204  1.8246  1.6761
  1.6761  1.6236  1.3228  1.3228  1.0106  1.0106  0.4898  0.4898  0.6964  0.6964
  0.6012  0.6012  0.0102  0.0007  0.0254  0.1406  0.1406  0.2696  0.3494  0.3494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.55763369
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.45960907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13646354
  PAW double counting   =     10801.01356432   -10825.88764881
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.79424388
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36942941 eV

  energy without entropy =     -237.36942941  energy(sigma->0) =     -237.36942941


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




--------------------------------------- Iteration      1( 562)  ---------------------------------------


    POTLOK:  cpu time      1.9855: real time      1.9981
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.0319: real time     44.3702
 BZINTS: Fermi energy:   -5.518120;  120.000000 electrons
         Band energy:-0.159895E+04;  BLOECHL correction:   -0.009509
       DOS:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      4.4536: real time      4.4797
    MIXING:  cpu time      0.2635: real time      0.2648
    --------------------------------------------
      LOOP:  cpu time     50.7488: real time     51.1271

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.3261430E-02  (-0.6626273E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4956522 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.429147      0.000000     -0.676273 electrons x Angstroem
 Tr[quadrupol]     -1415.552061

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175929 eV
 added-field ion interaction         16.257397 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58744E-01    rms(broyden)= 0.58744E-01
  rms(prec ) = 0.76464E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5639
  5.5516  4.3034  4.3034  3.4243  3.4243  3.2780  2.9564  2.6364  2.6364  1.1909
  1.1909  1.8165  1.8165  2.1789  2.1789  2.3162  1.6784  1.6784  1.7353  1.7353
  1.8020  1.6780  0.5027  1.2057  0.8952  0.8952  0.9497  0.6659  0.6659  0.5511
  0.5511  0.3336  0.3336  0.0842  0.3173  0.2652  0.2652  0.0028  0.0532  0.0532
  0.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.52600095
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.26562870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13315772
  PAW double counting   =     10801.03746886   -10825.91142267
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.95015495
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36616798 eV

  energy without entropy =     -237.36616798  energy(sigma->0) =     -237.36616798


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




--------------------------------------- Iteration      1( 563)  ---------------------------------------


    POTLOK:  cpu time      1.9833: real time      1.9944
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     46.1885: real time     46.6249
 BZINTS: Fermi energy:   -5.518300;  120.000000 electrons
         Band energy:-0.159896E+04;  BLOECHL correction:   -0.009459
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4647: real time      4.4931
    MIXING:  cpu time      0.2693: real time      0.2720
    --------------------------------------------
      LOOP:  cpu time     52.9196: real time     53.3983

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.4960177E-03  (-0.2861631E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.4956657 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.428007      0.000000     -0.675734 electrons x Angstroem
 Tr[quadrupol]     -1415.371140

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175648 eV
 added-field ion interaction         16.244430 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58428E-01    rms(broyden)= 0.58428E-01
  rms(prec ) = 0.76202E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5733
  5.5816  4.3568  4.3568  1.6489  1.6489  3.1853  3.1853  3.2412  3.2412  2.4664
  2.4664  2.4835  2.4835  1.7841  1.7841  2.3290  1.9456  1.9456  0.7336  1.8064
  1.7254  1.4978  1.4978  1.2010  0.6212  0.6212  0.8295  0.8295  0.7292  0.7180
  0.7180  0.5509  0.5509  0.2845  0.2845  0.0658  0.0658  0.0062  0.0003  0.0511
  0.1626  0.3950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.51331510
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.24005033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13313137
  PAW double counting   =     10801.03526698   -10825.90924624
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.96249963
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.36567197 eV

  energy without entropy =     -237.36567197  energy(sigma->0) =     -237.36567197


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




--------------------------------------- Iteration      1( 564)  ---------------------------------------


    POTLOK:  cpu time      1.9778: real time      1.9900
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     47.9597: real time     48.3215
 BZINTS: Fermi energy:   -5.521799;  120.000000 electrons
         Band energy:-0.159923E+04;  BLOECHL correction:   -0.008409
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4425: real time      4.4708
    MIXING:  cpu time      0.2819: real time      0.2834
    --------------------------------------------
      LOOP:  cpu time     54.6759: real time     55.0797

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.8732947E-02  (-0.1826730E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5039734 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.419447      0.000000     -0.671683 electrons x Angstroem
 Tr[quadrupol]     -1414.734875

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173549 eV
 added-field ion interaction         16.147056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31790E-01    rms(broyden)= 0.31790E-01
  rms(prec ) = 0.39427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6049
  5.5690  4.3668  4.3668  4.0659  2.0298  2.0298  3.3399  3.1870  2.7371  2.7371
  2.8135  1.9384  1.9384  2.2522  2.2522  2.3072  0.7349  0.7349  1.8363  1.8363
  1.7494  1.7494  1.4943  1.4943  1.3107  1.3107  0.5726  0.5726  0.7300  0.7300
  0.0086  0.0008  0.0248  0.1504  0.1504  0.1646  0.2617  0.7080  0.7080  0.5371
  0.5371  0.4166  0.5563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.41804046
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.86636323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13333412
  PAW double counting   =     10801.01139003   -10825.88549426
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.23225694
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35693902 eV

  energy without entropy =     -237.35693902  energy(sigma->0) =     -237.35693902


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




--------------------------------------- Iteration      1( 565)  ---------------------------------------


    POTLOK:  cpu time      1.9759: real time      1.9866
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     46.4499: real time     46.7961
 BZINTS: Fermi energy:   -5.527146;  120.000000 electrons
         Band energy:-0.160019E+04;  BLOECHL correction:   -0.007976
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4491: real time      4.4749
    MIXING:  cpu time      0.2775: real time      0.2918
    --------------------------------------------
      LOOP:  cpu time     53.1662: real time     53.5633

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1529862E-02  (-0.8443150E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5052351 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.415597      0.000000     -0.669861 electrons x Angstroem
 Tr[quadrupol]     -1413.208474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172608 eV
 added-field ion interaction         16.103255 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18041E-01    rms(broyden)= 0.18040E-01
  rms(prec ) = 0.22949E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5968
  5.4593  4.3632  4.3632  4.0887  2.3136  2.3136  3.3468  3.0402  3.0402  2.7838
  2.7838  1.9824  1.9824  0.9272  0.9272  2.1873  2.1873  2.3043  1.7425  1.7425
  1.6789  1.6789  1.5722  1.5722  1.1626  1.1626  0.9824  0.9824  0.6148  0.6148
  0.0990  0.0990  0.0079  0.0023  0.0219  0.1626  0.1626  0.7134  0.4452  0.4452
  0.5933  0.5933  0.5602  0.4539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.37517990
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.86768933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13314491
  PAW double counting   =     10800.94241144   -10825.81655624
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.18631064
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35540916 eV

  energy without entropy =     -237.35540916  energy(sigma->0) =     -237.35540916


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




--------------------------------------- Iteration      1( 566)  ---------------------------------------


    POTLOK:  cpu time      1.9731: real time      1.9839
    SETDIJ:  cpu time      0.0056: real time      0.0057
     EDDAV:  cpu time     45.5721: real time     45.8985
 BZINTS: Fermi energy:   -5.532208;  120.000000 electrons
         Band energy:-0.160070E+04;  BLOECHL correction:   -0.007757
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4424: real time      4.4684
    MIXING:  cpu time      0.2739: real time      0.2752
    --------------------------------------------
      LOOP:  cpu time     52.2754: real time     52.6400

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1485993E-02  (-0.4461121E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5070013 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.410861      0.000000     -0.667620 electrons x Angstroem
 Tr[quadrupol]     -1412.153481

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171455 eV
 added-field ion interaction         16.049377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98775E-02    rms(broyden)= 0.98773E-02
  rms(prec ) = 0.12637E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5957
  5.2903  4.4843  4.4843  4.1269  4.1269  3.3098  2.8525  2.8525  1.2536  1.2536
  2.5467  1.9717  1.9717  2.1384  2.1384  1.8143  1.8143  1.8617  1.5761  1.5761
  0.4104  1.0799  1.0799  0.6703  0.6703  1.0530  1.0530  0.1281  0.1281  0.0323
  0.0114  0.0030  0.2752  0.2752  0.7611  0.6674  0.6674  0.4985  0.4985  0.4208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.32245474
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.30131509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13200176
  PAW double counting   =     10800.88201993   -10825.75621596
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.69727935
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35392316 eV

  energy without entropy =     -237.35392316  energy(sigma->0) =     -237.35392316


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




--------------------------------------- Iteration      1( 567)  ---------------------------------------


    POTLOK:  cpu time      1.9720: real time      1.9826
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     43.7079: real time     44.0785
 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:   -5.537507;  120.054147 electrons
         Band energy:-0.160142E+04;  BLOECHL correction:   -0.004172
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      4.4493: real time      4.4752
    MIXING:  cpu time      0.2585: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time     50.3998: real time     50.8084

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.4114912E-02  (-0.1362862E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5145552 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.402611      0.000000     -0.663716 electrons x Angstroem
 Tr[quadrupol]     -1410.631684

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169456 eV
 added-field ion interaction         15.955530 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23984E-01    rms(broyden)= 0.23983E-01
  rms(prec ) = 0.29326E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5728
  6.1297  4.9385  4.9385  3.5298  3.5298  3.3049  2.9518  2.9518  2.5614  1.8870
  1.8870  2.1432  2.1432  1.0214  1.0214  1.7182  1.7182  1.7791  1.5991  1.5991
  1.1055  1.1055  0.3976  1.0551  1.0551  0.6026  0.6026  0.9630  0.8677  0.6365
  0.6365  0.5093  0.5093  0.1687  0.1687  0.2230  0.2230  0.2685  0.0137  0.0137
  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.23060683
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81112.78559474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13283243
  PAW double counting   =     10800.79010672   -10825.66447488
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1601.11769541
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.34980825 eV

  energy without entropy =     -237.34980825  energy(sigma->0) =     -237.34980825


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




--------------------------------------- Iteration      1( 568)  ---------------------------------------


    POTLOK:  cpu time      1.9727: real time      1.9833
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.6950: real time     45.0279
 BZINTS: Fermi energy:   -5.524024;  120.000000 electrons
         Band energy:-0.159967E+04;  BLOECHL correction:   -0.009258
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4521: real time      4.4811
    MIXING:  cpu time      0.2723: real time      0.2741
    --------------------------------------------
      LOOP:  cpu time     51.4059: real time     51.7803

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.7118775E-02  (-0.3010792E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5032297 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.414270      0.000000     -0.669233 electrons x Angstroem
 Tr[quadrupol]     -1412.605276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172285 eV
 added-field ion interaction         16.088160 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28599E-01    rms(broyden)= 0.28599E-01
  rms(prec ) = 0.35862E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5777
  6.0938  4.9959  4.0340  2.6184  2.6184  3.3574  3.3574  3.2226  3.1021  3.1021
  2.6296  2.2111  2.2111  2.1077  1.1973  1.1973  1.6110  1.6110  1.6323  1.6323
  1.5256  1.0981  1.0981  0.5696  0.5696  1.0061  1.0061  0.8070  0.4123  0.4123
  0.6296  0.6296  0.4911  0.4911  0.1969  0.1483  0.1483  0.3144  0.0201  0.0063
  0.0282  0.1122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.36040762
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.36852899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13443340
  PAW double counting   =     10800.77555882   -10825.64977318
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.67343549
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35692703 eV

  energy without entropy =     -237.35692703  energy(sigma->0) =     -237.35692703


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




--------------------------------------- Iteration      1( 569)  ---------------------------------------


    POTLOK:  cpu time      1.9726: real time      1.9841
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     42.5436: real time     43.0729
 BZINTS: Fermi energy:   -5.529530;  120.000000 electrons
         Band energy:-0.160020E+04;  BLOECHL correction:   -0.007959
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      4.4623: real time      4.4894
    MIXING:  cpu time      0.2800: real time      0.2813
    --------------------------------------------
      LOOP:  cpu time     49.2722: real time     49.8415

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.3632976E-02  (-0.1065578E-02)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5068042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.409087      0.000000     -0.666781 electrons x Angstroem
 Tr[quadrupol]     -1411.651804

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171025 eV
 added-field ion interaction         16.029206 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11619E-01    rms(broyden)= 0.11619E-01
  rms(prec ) = 0.14379E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5700
  6.1867  5.0127  4.0372  3.5242  3.5242  2.4722  2.4722  3.2071  3.0844  3.0844
  2.6378  2.6378  2.0418  2.0418  1.5717  1.5717  1.6573  1.6573  1.5988  0.5657
  0.5657  1.0410  1.0410  1.1469  1.1469  1.0185  1.0185  0.2472  0.2472  0.6358
  0.6358  0.8457  0.6634  0.6634  0.5505  0.4338  0.4338  0.0746  0.0131  0.0044
  0.0274  0.2342  0.2342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.30271438
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.78373149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13461047
  PAW double counting   =     10800.74920502   -10825.62343217
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.19707106
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35329405 eV

  energy without entropy =     -237.35329405  energy(sigma->0) =     -237.35329405


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




--------------------------------------- Iteration      1( 570)  ---------------------------------------


    POTLOK:  cpu time      1.9689: real time      1.9793
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     42.0073: real time     42.3172
 BZINTS: Fermi energy:   -5.528968;  120.000000 electrons
         Band energy:-0.160013E+04;  BLOECHL correction:   -0.008044
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      4.4555: real time      4.4823
    MIXING:  cpu time      0.2941: real time      0.2962
    --------------------------------------------
      LOOP:  cpu time     48.7396: real time     49.0889

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.9383412E-03  (-0.3453288E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5064287 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.412791      0.000000     -0.668534 electrons x Angstroem
 Tr[quadrupol]     -1412.149830

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171925 eV
 added-field ion interaction         16.071342 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13718E-01    rms(broyden)= 0.13718E-01
  rms(prec ) = 0.16844E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5865
  6.2367  5.2237  3.9200  3.9200  4.0256  3.2878  3.0951  3.0951  2.3150  2.3150
  2.6331  2.6331  1.9865  1.9865  1.9245  1.9245  0.5686  0.5686  1.6790  1.6790
  1.3018  1.3018  1.1645  1.1645  0.7305  0.7305  1.1197  0.8465  0.8465  0.3197
  0.3197  0.0400  0.0103  0.0008  0.1673  0.1673  0.6697  0.6697  0.8263  0.2774
  0.4474  0.4474  0.6096  0.6096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.34395019
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.88976427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13452808
  PAW double counting   =     10800.76115375   -10825.63527244
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.13323850
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35423239 eV

  energy without entropy =     -237.35423239  energy(sigma->0) =     -237.35423239


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




--------------------------------------- Iteration      1( 571)  ---------------------------------------


    POTLOK:  cpu time      1.9873: real time      1.9981
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     40.7462: real time     41.0713
 BZINTS: Fermi energy:   -5.529094;  120.000000 electrons
         Band energy:-0.160018E+04;  BLOECHL correction:   -0.008013
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      4.4508: real time      4.4762
    MIXING:  cpu time      0.2718: real time      0.2731
    --------------------------------------------
      LOOP:  cpu time     47.4699: real time     47.8326

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.2497808E-03  (-0.8336329E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5064541 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411655      0.000000     -0.667996 electrons x Angstroem
 Tr[quadrupol]     -1411.961588

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171648 eV
 added-field ion interaction         16.058411 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13944E-01    rms(broyden)= 0.13944E-01
  rms(prec ) = 0.16948E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6103
  6.8305  5.2687  4.2313  4.2313  3.7279  3.7279  2.9631  2.7506  2.3108  2.3108
  2.4121  2.4121  2.0077  1.7345  1.7345  1.6927  0.9760  0.9760  0.4247  0.4247
  1.2774  1.2774  1.0920  1.0920  0.2078  0.1055  0.0475  0.0020  0.0115  0.1045
  0.6216  0.6216  0.5644  0.5644  0.8468  0.7631  0.7631  0.2850  0.4196  0.5969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.33129502
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.82806816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13453748
  PAW double counting   =     10800.75815565   -10825.63231348
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.18199993
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35398261 eV

  energy without entropy =     -237.35398261  energy(sigma->0) =     -237.35398261


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




--------------------------------------- Iteration      1( 572)  ---------------------------------------


    POTLOK:  cpu time      1.9798: real time      1.9902
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     40.1836: real time     40.4892
 BZINTS: Fermi energy:   -5.528978;  120.000000 electrons
         Band energy:-0.160014E+04;  BLOECHL correction:   -0.007998
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4373: real time      4.4631
    MIXING:  cpu time      0.2657: real time      0.2674
    --------------------------------------------
      LOOP:  cpu time     46.8804: real time     47.2241

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.4107481E-04  (-0.4354740E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5064241 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.411051      0.000000     -0.667710 electrons x Angstroem
 Tr[quadrupol]     -1411.943189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171502 eV
 added-field ion interaction         16.051547 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13990E-01    rms(broyden)= 0.13990E-01
  rms(prec ) = 0.17073E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6259
  6.8394  5.1194  4.1541  4.1541  4.2259  3.2211  2.8613  2.8613  2.5156  2.5156
  2.1851  2.1851  1.5955  1.5955  2.0239  2.0239  1.8591  1.5188  1.5188  0.5078
  0.9766  0.9766  0.9802  0.9802  0.9952  0.9952  0.8166  0.8166  0.5485  0.5485
  0.0970  0.1581  0.1581  0.0210  0.0009  0.0110  0.3270  0.3270  0.6423  0.4175
  0.3855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.32457790
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.85908755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13401140
  PAW double counting   =     10800.76736991   -10825.64155741
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.14366660
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35394154 eV

  energy without entropy =     -237.35394154  energy(sigma->0) =     -237.35394154


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




--------------------------------------- Iteration      1( 573)  ---------------------------------------


    POTLOK:  cpu time      1.9845: real time      1.9957
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     40.4884: real time     40.7800
 BZINTS: Fermi energy:   -5.528526;  120.000000 electrons
         Band energy:-0.160009E+04;  BLOECHL correction:   -0.007985
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4468: real time      4.4777
    MIXING:  cpu time      0.2713: real time      0.2730
    --------------------------------------------
      LOOP:  cpu time     47.2053: real time     47.5407

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.1376792E-03  (-0.4311324E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5063677 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.410344      0.000000     -0.667376 electrons x Angstroem
 Tr[quadrupol]     -1411.894534

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171330 eV
 added-field ion interaction         16.043503 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14284E-01    rms(broyden)= 0.14284E-01
  rms(prec ) = 0.17427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6710
  6.5605  5.5367  4.4992  4.4992  4.2055  2.6630  2.6630  3.2042  3.0755  0.9647
  2.6611  2.4372  2.4372  2.0295  2.0295  2.1421  1.9624  0.9661  0.9661  1.6692
  1.3776  1.3776  0.9998  0.9998  1.1349  1.1349  0.0611  0.0611  0.0688  0.0688
  0.0018  0.0179  0.5031  0.5031  0.7759  0.7759  0.6069  0.6069  0.6072  0.6072
  0.3602  0.3602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.31670634
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.90595259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13391112
  PAW double counting   =     10800.77028833   -10825.64449699
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.08867087
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35380386 eV

  energy without entropy =     -237.35380386  energy(sigma->0) =     -237.35380386


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




--------------------------------------- Iteration      1( 574)  ---------------------------------------


    POTLOK:  cpu time      1.9869: real time      2.0002
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     38.3310: real time     38.6274
 BZINTS: Fermi energy:   -5.526269;  120.000000 electrons
         Band energy:-0.159992E+04;  BLOECHL correction:   -0.007930
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4421: real time      4.4686
    MIXING:  cpu time      0.2825: real time      0.2843
    --------------------------------------------
      LOOP:  cpu time     45.0564: real time     45.3946

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.1190973E-02  (-0.6341584E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5061537 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.406130      0.000000     -0.665382 electrons x Angstroem
 Tr[quadrupol]     -1411.551632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170307 eV
 added-field ion interaction         15.995567 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16155E-01    rms(broyden)= 0.16155E-01
  rms(prec ) = 0.19451E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7012
  5.9079  5.9079  5.0486  5.0486  3.9529  3.9529  3.6828  3.2234  3.1802  2.6965
  2.0623  2.0623  2.2523  2.2523  1.9798  1.9798  1.7389  0.9784  0.9784  0.4002
  1.4026  1.4026  0.9297  0.9297  1.1429  1.1429  0.7721  0.7721  0.8013  0.8013
  0.7404  0.1067  0.1500  0.1500  0.0094  0.0008  0.0290  0.4823  0.4823  0.4397
  0.4397  0.3680  0.3680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.26979208
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.03052427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13482824
  PAW double counting   =     10800.76767950   -10825.64195949
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.91683975
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35261288 eV

  energy without entropy =     -237.35261288  energy(sigma->0) =     -237.35261288


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




--------------------------------------- Iteration      1( 575)  ---------------------------------------


    POTLOK:  cpu time      1.9877: real time      1.9988
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     43.2332: real time     43.5908
 BZINTS: Fermi energy:   -5.526128;  120.000000 electrons
         Band energy:-0.159992E+04;  BLOECHL correction:   -0.007921
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4398: real time      4.4689
    MIXING:  cpu time      0.2887: real time      0.2901
    --------------------------------------------
      LOOP:  cpu time     49.9633: real time     50.3625

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.4011623E-03  (-0.8525265E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5061159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.405002      0.000000     -0.664847 electrons x Angstroem
 Tr[quadrupol]     -1411.456431

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170034 eV
 added-field ion interaction         15.982727 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16460E-01    rms(broyden)= 0.16460E-01
  rms(prec ) = 0.19805E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7464
  5.8461  5.8461  5.5761  5.5761  4.1783  4.1783  3.7619  3.1837  3.0604  2.6812
  2.0776  2.0776  2.2709  2.2709  2.1637  1.2723  1.2723  1.9763  0.4799  0.9760
  0.9760  1.7344  1.4633  1.4633  0.9657  0.9657  0.1037  0.1246  0.1246  0.0079
  0.0006  0.0498  1.1026  1.1026  0.5107  0.5107  0.6816  0.6816  0.8449  0.8449
  0.7414  0.2617  0.4682  0.3830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.25722579
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.01515249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13495869
  PAW double counting   =     10800.76152419   -10825.63579489
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.91938383
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35221172 eV

  energy without entropy =     -237.35221172  energy(sigma->0) =     -237.35221172


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




--------------------------------------- Iteration      1( 576)  ---------------------------------------


    POTLOK:  cpu time      1.9882: real time      1.9985
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     38.0263: real time     38.3243
 BZINTS: Fermi energy:   -5.525996;  120.000000 electrons
         Band energy:-0.159990E+04;  BLOECHL correction:   -0.007915
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      4.4424: real time      4.4702
    MIXING:  cpu time      0.2743: real time      0.2756
    --------------------------------------------
      LOOP:  cpu time     44.7450: real time     45.0826

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.2275382E-04  (-0.2964504E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5061285 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.404900      0.000000     -0.664799 electrons x Angstroem
 Tr[quadrupol]     -1411.416364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170010 eV
 added-field ion interaction         15.981572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16337E-01    rms(broyden)= 0.16337E-01
  rms(prec ) = 0.19674E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7649
  6.3229  6.3229  6.2281  4.5478  4.5478  3.4999  3.4999  3.0819  3.0819  2.6381
  2.3016  2.3016  2.0077  2.0077  1.6890  1.6890  0.5725  1.2090  1.2090  0.8447
  0.8447  1.4299  1.1333  0.9555  0.9555  0.1107  0.1107  0.0600  0.0084  0.0004
  0.0659  0.7994  0.7994  0.5242  0.5242  0.2650  0.6090  0.6090  0.4992  0.6891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.25609551
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.03198110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13509284
  PAW double counting   =     10800.76162667   -10825.63590688
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.90152682
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35218897 eV

  energy without entropy =     -237.35218897  energy(sigma->0) =     -237.35218897


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




--------------------------------------- Iteration      1( 577)  ---------------------------------------


    POTLOK:  cpu time      1.9830: real time      1.9950
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     40.4726: real time     40.7889
 BZINTS: Fermi energy:   -5.527147;  120.000000 electrons
         Band energy:-0.160012E+04;  BLOECHL correction:   -0.007915
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4474: real time      4.4735
    MIXING:  cpu time      0.2600: real time      0.2614
    --------------------------------------------
      LOOP:  cpu time     47.1772: real time     47.5329

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.6072134E-03  (-0.1753884E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5057458 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.408962      0.000000     -0.666721 electrons x Angstroem
 Tr[quadrupol]     -1411.090384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170994 eV
 added-field ion interaction         16.027775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18733E-01    rms(broyden)= 0.18733E-01
  rms(prec ) = 0.22381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8190
  6.7601  6.7601  6.2303  4.8710  4.8710  4.0596  3.4002  2.9736  2.9736  2.5436
  2.5436  2.4420  1.9923  1.9923  1.8849  1.3585  1.3585  1.5186  1.5186  1.4355
  0.8372  0.8372  1.0851  1.0851  0.2182  0.3629  0.3629  0.1001  0.0089  0.0015
  0.0145  0.9543  0.7811  0.7811  0.6462  0.6462  0.4922  0.4922  0.2727  0.6576
  0.4514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.30131344
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81113.86372385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13643098
  PAW double counting   =     10800.73691683   -10825.61130147
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1600.11684291
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35279618 eV

  energy without entropy =     -237.35279618  energy(sigma->0) =     -237.35279618


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




--------------------------------------- Iteration      1( 578)  ---------------------------------------


    POTLOK:  cpu time      1.9804: real time      1.9914
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     38.9553: real time     39.2449
 BZINTS: Fermi energy:   -5.520188;  120.000000 electrons
         Band energy:-0.159929E+04;  BLOECHL correction:   -0.007906
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4358: real time      4.4628
    MIXING:  cpu time      0.2727: real time      0.2740
    --------------------------------------------
      LOOP:  cpu time     45.6585: real time     45.9875

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.1788914E-04  (-0.8718375E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5019896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.405257      0.000000     -0.664969 electrons x Angstroem
 Tr[quadrupol]     -1411.376109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170096 eV
 added-field ion interaction         15.985638 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38968E-01    rms(broyden)= 0.38968E-01
  rms(prec ) = 0.46742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8033
  6.7582  6.7582  5.7196  5.4850  5.4850  3.8491  3.5826  3.1055  3.1055  2.3817
  2.3817  2.0908  2.0908  2.1822  1.9621  1.4312  1.4312  1.4388  1.4388  1.3353
  1.1164  1.1164  0.7807  0.7807  1.0166  1.0166  0.6853  0.6853  0.2574  0.2574
  0.0837  0.0837  0.0142  0.0037  0.0149  0.2319  0.5226  0.5226  0.4167  0.7284
  0.7284  0.6597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.26007489
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81114.64650645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13757958
  PAW double counting   =     10800.75769680   -10825.63203778
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1599.29399613
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35277829 eV

  energy without entropy =     -237.35277829  energy(sigma->0) =     -237.35277829


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




--------------------------------------- Iteration      1( 579)  ---------------------------------------


    POTLOK:  cpu time      1.9791: real time      1.9902
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     40.7153: real time     41.0811
 BZINTS: Fermi energy:   -5.513735;  120.000000 electrons
         Band energy:-0.159850E+04;  BLOECHL correction:   -0.007936
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4454: real time      4.4709
    MIXING:  cpu time      0.2788: real time      0.2802
    --------------------------------------------
      LOOP:  cpu time     47.4351: real time     47.8391

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.3556050E-04  (-0.2341739E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5018458 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.402438      0.000000     -0.663634 electrons x Angstroem
 Tr[quadrupol]     -1411.743531

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169414 eV
 added-field ion interaction         15.953566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40032E-01    rms(broyden)= 0.40032E-01
  rms(prec ) = 0.47967E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8008
  6.9631  6.9631  5.8272  5.2097  5.2097  4.1772  3.5775  3.1760  3.1760  2.2772
  2.2772  2.3027  2.2054  2.2054  1.9604  1.4021  1.4021  1.5628  1.5628  1.4868
  1.1626  1.1626  1.1333  1.1333  0.6126  0.6126  0.7233  0.7233  0.2649  0.2649
  0.1236  0.0297  0.0297  0.0083  0.0126  0.2348  0.4478  0.4478  0.4375  0.8475
  0.7182  0.7182  0.6609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.22868464
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.40446090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13786640
  PAW double counting   =     10800.81781866   -10825.69220714
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.50485519
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35274273 eV

  energy without entropy =     -237.35274273  energy(sigma->0) =     -237.35274273


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




--------------------------------------- Iteration      1( 580)  ---------------------------------------


    POTLOK:  cpu time      1.9754: real time      1.9875
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     43.4893: real time     43.8077
 BZINTS: Fermi energy:   -5.507001;  120.000000 electrons
         Band energy:-0.159778E+04;  BLOECHL correction:   -0.008057
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4285: real time      4.4628
    MIXING:  cpu time      0.2908: real time      0.2922
    --------------------------------------------
      LOOP:  cpu time     50.1985: real time     50.5647

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.4348623E-03  (-0.2958914E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5015398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.399658      0.000000     -0.662319 electrons x Angstroem
 Tr[quadrupol]     -1412.059996

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168743 eV
 added-field ion interaction         15.921943 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43074E-01    rms(broyden)= 0.43074E-01
  rms(prec ) = 0.51365E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8133
  7.2370  7.2370  5.8694  5.1827  5.1827  4.2449  3.5804  3.1614  3.1614  2.6201
  2.6201  2.1297  2.1297  2.0717  2.0717  1.3887  1.3887  1.7377  1.5509  1.5509
  1.2359  1.2359  1.1359  1.1359  0.6647  0.6647  0.2962  0.2962  0.1398  0.6820
  0.6820  0.0085  0.0042  0.0231  0.0905  0.2374  0.7112  0.7112  0.7640  0.7640
  0.4702  0.4702  0.5626  0.6830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.19773289
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.10136671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13865349
  PAW double counting   =     10800.90384419   -10825.77827110
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.77731142
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35230787 eV

  energy without entropy =     -237.35230787  energy(sigma->0) =     -237.35230787


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




--------------------------------------- Iteration      1( 581)  ---------------------------------------


    POTLOK:  cpu time      1.9760: real time      1.9865
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     44.0450: real time     44.3834
 BZINTS: Fermi energy:   -5.505995;  120.000000 electrons
         Band energy:-0.159757E+04;  BLOECHL correction:   -0.008034
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.5426: real time      4.5757
    MIXING:  cpu time      0.2767: real time      0.2792
    --------------------------------------------
      LOOP:  cpu time     50.8540: real time     51.2386

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.8823150E-03  (-0.3459599E-03)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5082481 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.397650      0.000000     -0.661369 electrons x Angstroem
 Tr[quadrupol]     -1412.165523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168259 eV
 added-field ion interaction         15.899096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20302E-01    rms(broyden)= 0.20302E-01
  rms(prec ) = 0.21726E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7558
  6.4628  6.4628  5.2756  4.8388  4.8388  4.6197  2.6817  2.6817  2.6779  2.6779
  2.6459  2.6087  1.4166  1.4166  1.8272  1.6475  1.6475  1.2534  1.2534  1.0268
  1.0268  0.2126  0.2126  1.0234  1.0234  1.0922  0.6589  0.6589  0.8615  0.8615
  0.6190  0.6190  0.1501  0.1501  0.0119  0.0084  0.0238  0.2760  0.2760  0.5063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.17536937
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.28146408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13904192
  PAW double counting   =     10800.94317379   -10825.81760222
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.57435515
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35142555 eV

  energy without entropy =     -237.35142555  energy(sigma->0) =     -237.35142555


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




--------------------------------------- Iteration      1( 582)  ---------------------------------------


    POTLOK:  cpu time      1.9731: real time      1.9917
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.4564: real time     43.8092
 BZINTS: Fermi energy:   -5.509152;  120.000000 electrons
         Band energy:-0.159782E+04;  BLOECHL correction:   -0.007810
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4258: real time      4.4625
    MIXING:  cpu time      0.2630: real time      0.2648
    --------------------------------------------
      LOOP:  cpu time     50.1324: real time     50.5426

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.2385313E-03  (-0.1242001E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5097206 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398399      0.000000     -0.661723 electrons x Angstroem
 Tr[quadrupol]     -1412.171644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168440 eV
 added-field ion interaction         15.907622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11640E-01    rms(broyden)= 0.11640E-01
  rms(prec ) = 0.12139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7525
  6.5894  6.5894  5.2784  4.7333  4.7333  4.6393  2.6987  2.6987  2.6673  2.6673
  2.4614  2.4614  1.8418  1.8418  1.8392  1.4877  1.4877  1.4676  1.4676  0.8421
  0.8421  1.3293  0.1882  0.1882  1.0471  0.9239  0.9239  0.6491  0.6491  0.0053
  0.0053  0.0205  0.1822  0.1822  0.3966  0.3966  0.8015  0.8015  0.6662  0.6662
  0.4939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18371471
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.03986728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13896259
  PAW double counting   =     10800.99656276   -10825.87107222
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.82437544
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35166409 eV

  energy without entropy =     -237.35166409  energy(sigma->0) =     -237.35166409


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




--------------------------------------- Iteration      1( 583)  ---------------------------------------


    POTLOK:  cpu time      1.9715: real time      1.9822
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     41.6616: real time     41.9618
 BZINTS: Fermi energy:   -5.508442;  120.000000 electrons
         Band energy:-0.159770E+04;  BLOECHL correction:   -0.007781
       DOS:  cpu time      0.0077: real time      0.0078
    CHARGE:  cpu time      4.4391: real time      4.4659
    MIXING:  cpu time      0.2701: real time      0.2715
    --------------------------------------------
      LOOP:  cpu time     48.3554: real time     48.6945

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2784795E-04  (-0.2306870E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5100327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398152      0.000000     -0.661606 electrons x Angstroem
 Tr[quadrupol]     -1412.290189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168380 eV
 added-field ion interaction         15.904806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10639E-01    rms(broyden)= 0.10639E-01
  rms(prec ) = 0.11165E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7480
  6.9743  6.9743  5.3025  4.5576  4.5576  4.5706  2.9096  2.7339  2.7339  2.6136
  2.4765  2.4765  1.8970  1.8970  1.5090  1.5090  1.7752  1.4658  1.4658  0.8837
  0.8837  1.2710  0.2154  0.2154  0.6674  0.6674  1.0680  1.0680  0.0144  0.0013
  0.0042  0.1955  0.1955  0.3768  0.3768  0.9285  0.7941  0.7941  0.4640  0.6686
  0.6686  0.5953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18095828
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.15719063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13914364
  PAW double counting   =     10801.02799356   -10825.90250151
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.70450608
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35169193 eV

  energy without entropy =     -237.35169193  energy(sigma->0) =     -237.35169193


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




--------------------------------------- Iteration      1( 584)  ---------------------------------------


    POTLOK:  cpu time      1.9703: real time      1.9806
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     35.9115: real time     36.2017
 BZINTS: Fermi energy:   -5.508263;  120.000000 electrons
         Band energy:-0.159767E+04;  BLOECHL correction:   -0.007791
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      4.4459: real time      4.4760
    MIXING:  cpu time      0.2820: real time      0.2837
    --------------------------------------------
      LOOP:  cpu time     42.6241: real time     42.9564

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.3265227E-04  (-0.2882853E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5100550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.398161      0.000000     -0.661611 electrons x Angstroem
 Tr[quadrupol]     -1412.302627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168382 eV
 added-field ion interaction         15.904912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10622E-01    rms(broyden)= 0.10622E-01
  rms(prec ) = 0.11141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7482
  6.9857  6.9857  5.4736  4.5203  4.5203  4.5788  2.9389  2.7282  2.7282  2.6413
  2.4083  2.4083  1.8229  1.8229  1.8612  1.8612  1.7900  1.0720  1.0720  1.2617
  1.2617  0.2427  0.2427  1.2956  0.7054  0.7054  0.0004  0.0148  0.0148  0.1251
  0.1251  0.4036  0.4036  1.0621  1.0621  1.0436  1.0436  0.6619  0.6619  0.7774
  0.7774  0.4585  0.6039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.18106200
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.18904407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13915377
  PAW double counting   =     10801.03319681   -10825.90770186
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.67280204
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35172459 eV

  energy without entropy =     -237.35172459  energy(sigma->0) =     -237.35172459


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




--------------------------------------- Iteration      1( 585)  ---------------------------------------


    POTLOK:  cpu time      1.9683: real time      1.9833
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     38.3546: real time     38.6446
 BZINTS: Fermi energy:   -5.508234;  120.000000 electrons
         Band energy:-0.159769E+04;  BLOECHL correction:   -0.007391
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4643: real time      4.4894
    MIXING:  cpu time      0.2876: real time      0.2895
    --------------------------------------------
      LOOP:  cpu time     45.0885: real time     45.4206

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.3612912E-03  (-0.3342002E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5111196 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.395810      0.000000     -0.660498 electrons x Angstroem
 Tr[quadrupol]     -1411.993965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167817 eV
 added-field ion interaction         15.878173 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97732E-02    rms(broyden)= 0.97731E-02
  rms(prec ) = 0.11577E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7730
  7.0438  7.0438  5.2004  4.4363  4.4363  4.1993  4.1993  2.5457  2.5457  2.8857
  2.6908  2.4746  2.4746  2.3995  1.5231  1.5231  1.6983  1.6983  1.7002  0.3002
  1.0226  1.0226  1.0544  1.0544  1.2918  1.1519  0.6650  0.6650  0.0530  0.0530
  0.0124  0.0124  0.0404  0.3847  0.3847  0.2309  0.7398  0.7398  0.8961  0.8477
  0.8477  0.7416  0.4824  0.5977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.15488938
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.14613915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13945501
  PAW double counting   =     10801.03222554   -10825.90677991
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.68942497
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35136330 eV

  energy without entropy =     -237.35136330  energy(sigma->0) =     -237.35136330


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




--------------------------------------- Iteration      1( 586)  ---------------------------------------


    POTLOK:  cpu time      1.9693: real time      1.9797
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     40.7954: real time     41.1136
 BZINTS: Fermi energy:   -5.505302;  120.000000 electrons
         Band energy:-0.159741E+04;  BLOECHL correction:   -0.007555
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4425: real time      4.4690
    MIXING:  cpu time      0.2734: real time      0.2751
    --------------------------------------------
      LOOP:  cpu time     47.4946: real time     47.8515

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.1648082E-03  (-0.4693541E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5106931 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.395265      0.000000     -0.660240 electrons x Angstroem
 Tr[quadrupol]     -1412.011568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167686 eV
 added-field ion interaction         15.871965 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10179E-01    rms(broyden)= 0.10179E-01
  rms(prec ) = 0.11357E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8357
  9.5266  5.6986  5.6986  4.6356  4.6356  4.6399  3.1505  2.9947  2.9947  1.8689
  1.8689  2.3754  2.0154  2.0154  1.9213  0.2554  0.2554  1.6425  0.9838  0.9838
  1.1871  1.1871  1.3313  1.3313  0.0050  0.0050  0.0107  0.1063  1.0047  1.0047
  0.8096  0.8096  0.4740  0.4740  0.3163  0.4656  0.5981  0.5981  0.8076  0.7398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.14881220
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.42314595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14031762
  PAW double counting   =     10801.05285631   -10825.92744623
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.40733286
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35152810 eV

  energy without entropy =     -237.35152810  energy(sigma->0) =     -237.35152810


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




--------------------------------------- Iteration      1( 587)  ---------------------------------------


    POTLOK:  cpu time      1.9667: real time      1.9780
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     43.1275: real time     43.4911
 BZINTS: Fermi energy:   -5.508754;  120.000000 electrons
         Band energy:-0.159775E+04;  BLOECHL correction:   -0.007081
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      4.4532: real time      4.4800
    MIXING:  cpu time      0.2595: real time      0.2614
    --------------------------------------------
      LOOP:  cpu time     49.8209: real time     50.2245

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.5042580E-03  (-0.5651278E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5122467 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.390294      0.000000     -0.657888 electrons x Angstroem
 Tr[quadrupol]     -1411.150514

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166493 eV
 added-field ion interaction         15.815423 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11401E-01    rms(broyden)= 0.11401E-01
  rms(prec ) = 0.15196E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8302
  9.5313  6.1661  6.1661  4.6260  4.5457  4.5457  3.0846  3.0846  3.0559  2.3674
  2.3674  1.6834  1.6834  2.2776  0.3574  1.6627  1.6627  1.2665  1.2665  1.3394
  1.1619  1.1619  0.6919  0.6919  0.1057  0.1057  0.0037  0.0037  0.0623  1.0971
  1.0971  0.8344  0.8344  0.2567  0.4491  0.4491  0.5223  0.5979  0.5979  0.7873
  0.7873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.09346236
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.02181788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13965941
  PAW double counting   =     10800.95087691   -10825.82548674
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.75212870
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35102385 eV

  energy without entropy =     -237.35102385  energy(sigma->0) =     -237.35102385


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




--------------------------------------- Iteration      1( 588)  ---------------------------------------


    POTLOK:  cpu time      1.9635: real time      1.9764
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     49.1346: real time     49.5184
 BZINTS: Fermi energy:   -5.511311;  120.000000 electrons
         Band energy:-0.159804E+04;  BLOECHL correction:   -0.007053
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4522: real time      4.4786
    MIXING:  cpu time      0.2719: real time      0.2732
    --------------------------------------------
      LOOP:  cpu time     55.8363: real time     56.2607

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3063114E-04  (-0.1181995E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5122871 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.390146      0.000000     -0.657818 electrons x Angstroem
 Tr[quadrupol]     -1410.945423

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166457 eV
 added-field ion interaction         15.813732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11288E-01    rms(broyden)= 0.11288E-01
  rms(prec ) = 0.15219E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8230
  9.5811  6.1996  6.1996  4.3968  4.3968  4.0917  3.9697  3.1738  2.7595  2.7595
  2.2007  2.2007  1.6780  1.6780  2.0221  0.6147  1.5545  1.3579  1.3579  0.9963
  0.9963  1.3378  1.0031  1.0031  1.0303  1.0303  0.9962  0.8664  0.8664  0.2508
  0.2508  0.0164  0.0164  0.0009  0.0905  0.2270  0.4452  0.4452  0.5308  0.6182
  0.6182  0.7384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.09180749
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.73463665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13935251
  PAW double counting   =     10800.90428556   -10825.77885038
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.03742381
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35105448 eV

  energy without entropy =     -237.35105448  energy(sigma->0) =     -237.35105448


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




--------------------------------------- Iteration      1( 589)  ---------------------------------------


    POTLOK:  cpu time      1.9649: real time      1.9757
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     42.2581: real time     42.5779
 BZINTS: Fermi energy:   -5.512844;  120.000000 electrons
         Band energy:-0.159820E+04;  BLOECHL correction:   -0.007334
       DOS:  cpu time      0.0080: real time      0.0081
    CHARGE:  cpu time      4.4411: real time      4.4727
    MIXING:  cpu time      0.2777: real time      0.2794
    --------------------------------------------
      LOOP:  cpu time     48.9555: real time     49.3194

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.4590072E-03  (-0.9928061E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5111081 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393208      0.000000     -0.659267 electrons x Angstroem
 Tr[quadrupol]     -1411.103332

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167192 eV
 added-field ion interaction         15.848569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77975E-02    rms(broyden)= 0.77974E-02
  rms(prec ) = 0.10184E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8160
  8.5085  6.5814  6.5814  4.8910  4.2051  4.2051  3.7596  3.2370  2.9246  2.8181
  2.8181  2.3973  1.3888  1.3888  1.9848  0.4932  1.4207  1.4207  1.5688  1.1891
  1.1891  1.3826  1.3826  0.9389  0.9389  0.9548  0.9548  0.9055  0.9055  0.0389
  0.0389  0.0001  0.0375  0.0991  0.2057  0.5065  0.5065  0.4069  0.4069  0.7200
  0.6449  0.6449  0.4948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.12591027
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.60822619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13898372
  PAW double counting   =     10800.87873398   -10825.75326899
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.19805707
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35151348 eV

  energy without entropy =     -237.35151348  energy(sigma->0) =     -237.35151348


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




--------------------------------------- Iteration      1( 590)  ---------------------------------------


    POTLOK:  cpu time      1.9621: real time      1.9751
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     41.7222: real time     42.0276
 BZINTS: Fermi energy:   -5.513029;  120.000000 electrons
         Band energy:-0.159821E+04;  BLOECHL correction:   -0.007346
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      4.4447: real time      4.4720
    MIXING:  cpu time      0.2924: real time      0.2938
    --------------------------------------------
      LOOP:  cpu time     48.4353: real time     48.7824

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2928832E-04  (-0.3459510E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5110739 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393309      0.000000     -0.659314 electrons x Angstroem
 Tr[quadrupol]     -1411.097292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167216 eV
 added-field ion interaction         15.849714 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77092E-02    rms(broyden)= 0.77092E-02
  rms(prec ) = 0.10034E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7945
  8.5474  6.5351  6.5351  4.6876  4.2470  4.2470  4.0867  3.3775  2.9445  2.9445
  2.5475  2.5475  1.4544  1.4544  1.9352  0.4469  1.4711  1.4711  1.5791  1.1957
  1.1957  1.3597  1.3597  0.9804  0.9804  0.3459  0.3459  0.9452  0.9452  0.8784
  0.8784  0.0137  0.0137  0.0026  0.1104  0.4226  0.4226  0.2054  0.7268  0.6234
  0.6234  0.3734  0.3946  0.5535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.12703074
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.59467600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13889919
  PAW double counting   =     10800.87418633   -10825.74872146
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.21267236
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35154277 eV

  energy without entropy =     -237.35154277  energy(sigma->0) =     -237.35154277


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




--------------------------------------- Iteration      1( 591)  ---------------------------------------


    POTLOK:  cpu time      1.9670: real time      1.9781
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     37.1450: real time     37.4284
 BZINTS: Fermi energy:   -5.513133;  120.000000 electrons
         Band energy:-0.159822E+04;  BLOECHL correction:   -0.007355
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4422: real time      4.4690
    MIXING:  cpu time      0.2711: real time      0.2727
    --------------------------------------------
      LOOP:  cpu time     43.8393: real time     44.1623

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.5268619E-05  (-0.6159103E-07)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5110668 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393449      0.000000     -0.659381 electrons x Angstroem
 Tr[quadrupol]     -1411.113139

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167249 eV
 added-field ion interaction         15.851312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77110E-02    rms(broyden)= 0.77110E-02
  rms(prec ) = 0.99870E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8505
 10.2140  5.8940  5.8940  5.3706  4.1149  4.1149  3.7478  3.6366  2.8188  2.8188
  2.6633  2.1043  1.5300  1.5300  1.6860  1.4830  0.6255  0.6255  0.1580  1.0555
  1.0555  1.1055  1.1055  0.0902  0.0902  0.0035  0.0035  0.3329  0.3329  0.8010
  0.8010  0.9988  0.5993  0.5993  0.8802  0.6985  0.6985  0.7367  0.5438  0.4599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.12859511
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.59332005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13879312
  PAW double counting   =     10800.87861451   -10825.75315860
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.21547240
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35153750 eV

  energy without entropy =     -237.35153750  energy(sigma->0) =     -237.35153750


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




--------------------------------------- Iteration      1( 592)  ---------------------------------------


    POTLOK:  cpu time      1.9601: real time      1.9743
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     42.5594: real time     42.8940
 BZINTS: Fermi energy:   -5.509913;  120.000000 electrons
         Band energy:-0.159773E+04;  BLOECHL correction:   -0.007186
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      4.4494: real time      4.4762
    MIXING:  cpu time      0.2609: real time      0.2622
    --------------------------------------------
      LOOP:  cpu time     49.2441: real time     49.6210

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2492578E-03  (-0.2455461E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5113368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393631      0.000000     -0.659467 electrons x Angstroem
 Tr[quadrupol]     -1411.520309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167293 eV
 added-field ion interaction         15.853378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90457E-02    rms(broyden)= 0.90457E-02
  rms(prec ) = 0.11090E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8595
  9.9933  6.3382  6.3382  5.1560  4.0097  4.0097  3.8399  3.8399  3.0570  2.9462
  2.4446  1.9565  1.7984  1.7984  1.5704  1.5704  1.2977  1.2977  0.2405  0.2405
  0.6772  0.6772  1.2602  0.9049  0.9049  0.0166  0.0035  0.0035  0.2225  0.2225
  0.6794  0.6794  0.5274  0.5274  0.7757  0.7757  0.8634  0.8634  0.8031  0.4976
  0.6120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13061770
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.08082991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13968658
  PAW double counting   =     10801.04427372   -10825.91898102
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.73096462
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35178676 eV

  energy without entropy =     -237.35178676  energy(sigma->0) =     -237.35178676


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




--------------------------------------- Iteration      1( 593)  ---------------------------------------


    POTLOK:  cpu time      1.9649: real time      1.9754
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     46.1861: real time     46.5286
 BZINTS: Fermi energy:   -5.509807;  120.000000 electrons
         Band energy:-0.159771E+04;  BLOECHL correction:   -0.007180
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      4.4536: real time      4.4795
    MIXING:  cpu time      0.2682: real time      0.2698
    --------------------------------------------
      LOOP:  cpu time     52.8864: real time     53.2668

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.7626619E-05  (-0.1067778E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5113359 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393643      0.000000     -0.659473 electrons x Angstroem
 Tr[quadrupol]     -1411.531940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167296 eV
 added-field ion interaction         15.853518 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90839E-02    rms(broyden)= 0.90839E-02
  rms(prec ) = 0.11117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8278
 10.1924  6.3132  6.3132  5.2379  4.3878  4.3878  3.6501  3.6501  3.1467  2.8807
  2.4714  1.9634  1.7527  1.7527  1.5330  1.5330  1.2521  1.2521  1.0084  1.0084
  1.2755  0.1880  0.1880  0.6371  0.6371  0.0475  0.0201  0.0201  0.0011  0.2706
  0.2706  0.6815  0.6815  0.5385  0.5385  0.4905  0.6871  0.6871  0.8169  0.8169
  0.8375  0.7471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13075510
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.09893183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13973543
  PAW double counting   =     10801.04934942   -10825.92406357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.71303449
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35177913 eV

  energy without entropy =     -237.35177913  energy(sigma->0) =     -237.35177913


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




--------------------------------------- Iteration      1( 594)  ---------------------------------------


    POTLOK:  cpu time      1.9658: real time      1.9769
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time     35.3663: real time     36.0588
 BZINTS: Fermi energy:   -5.509330;  120.000000 electrons
         Band energy:-0.159767E+04;  BLOECHL correction:   -0.007292
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      4.4314: real time      4.4580
    MIXING:  cpu time      0.2820: real time      0.2834
    --------------------------------------------
      LOOP:  cpu time     42.0595: real time     42.7910

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1553284E-03  (-0.4821848E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5111070 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.393709      0.000000     -0.659504 electrons x Angstroem
 Tr[quadrupol]     -1411.602610

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167312 eV
 added-field ion interaction         15.854270 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84445E-02    rms(broyden)= 0.84445E-02
  rms(prec ) = 0.10183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8686
 10.2433  6.3867  6.3867  5.2517  4.6687  4.6687  3.8274  3.8274  3.2452  3.0079
  2.4719  2.0524  1.7654  1.7654  1.8175  1.1309  1.1309  1.3140  1.3140  1.4358
  1.3700  0.2115  0.2115  0.5994  0.5994  0.0360  0.0016  0.0016  0.2884  0.2884
  1.0061  1.0061  0.6763  0.6763  0.8515  0.8515  0.8159  0.8159  0.3887  0.3887
  0.4184  0.5667  0.5667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13149088
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.14752346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13982552
  PAW double counting   =     10801.04753317   -10825.92221601
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.66545537
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35193446 eV

  energy without entropy =     -237.35193446  energy(sigma->0) =     -237.35193446


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




--------------------------------------- Iteration      1( 595)  ---------------------------------------


    POTLOK:  cpu time      1.9657: real time      1.9766
    SETDIJ:  cpu time      0.0061: real time      0.0062
     EDDAV:  cpu time     41.9087: real time     42.2480
 BZINTS: Fermi energy:   -5.511209;  120.000000 electrons
         Band energy:-0.159793E+04;  BLOECHL correction:   -0.007491
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      4.4434: real time      4.4739
    MIXING:  cpu time      0.2912: real time      0.2929
    --------------------------------------------
      LOOP:  cpu time     48.6238: real time     49.0063

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.4535561E-04  (-0.6515430E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5108596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.395414      0.000000     -0.660311 electrons x Angstroem
 Tr[quadrupol]     -1411.559007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167722 eV
 added-field ion interaction         15.873666 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81077E-02    rms(broyden)= 0.81077E-02
  rms(prec ) = 0.94769E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8657
 10.5430  6.2211  6.2211  5.0818  4.6120  4.6120  4.1463  4.1463  3.2577  3.0096
  2.4787  2.1186  1.8423  1.8423  1.8078  1.4116  1.4116  1.5136  1.1787  1.1787
  0.4216  0.4216  1.2747  0.6297  0.6297  1.0200  1.0200  0.0215  0.0061  0.0010
  0.3674  0.3674  0.2833  0.2833  0.6684  0.6684  0.8885  0.8885  0.8222  0.8222
  0.5564  0.5564  0.4193  0.4193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.15047751
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.90131160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13937271
  PAW double counting   =     10801.03639767   -10825.91109262
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.93023430
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35197982 eV

  energy without entropy =     -237.35197982  energy(sigma->0) =     -237.35197982


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




--------------------------------------- Iteration      1( 596)  ---------------------------------------


    POTLOK:  cpu time      1.9669: real time      1.9790
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     43.4812: real time     43.7930
 BZINTS: Fermi energy:   -5.512435;  120.000000 electrons
         Band energy:-0.159807E+04;  BLOECHL correction:   -0.007658
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4240: real time      4.4520
    MIXING:  cpu time      0.2721: real time      0.2739
    --------------------------------------------
      LOOP:  cpu time     50.1583: real time     50.5122

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1707454E-03  (-0.1837269E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5105243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.397008      0.000000     -0.661065 electrons x Angstroem
 Tr[quadrupol]     -1411.642088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168105 eV
 added-field ion interaction         15.891795 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82339E-02    rms(broyden)= 0.82339E-02
  rms(prec ) = 0.91273E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8551
 10.8269  7.5939  5.0996  5.0996  4.6751  3.5161  3.5161  3.5185  2.9441  2.2885
  2.2885  2.1555  1.7200  1.7200  1.6017  0.7959  0.7959  1.3723  1.1065  1.1065
  1.0671  1.0671  0.9597  0.9597  0.5457  0.5457  0.6709  0.6709  0.2096  0.2096
  0.0339  0.0020  0.0020  0.1411  0.7692  0.7692  0.3247  0.5318  0.5318  0.4506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16822243
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.78212689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13906166
  PAW double counting   =     10801.02171430   -10825.89637147
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.06706140
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35215056 eV

  energy without entropy =     -237.35215056  energy(sigma->0) =     -237.35215056


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




--------------------------------------- Iteration      1( 597)  ---------------------------------------


    POTLOK:  cpu time      1.9620: real time      1.9750
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     39.8276: real time     40.1235
 BZINTS: Fermi energy:   -5.504282;  120.000000 electrons
         Band energy:-0.159711E+04;  BLOECHL correction:   -0.007886
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4431: real time      4.4681
    MIXING:  cpu time      0.2602: real time      0.2616
    --------------------------------------------
      LOOP:  cpu time     46.5070: real time     46.8425

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1335397E-03  (-0.1070887E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5098445 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.394306      0.000000     -0.659786 electrons x Angstroem
 Tr[quadrupol]     -1412.060583

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167455 eV
 added-field ion interaction         15.861058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10220E-01    rms(broyden)= 0.10220E-01
  rms(prec ) = 0.10572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8782
 10.4766  7.5630  5.2246  5.2246  4.6161  3.9567  3.9567  3.5132  2.7731  2.7731
  2.2891  2.2891  1.8357  1.8357  1.4314  1.4314  1.5997  1.4200  1.2333  0.5442
  0.5442  0.1539  0.1539  0.7566  0.7566  1.0021  1.0021  0.0410  0.0073  0.0012
  0.9322  0.9322  0.7090  0.7090  0.3329  0.3329  0.5605  0.5605  0.4140  0.4140
  0.7050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.13813523
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81116.70833608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.14048370
  PAW double counting   =     10801.00115429   -10825.87583940
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1597.11229264
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35228410 eV

  energy without entropy =     -237.35228410  energy(sigma->0) =     -237.35228410


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




--------------------------------------- Iteration      1( 598)  ---------------------------------------


    POTLOK:  cpu time      1.9652: real time      1.9757
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     45.6125: real time     45.9588
 BZINTS: Fermi energy:   -5.516953;  120.000000 electrons
         Band energy:-0.159865E+04;  BLOECHL correction:   -0.007949
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      4.4311: real time      4.4581
    MIXING:  cpu time      0.2698: real time      0.2714
    --------------------------------------------
      LOOP:  cpu time     52.2927: real time     52.6781

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3598213E-03  (-0.8071890E-05)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5099766 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401423      0.000000     -0.663154 electrons x Angstroem
 Tr[quadrupol]     -1411.766542

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169169 eV
 added-field ion interaction         15.942015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10445E-01    rms(broyden)= 0.10445E-01
  rms(prec ) = 0.10792E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8954
 10.9260  6.7093  6.3872  5.4600  4.4931  4.0717  4.0717  3.5224  2.9088  2.9088
  2.3980  2.3980  2.0545  1.4496  1.4496  1.5677  1.5677  1.5233  1.5233  0.5761
  0.5761  0.7512  0.7512  0.1781  0.1781  1.0702  0.9097  0.9097  0.0034  0.0011
  0.0145  0.1721  0.3364  0.3364  0.9553  0.7877  0.7877  0.5322  0.5322  0.6763
  0.6763  0.5054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21737840
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.24556674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13807237
  PAW double counting   =     10800.99766493   -10825.87214897
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.65245472
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35264392 eV

  energy without entropy =     -237.35264392  energy(sigma->0) =     -237.35264392


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




--------------------------------------- Iteration      1( 599)  ---------------------------------------


    POTLOK:  cpu time      1.9658: real time      1.9769
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     43.7433: real time     44.0620
 BZINTS: Fermi energy:   -5.515865;  120.000000 electrons
         Band energy:-0.159852E+04;  BLOECHL correction:   -0.008026
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      4.4382: real time      4.4672
    MIXING:  cpu time      0.2799: real time      0.2812
    --------------------------------------------
      LOOP:  cpu time     50.4415: real time     50.8017

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.7491921E-04  (-0.6299618E-06)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5097278 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.401389      0.000000     -0.663138 electrons x Angstroem
 Tr[quadrupol]     -1411.835380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169161 eV
 added-field ion interaction         15.941633 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11246E-01    rms(broyden)= 0.11246E-01
  rms(prec ) = 0.11518E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8791
 10.9774  6.7690  6.0519  5.5864  4.6119  4.0347  4.0347  3.5959  2.9994  2.9994
  2.3622  2.3622  2.3169  1.4320  1.4320  1.6160  1.6160  1.5172  1.5172  0.3557
  0.3557  0.6181  0.6181  0.7615  0.7615  1.0897  0.9014  0.9014  0.9983  0.0504
  0.0504  0.0013  0.0032  0.7908  0.7908  0.2396  0.3844  0.3844  0.5427  0.5427
  0.6642  0.6642  0.4998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.21700448
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.37826360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13824558
  PAW double counting   =     10800.99868954   -10825.87318188
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.51962376
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35271884 eV

  energy without entropy =     -237.35271884  energy(sigma->0) =     -237.35271884


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




--------------------------------------- Iteration      1( 600)  ---------------------------------------


    POTLOK:  cpu time      1.9652: real time      1.9760
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     36.6336: real time     36.9146
 BZINTS: Fermi energy:   -5.516144;  120.000000 electrons
         Band energy:-0.159858E+04;  BLOECHL correction:   -0.008062
       DOS:  cpu time      0.0086: real time      0.0086
    --------------------------------------------
      LOOP:  cpu time     38.6126: real time     38.9044

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1358340E-03  (-0.3780257E-04)
 number of electron     120.0000002 magnetization 
 augmentation part        3.5097278 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.402192      0.000000     -0.663518 electrons x Angstroem
 Tr[quadrupol]     -1411.759136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169355 eV
 added-field ion interaction         15.950765 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.22594274
  Ewald energy   TEWEN  =     76940.78422261
  -Hartree energ DENC   =    -81115.32847774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13833387
  PAW double counting   =     10801.00679321   -10825.88129620
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1598.57856136
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.35285468 eV

  energy without entropy =     -237.35285468  energy(sigma->0) =     -237.35285468


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




 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 -64.1875       2 -61.7080       3 -59.5160       4 -60.2272       5 -60.9994
       6 -62.3388       7 -64.3247       8 -58.0705       9 -63.1711      10 -57.0199
      11 -57.1852      12 -58.9018      13 -44.9953      14 -47.0618      15 -45.7461
      16 -43.5508      17 -48.3988      18 -41.0644      19 -44.2371      20 -42.0413
      21 -41.3026      22 -48.5989      23 -46.3507      24 -42.8733      25 -75.9097
      26 -76.7816      27 -73.8109      28 -74.5877      29 -77.6675      30 -73.1065
      31 -72.4843      32 -71.6385      33 -70.7537      34 -70.6689      35 -75.2961
      36 -77.8002
 
 
 
 E-fermi :  -5.5161     XC(G=0):  -1.9671     alpha+bet : -0.9715

 Fermi energy:        -5.5161437792

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.9012      2.00000
      2     -26.7842      2.00000
      3     -25.9176      2.00000
      4     -25.0445      2.00000
      5     -24.4268      2.00000
      6     -23.7220      2.00000
      7     -22.9434      2.00000
      8     -22.2381      2.00000
      9     -21.6274      2.00000
     10     -20.7523      2.00000
     11     -19.9034      2.00000
     12     -19.7554      2.00000
     13     -18.7563      2.00000
     14     -18.5707      2.00000
     15     -17.5453      2.00000
     16     -16.8309      2.00000
     17     -16.2223      2.00000
     18     -15.4822      2.00000
     19     -14.7230      2.00000
     20     -14.0311      2.00000
     21     -13.3616      2.00000
     22     -13.2993      2.00000
     23     -13.0926      2.00000
     24     -12.9847      2.00000
     25     -12.8174      2.00000
     26     -12.7065      2.00000
     27     -12.6398      2.00000
     28     -12.5339      2.00000
     29     -12.1255      2.00000
     30     -11.8960      2.00000
     31     -11.8888      2.00000
     32     -11.7519      2.00000
     33     -11.4898      2.00000
     34     -11.3140      2.00000
     35     -11.0386      2.00000
     36     -11.0170      2.00000
     37     -10.6262      2.00000
     38     -10.4090      2.00000
     39     -10.3839      2.00000
     40      -9.9329      2.00000
     41      -9.7025      2.00000
     42      -9.6787      2.00000
     43      -9.1844      2.00000
     44      -8.9240      2.00000
     45      -8.9063      2.00000
     46      -8.4506      2.00000
     47      -8.2261      2.00000
     48      -8.2012      2.00000
     49      -7.7973      2.00000
     50      -7.6161      2.00000
     51      -7.5730      2.00000
     52      -7.0729      2.00000
     53      -6.7637      2.00000
     54      -6.6762      2.00000
     55      -6.0243      2.00000
     56      -5.8830      2.00000
     57      -5.8500      2.00000
     58      -5.6589      2.00000
     59      -5.5563      2.00000
     60      -5.5560      2.00000
     61      -5.5548      1.21392
     62      -5.5026      0.00000
     63      -5.0684      0.00000
     64      -4.8633      0.00000
     65      -4.8419      0.00000
     66      -4.7018      0.00000
     67      -4.5688      0.00000
     68      -4.4059      0.00000
     69      -4.1555      0.00000
     70      -3.8483      0.00000
     71      -3.7805      0.00000
     72      -3.6950      0.00000
     73      -3.6611      0.00000
     74      -3.4637      0.00000
     75      -3.4378      0.00000
     76      -3.1283      0.00000
     77      -3.0499      0.00000
     78      -2.9849      0.00000
     79      -2.8379      0.00000
     80      -2.7693      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.9010      2.00000
      2     -26.7844      2.00000
      3     -25.9176      2.00000
      4     -25.0445      2.00000
      5     -24.4268      2.00000
      6     -23.7220      2.00000
      7     -22.9434      2.00000
      8     -22.2381      2.00000
      9     -21.6274      2.00000
     10     -20.7523      2.00000
     11     -19.9035      2.00000
     12     -19.7553      2.00000
     13     -18.7563      2.00000
     14     -18.5707      2.00000
     15     -17.5453      2.00000
     16     -16.8308      2.00000
     17     -16.2225      2.00000
     18     -15.4825      2.00000
     19     -14.7233      2.00000
     20     -14.0315      2.00000
     21     -13.3625      2.00000
     22     -13.2937      2.00000
     23     -13.1005      2.00000
     24     -12.9813      2.00000
     25     -12.8149      2.00000
     26     -12.7021      2.00000
     27     -12.6455      2.00000
     28     -12.5343      2.00000
     29     -12.1284      2.00000
     30     -11.8932      2.00000
     31     -11.8864      2.00000
     32     -11.7516      2.00000
     33     -11.4911      2.00000
     34     -11.3154      2.00000
     35     -11.0377      2.00000
     36     -11.0171      2.00000
     37     -10.6270      2.00000
     38     -10.4076      2.00000
     39     -10.3839      2.00000
     40      -9.9340      2.00000
     41      -9.7014      2.00000
     42      -9.6782      2.00000
     43      -9.1850      2.00000
     44      -8.9237      2.00000
     45      -8.9061      2.00000
     46      -8.4512      2.00000
     47      -8.2258      2.00000
     48      -8.2012      2.00000
     49      -7.8003      2.00000
     50      -7.6128      2.00000
     51      -7.5725      2.00000
     52      -7.0749      2.00000
     53      -6.7614      2.00000
     54      -6.6760      2.00000
     55      -6.0210      2.00000
     56      -5.8842      2.00000
     57      -5.8524      2.00000
     58      -5.6588      2.00000
     59      -5.5580      2.00000
     60      -5.5526      2.00000
     61      -5.5171      0.50394
     62      -5.4905      0.00000
     63      -5.0685      0.00000
     64      -4.8596      0.00000
     65      -4.8377      0.00000
     66      -4.6589      0.00000
     67      -4.5569      0.00000
     68      -4.4424      0.00000
     69      -4.3693      0.00000
     70      -4.1258      0.00000
     71      -3.7728      0.00000
     72      -3.6955      0.00000
     73      -3.5851      0.00000
     74      -3.4883      0.00000
     75      -3.3467      0.00000
     76      -3.1823      0.00000
     77      -3.0637      0.00000
     78      -2.9375      0.00000
     79      -2.8339      0.00000
     80      -2.7750      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.9008      2.00000
      2     -26.7847      2.00000
      3     -25.9176      2.00000
      4     -25.0445      2.00000
      5     -24.4268      2.00000
      6     -23.7220      2.00000
      7     -22.9434      2.00000
      8     -22.2381      2.00000
      9     -21.6274      2.00000
     10     -20.7522      2.00000
     11     -19.9037      2.00000
     12     -19.7550      2.00000
     13     -18.7563      2.00000
     14     -18.5706      2.00000
     15     -17.5453      2.00000
     16     -16.8306      2.00000
     17     -16.2227      2.00000
     18     -15.4830      2.00000
     19     -14.7238      2.00000
     20     -14.0323      2.00000
     21     -13.3643      2.00000
     22     -13.2831      2.00000
     23     -13.1144      2.00000
     24     -12.9755      2.00000
     25     -12.8107      2.00000
     26     -12.6949      2.00000
     27     -12.6551      2.00000
     28     -12.5350      2.00000
     29     -12.1331      2.00000
     30     -11.8890      2.00000
     31     -11.8826      2.00000
     32     -11.7510      2.00000
     33     -11.4934      2.00000
     34     -11.3175      2.00000
     35     -11.0365      2.00000
     36     -11.0173      2.00000
     37     -10.6282      2.00000
     38     -10.4053      2.00000
     39     -10.3838      2.00000
     40      -9.9357      2.00000
     41      -9.6997      2.00000
     42      -9.6774      2.00000
     43      -9.1859      2.00000
     44      -8.9231      2.00000
     45      -8.9058      2.00000
     46      -8.4521      2.00000
     47      -8.2253      2.00000
     48      -8.2012      2.00000
     49      -7.8054      2.00000
     50      -7.6074      2.00000
     51      -7.5716      2.00000
     52      -7.0783      2.00000
     53      -6.7579      2.00000
     54      -6.6757      2.00000
     55      -6.0153      2.00000
     56      -5.8862      2.00000
     57      -5.8565      2.00000
     58      -5.6586      2.00000
     59      -5.5609      2.00000
     60      -5.5491      2.00000
     61      -5.5397      1.12907
     62      -5.3133      0.00000
     63      -5.0655      0.00000
     64      -4.8976      0.00000
     65      -4.8854      0.00000
     66      -4.7584      0.00000
     67      -4.5404      0.00000
     68      -4.5156      0.00000
     69      -4.4107      0.00000
     70      -4.1118      0.00000
     71      -4.0283      0.00000
     72      -3.7498      0.00000
     73      -3.6963      0.00000
     74      -3.5883      0.00000
     75      -3.2715      0.00000
     76      -3.2493      0.00000
     77      -3.0504      0.00000
     78      -2.8274      0.00000
     79      -2.7875      0.00000
     80      -2.5454      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.8962      2.00000
      2     -26.7855      2.00000
      3     -25.9158      2.00000
      4     -25.0426      2.00000
      5     -24.4252      2.00000
      6     -23.7204      2.00000
      7     -22.9416      2.00000
      8     -22.2364      2.00000
      9     -21.6258      2.00000
     10     -20.7510      2.00000
     11     -19.9003      2.00000
     12     -19.7562      2.00000
     13     -18.7534      2.00000
     14     -18.5677      2.00000
     15     -17.5416      2.00000
     16     -16.8292      2.00000
     17     -16.2212      2.00000
     18     -15.4812      2.00000
     19     -14.7221      2.00000
     20     -14.0304      2.00000
     21     -13.3613      2.00000
     22     -13.2943      2.00000
     23     -13.1243      2.00000
     24     -13.0343      2.00000
     25     -12.8478      2.00000
     26     -12.6857      2.00000
     27     -12.6608      2.00000
     28     -12.5329      2.00000
     29     -12.1211      2.00000
     30     -11.9230      2.00000
     31     -11.9017      2.00000
     32     -11.7502      2.00000
     33     -11.4887      2.00000
     34     -11.3096      2.00000
     35     -11.0525      2.00000
     36     -11.0434      2.00000
     37     -10.6226      2.00000
     38     -10.4164      2.00000
     39     -10.4106      2.00000
     40      -9.9291      2.00000
     41      -9.7104      2.00000
     42      -9.7046      2.00000
     43      -9.1800      2.00000
     44      -8.9358      2.00000
     45      -8.9320      2.00000
     46      -8.4461      2.00000
     47      -8.2367      2.00000
     48      -8.2307      2.00000
     49      -7.7964      2.00000
     50      -7.6174      2.00000
     51      -7.5988      2.00000
     52      -7.0683      2.00000
     53      -6.7646      2.00000
     54      -6.7044      2.00000
     55      -6.0412      2.00000
     56      -5.9232      2.00000
     57      -5.8358      2.00000
     58      -5.6464      2.00000
     59      -5.5619      2.00000
     60      -5.5418      2.00000
     61      -5.3963     -0.13917
     62      -5.2895      0.00000
     63      -5.0781      0.00000
     64      -4.9349      0.00000
     65      -4.7580      0.00000
     66      -4.6665      0.00000
     67      -4.4671      0.00000
     68      -4.2286      0.00000
     69      -3.9326      0.00000
     70      -3.7956      0.00000
     71      -3.5824      0.00000
     72      -3.5176      0.00000
     73      -3.4444      0.00000
     74      -3.2921      0.00000
     75      -3.2273      0.00000
     76      -2.9655      0.00000
     77      -2.9094      0.00000
     78      -2.7937      0.00000
     79      -2.7542      0.00000
     80      -2.5182      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.8961      2.00000
      2     -26.7856      2.00000
      3     -25.9157      2.00000
      4     -25.0426      2.00000
      5     -24.4252      2.00000
      6     -23.7204      2.00000
      7     -22.9416      2.00000
      8     -22.2364      2.00000
      9     -21.6258      2.00000
     10     -20.7509      2.00000
     11     -19.9004      2.00000
     12     -19.7561      2.00000
     13     -18.7533      2.00000
     14     -18.5676      2.00000
     15     -17.5419      2.00000
     16     -16.8292      2.00000
     17     -16.2213      2.00000
     18     -15.4814      2.00000
     19     -14.7223      2.00000
     20     -14.0306      2.00000
     21     -13.3616      2.00000
     22     -13.2886      2.00000
     23     -13.1285      2.00000
     24     -13.0350      2.00000
     25     -12.8476      2.00000
     26     -12.6854      2.00000
     27     -12.6600      2.00000
     28     -12.5332      2.00000
     29     -12.1208      2.00000
     30     -11.9245      2.00000
     31     -11.9006      2.00000
     32     -11.7499      2.00000
     33     -11.4894      2.00000
     34     -11.3092      2.00000
     35     -11.0545      2.00000
     36     -11.0420      2.00000
     37     -10.6218      2.00000
     38     -10.4171      2.00000
     39     -10.4109      2.00000
     40      -9.9283      2.00000
     41      -9.7112      2.00000
     42      -9.7046      2.00000
     43      -9.1791      2.00000
     44      -8.9380      2.00000
     45      -8.9308      2.00000
     46      -8.4452      2.00000
     47      -8.2374      2.00000
     48      -8.2312      2.00000
     49      -7.7967      2.00000
     50      -7.6163      2.00000
     51      -7.5996      2.00000
     52      -7.0686      2.00000
     53      -6.7642      2.00000
     54      -6.7036      2.00000
     55      -6.0412      2.00000
     56      -5.9226      2.00000
     57      -5.8369      2.00000
     58      -5.6478      2.00000
     59      -5.5612      2.00000
     60      -5.5417      2.01952
     61      -5.4160     -0.13680
     62      -5.2253      0.00000
     63      -5.0564      0.00000
     64      -4.9467      0.00000
     65      -4.7353      0.00000
     66      -4.6463      0.00000
     67      -4.4220      0.00000
     68      -4.2407      0.00000
     69      -4.1400      0.00000
     70      -3.8925      0.00000
     71      -3.7925      0.00000
     72      -3.5720      0.00000
     73      -3.3409      0.00000
     74      -3.2651      0.00000
     75      -3.2038      0.00000
     76      -3.0157      0.00000
     77      -2.8823      0.00000
     78      -2.8082      0.00000
     79      -2.7521      0.00000
     80      -2.5317      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.8959      2.00000
      2     -26.7858      2.00000
      3     -25.9157      2.00000
      4     -25.0426      2.00000
      5     -24.4252      2.00000
      6     -23.7204      2.00000
      7     -22.9416      2.00000
      8     -22.2364      2.00000
      9     -21.6258      2.00000
     10     -20.7509      2.00000
     11     -19.9005      2.00000
     12     -19.7559      2.00000
     13     -18.7531      2.00000
     14     -18.5675      2.00000
     15     -17.5423      2.00000
     16     -16.8293      2.00000
     17     -16.2214      2.00000
     18     -15.4818      2.00000
     19     -14.7225      2.00000
     20     -14.0309      2.00000
     21     -13.3624      2.00000
     22     -13.2784      2.00000
     23     -13.1359      2.00000
     24     -13.0356      2.00000
     25     -12.8487      2.00000
     26     -12.6867      2.00000
     27     -12.6562      2.00000
     28     -12.5338      2.00000
     29     -12.1209      2.00000
     30     -11.9247      2.00000
     31     -11.9005      2.00000
     32     -11.7494      2.00000
     33     -11.4905      2.00000
     34     -11.3086      2.00000
     35     -11.0573      2.00000
     36     -11.0399      2.00000
     37     -10.6206      2.00000
     38     -10.4182      2.00000
     39     -10.4112      2.00000
     40      -9.9272      2.00000
     41      -9.7114      2.00000
     42      -9.7054      2.00000
     43      -9.1777      2.00000
     44      -8.9405      2.00000
     45      -8.9297      2.00000
     46      -8.4438      2.00000
     47      -8.2397      2.00000
     48      -8.2306      2.00000
     49      -7.7973      2.00000
     50      -7.6140      2.00000
     51      -7.6014      2.00000
     52      -7.0693      2.00000
     53      -6.7637      2.00000
     54      -6.7020      2.00000
     55      -6.0414      2.00000
     56      -5.9216      2.00000
     57      -5.8386      2.00000
     58      -5.6499      2.00000
     59      -5.5610      2.00000
     60      -5.5407      2.09543
     61      -5.4435     -0.11760
     62      -5.0474      0.00000
     63      -5.0226      0.00000
     64      -4.9668      0.00000
     65      -4.7133      0.00000
     66      -4.6319      0.00000
     67      -4.5728      0.00000
     68      -4.3259      0.00000
     69      -4.1641      0.00000
     70      -3.8829      0.00000
     71      -3.8450      0.00000
     72      -3.7654      0.00000
     73      -3.5332      0.00000
     74      -3.3640      0.00000
     75      -3.1972      0.00000
     76      -3.0540      0.00000
     77      -2.9251      0.00000
     78      -2.8159      0.00000
     79      -2.6133      0.00000
     80      -2.4345      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.8876      2.00000
      2     -26.7878      2.00000
      3     -25.9127      2.00000
      4     -25.0397      2.00000
      5     -24.4225      2.00000
      6     -23.7177      2.00000
      7     -22.9389      2.00000
      8     -22.2335      2.00000
      9     -21.6234      2.00000
     10     -20.7488      2.00000
     11     -19.8951      2.00000
     12     -19.7576      2.00000
     13     -18.7488      2.00000
     14     -18.5628      2.00000
     15     -17.5358      2.00000
     16     -16.8265      2.00000
     17     -16.2194      2.00000
     18     -15.4797      2.00000
     19     -14.7209      2.00000
     20     -14.0293      2.00000
     21     -13.3611      2.00000
     22     -13.2907      2.00000
     23     -13.1934      2.00000
     24     -13.0566      2.00000
     25     -12.9102      2.00000
     26     -12.6998      2.00000
     27     -12.6661      2.00000
     28     -12.5313      2.00000
     29     -12.1221      2.00000
     30     -11.9602      2.00000
     31     -11.9157      2.00000
     32     -11.7475      2.00000
     33     -11.4871      2.00000
     34     -11.3113      2.00000
     35     -11.0918      2.00000
     36     -11.0589      2.00000
     37     -10.6281      2.00000
     38     -10.4474      2.00000
     39     -10.4245      2.00000
     40      -9.9327      2.00000
     41      -9.7394      2.00000
     42      -9.7208      2.00000
     43      -9.1818      2.00000
     44      -8.9725      2.00000
     45      -8.9470      2.00000
     46      -8.4491      2.00000
     47      -8.2689      2.00000
     48      -8.2519      2.00000
     49      -7.8067      2.00000
     50      -7.6330      2.00000
     51      -7.6164      2.00000
     52      -7.0644      2.00000
     53      -6.7854      2.00000
     54      -6.7289      2.00000
     55      -6.0804      2.00000
     56      -5.9498      2.00000
     57      -5.8263      2.00000
     58      -5.6418      2.00000
     59      -5.5701      2.00000
     60      -5.5216      2.00000
     61      -5.2989      0.00000
     62      -5.2328      0.00000
     63      -4.8858      0.00000
     64      -4.8279      0.00000
     65      -4.4919      0.00000
     66      -4.3284      0.00000
     67      -4.0332      0.00000
     68      -3.8145      0.00000
     69      -3.6295      0.00000
     70      -3.2941      0.00000
     71      -3.2001      0.00000
     72      -3.1622      0.00000
     73      -3.0563      0.00000
     74      -2.9371      0.00000
     75      -2.7846      0.00000
     76      -2.7639      0.00000
     77      -2.6862      0.00000
     78      -2.5634      0.00000
     79      -2.4123      0.00000
     80      -2.3879      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.8876      2.00000
      2     -26.7879      2.00000
      3     -25.9128      2.00000
      4     -25.0397      2.00000
      5     -24.4226      2.00000
      6     -23.7177      2.00000
      7     -22.9389      2.00000
      8     -22.2335      2.00000
      9     -21.6234      2.00000
     10     -20.7488      2.00000
     11     -19.8951      2.00000
     12     -19.7576      2.00000
     13     -18.7485      2.00000
     14     -18.5626      2.00000
     15     -17.5364      2.00000
     16     -16.8269      2.00000
     17     -16.2194      2.00000
     18     -15.4797      2.00000
     19     -14.7207      2.00000
     20     -14.0291      2.00000
     21     -13.3609      2.00000
     22     -13.2837      2.00000
     23     -13.1939      2.00000
     24     -13.0648      2.00000
     25     -12.9135      2.00000
     26     -12.6981      2.00000
     27     -12.6584      2.00000
     28     -12.5314      2.00000
     29     -12.1183      2.00000
     30     -11.9682      2.00000
     31     -11.9182      2.00000
     32     -11.7471      2.00000
     33     -11.4867      2.00000
     34     -11.3081      2.00000
     35     -11.0953      2.00000
     36     -11.0579      2.00000
     37     -10.6247      2.00000
     38     -10.4522      2.00000
     39     -10.4242      2.00000
     40      -9.9289      2.00000
     41      -9.7436      2.00000
     42      -9.7210      2.00000
     43      -9.1782      2.00000
     44      -8.9763      2.00000
     45      -8.9467      2.00000
     46      -8.4452      2.00000
     47      -8.2737      2.00000
     48      -8.2510      2.00000
     49      -7.8026      2.00000
     50      -7.6385      2.00000
     51      -7.6164      2.00000
     52      -7.0617      2.00000
     53      -6.7880      2.00000
     54      -6.7268      2.00000
     55      -6.0854      2.00000
     56      -5.9491      2.00000
     57      -5.8252      2.00000
     58      -5.6427      2.00000
     59      -5.5715      2.00000
     60      -5.5191      2.04453
     61      -5.3064      0.00000
     62      -5.1985      0.00000
     63      -4.8854      0.00000
     64      -4.8313      0.00000
     65      -4.4276      0.00000
     66      -4.3338      0.00000
     67      -4.0191      0.00000
     68      -3.7928      0.00000
     69      -3.5911      0.00000
     70      -3.3678      0.00000
     71      -3.2837      0.00000
     72      -3.1438      0.00000
     73      -3.0979      0.00000
     74      -3.0820      0.00000
     75      -2.9498      0.00000
     76      -2.7971      0.00000
     77      -2.5901      0.00000
     78      -2.5111      0.00000
     79      -2.4279      0.00000
     80      -2.3809      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.8876      2.00000
      2     -26.7879      2.00000
      3     -25.9128      2.00000
      4     -25.0397      2.00000
      5     -24.4226      2.00000
      6     -23.7177      2.00000
      7     -22.9389      2.00000
      8     -22.2335      2.00000
      9     -21.6234      2.00000
     10     -20.7488      2.00000
     11     -19.8951      2.00000
     12     -19.7576      2.00000
     13     -18.7479      2.00000
     14     -18.5623      2.00000
     15     -17.5374      2.00000
     16     -16.8274      2.00000
     17     -16.2192      2.00000
     18     -15.4798      2.00000
     19     -14.7204      2.00000
     20     -14.0288      2.00000
     21     -13.3602      2.00000
     22     -13.2720      2.00000
     23     -13.1948      2.00000
     24     -13.0785      2.00000
     25     -12.9190      2.00000
     26     -12.6951      2.00000
     27     -12.6463      2.00000
     28     -12.5316      2.00000
     29     -12.1121      2.00000
     30     -11.9805      2.00000
     31     -11.9229      2.00000
     32     -11.7466      2.00000
     33     -11.4862      2.00000
     34     -11.3030      2.00000
     35     -11.1008      2.00000
     36     -11.0565      2.00000
     37     -10.6191      2.00000
     38     -10.4596      2.00000
     39     -10.4241      2.00000
     40      -9.9228      2.00000
     41      -9.7499      2.00000
     42      -9.7219      2.00000
     43      -9.1724      2.00000
     44      -8.9821      2.00000
     45      -8.9465      2.00000
     46      -8.4387      2.00000
     47      -8.2813      2.00000
     48      -8.2501      2.00000
     49      -7.7954      2.00000
     50      -7.6469      2.00000
     51      -7.6174      2.00000
     52      -7.0571      2.00000
     53      -6.7920      2.00000
     54      -6.7236      2.00000
     55      -6.0935      2.00000
     56      -5.9478      2.00000
     57      -5.8232      2.00000
     58      -5.6440      2.00000
     59      -5.5740      2.00000
     60      -5.5152      1.04452
     61      -5.3101      0.00000
     62      -5.1472      0.00000
     63      -4.8833      0.00000
     64      -4.8403      0.00000
     65      -4.3514      0.00000
     66      -4.2497      0.00000
     67      -3.9806      0.00000
     68      -3.8348      0.00000
     69      -3.7543      0.00000
     70      -3.4228      0.00000
     71      -3.2935      0.00000
     72      -3.1452      0.00000
     73      -3.0862      0.00000
     74      -3.0243      0.00000
     75      -2.9509      0.00000
     76      -2.9198      0.00000
     77      -2.7855      0.00000
     78      -2.6052      0.00000
     79      -2.5043      0.00000
     80      -2.4284      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
 10.591  14.093   0.000  -0.001   0.002  -0.000   0.004  -0.011
 14.093  18.751   0.000  -0.001   0.003  -0.000   0.005  -0.015
  0.000   0.000  -4.655   0.000  -0.000   9.104  -0.000   0.000
 -0.001  -0.001   0.000  -4.661   0.013  -0.000   9.113  -0.021
  0.002   0.003  -0.000   0.013  -4.682   0.000  -0.021   9.146
 -0.000  -0.000   9.104  -0.000   0.000 -19.960   0.000  -0.000
  0.004   0.005  -0.000   9.113  -0.021   0.000 -19.973   0.031
 -0.011  -0.015   0.000  -0.021   9.146  -0.000   0.031 -20.023
 total augmentation occupancy for first ion, spin component:           1
  8.617  -3.873   0.000  -0.477   1.085   0.000  -0.090   0.202
 -3.873   1.860   0.000   0.289  -0.667   0.000   0.055  -0.122
  0.000   0.000   1.212   0.000   0.000   0.073   0.000   0.000
 -0.477   0.289   0.000   1.421  -0.422   0.000   0.105  -0.068
  1.085  -0.667   0.000  -0.422   2.116   0.000  -0.068   0.215
  0.000   0.000   0.073   0.000   0.000   0.004   0.000   0.000
 -0.090   0.055   0.000   0.105  -0.068   0.000   0.009  -0.010
  0.202  -0.122   0.000  -0.068   0.215   0.000  -0.010   0.025


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

    CHARGE:  cpu time      4.4437: real time      4.4754
    FORLOC:  cpu time      0.4283: real time      0.4307
    FORNL :  cpu time      4.9860: real time      5.0313
    STRESS:  cpu time     26.2063: real time     26.4236
    FORCOR:  cpu time      2.2412: real time      2.2521
    FORHAR:  cpu time      0.9031: real time      0.9081
    MIXING:  cpu time      0.2915: real time      0.2932
    OFIELD:  cpu time      0.0002: real time      0.0006

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.02860

 E6    (eV) :    -1.5065
 E8    (eV) :    -0.5221
 % E8        : 25.74
    FORVDW:  cpu time      0.1397: real time      0.1405

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    27.44453    27.44453    27.44453
  Ewald   80264.94796 77473.56836-80797.73867    -0.00000    -0.00000 -1391.96579
  Hartree 79985.64731 79278.87056-78209.50745     0.00000    -0.00000  -392.20350
  E(xc)    -455.01377  -469.13856  -466.18932    -0.00000     0.00000    -6.73871
  Local  ************************157587.50286    -0.00000    -0.00000  1622.22020
  n-local  -219.08168  -165.86603  -177.88589    -0.01537     0.00486    24.82370
  augment     6.46397     6.67124     6.58243     0.00000    -0.00000     0.18261
  Kinetic  1801.82215  2097.00394  2030.21783     0.06017    -0.01145   142.34755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.32800    -2.57335    -2.08784     0.00000    -0.00000    -0.13740
  -------------------------------------------------------------------------------------
  Total       2.64394    -0.22284    -1.66151     0.00000     0.00000    -1.47133
  in kB       1.81334    -0.15284    -1.13955     0.00000     0.00000    -1.00911
  external pressure =        0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2336.05
      direct lattice vectors                 reciprocal lattice vectors
     9.395266238  0.000000000  0.000000000     0.106436579  0.000000000  0.224929116
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   *************  0.000000000 52.272779655     0.000000000  0.000000000  0.019130416

  length of vectors
     9.395266238  4.756604528122.209975605     0.248841019  0.210234001  0.019130416


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E+03 -.457E-12 -.642E+03   -.157E+03 0.709E-15 0.645E+03   0.371E+01 -.131E-18 -.128E+01   -.154E-01 -.335E-12 -.321E+00
   0.126E+03 0.168E-11 -.273E+03   -.131E+03 -.111E-14 0.277E+03   0.521E+01 -.373E-19 -.216E+01   0.454E-02 -.886E-12 -.327E+00
   0.121E+03 0.557E-13 0.104E+03   -.126E+03 0.102E-14 -.100E+03   0.521E+01 0.251E-20 -.218E+01   0.142E-01 -.193E-12 -.342E+00
   0.117E+03 -.622E-12 -.203E+02   -.122E+03 0.530E-15 0.237E+02   0.528E+01 -.726E-19 -.220E+01   -.142E-01 -.106E-12 -.323E+00
   0.125E+03 -.203E-12 -.151E+03   -.130E+03 0.260E-15 0.154E+03   0.533E+01 -.734E-19 -.220E+01   -.114E-01 -.994E-12 -.309E+00
   0.109E+03 0.294E-12 -.401E+03   -.114E+03 -.311E-15 0.405E+03   0.523E+01 -.168E-19 -.225E+01   0.976E-02 0.170E-11 -.314E+00
   0.120E+03 0.551E-13 -.715E+03   -.124E+03 0.141E-15 0.717E+03   0.355E+01 0.210E-18 -.142E+01   0.391E-01 -.547E-12 -.300E+00
   0.115E+03 -.167E-12 0.372E+03   -.120E+03 0.149E-14 -.369E+03   0.542E+01 0.379E-20 -.219E+01   -.722E-01 0.140E-11 -.217E+00
   0.119E+03 0.181E-12 -.544E+03   -.124E+03 0.303E-15 0.548E+03   0.560E+01 0.496E-21 -.228E+01   -.169E-01 0.332E-12 -.311E+00
   0.149E+03 -.822E-14 0.565E+03   -.154E+03 -.122E-14 -.561E+03   0.500E+01 -.154E-19 -.250E+01   0.330E+00 -.205E-11 -.149E+00
   0.104E+03 0.134E-11 0.470E+03   -.109E+03 0.865E-15 -.467E+03   0.463E+01 -.181E-19 -.187E+01   0.139E+00 0.294E-11 -.255E+00
   0.132E+03 0.366E-12 0.238E+03   -.137E+03 -.225E-15 -.235E+03   0.536E+01 0.356E-20 -.225E+01   0.246E-01 0.710E-12 -.265E+00
   0.297E+02 -.179E-13 -.548E+02   -.348E+02 -.462E-15 0.572E+02   0.545E+01 0.391E-20 -.249E+01   -.146E-02 0.781E-13 -.783E-01
   0.242E+02 -.508E-13 -.150E+03   -.295E+02 0.295E-15 0.152E+03   0.546E+01 0.107E-19 -.250E+01   -.135E-02 0.175E-12 -.758E-01
   0.318E+02 0.526E-12 -.852E+02   -.370E+02 -.863E-15 0.877E+02   0.545E+01 -.101E-19 -.248E+01   -.297E-03 0.500E-13 -.820E-01
   0.304E+02 -.239E-13 0.998E+01   -.355E+02 -.227E-15 -.750E+01   0.545E+01 -.363E-20 -.249E+01   0.671E-02 -.120E-12 -.828E-01
   0.468E+02 -.896E-13 -.178E+03   -.516E+02 0.168E-15 0.180E+03   0.542E+01 -.848E-20 -.248E+01   -.102E-01 -.293E-13 -.749E-01
   0.380E+02 0.291E-13 0.133E+03   -.433E+02 -.244E-15 -.130E+03   0.541E+01 0.296E-20 -.252E+01   0.495E-01 -.106E-12 -.339E-01
   0.286E+02 -.134E-13 -.214E+02   -.337E+02 -.488E-15 0.239E+02   0.545E+01 0.357E-20 -.249E+01   -.861E-03 0.306E-13 -.822E-01
   0.272E+02 0.217E-13 0.753E+02   -.323E+02 0.158E-15 -.729E+02   0.546E+01 -.102E-19 -.248E+01   -.173E-01 0.262E-12 -.733E-01
   0.289E+02 0.341E-12 0.102E+03   -.340E+02 0.602E-15 -.992E+02   0.543E+01 0.490E-20 -.249E+01   0.399E-01 0.649E-12 -.800E-01
   0.438E+02 -.102E-12 -.192E+03   -.485E+02 -.102E-14 0.194E+03   0.538E+01 -.572E-20 -.249E+01   0.760E-02 0.444E-13 -.703E-01
   0.279E+02 -.299E-14 -.114E+03   -.329E+02 -.568E-15 0.117E+03   0.545E+01 -.125E-20 -.250E+01   0.673E-02 0.510E-12 -.799E-01
   0.309E+02 0.134E-13 0.439E+02   -.361E+02 -.454E-15 -.414E+02   0.546E+01 0.394E-20 -.248E+01   0.200E-02 0.417E-13 -.685E-01
   -.139E+03 -.370E-12 -.293E+03   0.174E+03 -.297E-14 0.277E+03   -.343E+02 0.349E-18 0.176E+02   -.177E-02 0.384E-12 -.391E+00
   -.116E+03 0.595E-12 -.459E+03   0.151E+03 -.975E-15 0.443E+03   -.342E+02 0.369E-18 0.178E+02   -.287E-01 -.116E-11 -.399E+00
   -.130E+03 0.286E-12 0.196E+03   0.165E+03 -.505E-14 -.211E+03   -.343E+02 -.255E-18 0.177E+02   -.271E-01 -.772E-12 -.382E+00
   -.121E+03 0.541E-13 0.320E+02   0.156E+03 -.167E-14 -.478E+02   -.344E+02 -.273E-18 0.177E+02   -.826E-03 -.320E-11 -.388E+00
   -.108E+03 -.125E-12 -.582E+03   0.143E+03 0.313E-15 0.566E+03   -.351E+02 0.368E-18 0.179E+02   0.187E-01 -.980E-12 -.412E+00
   -.133E+03 -.263E-12 0.348E+03   0.168E+03 -.203E-14 -.364E+03   -.345E+02 0.332E-18 0.177E+02   -.122E-01 0.363E-12 -.441E+00
   -.112E+03 0.144E-12 0.506E+03   0.147E+03 0.442E-14 -.522E+03   -.345E+02 0.343E-19 0.175E+02   0.745E-01 0.186E-11 -.346E+00
   -.120E+03 -.862E-13 0.685E+03   0.155E+03 0.158E-14 -.701E+03   -.338E+02 0.483E-19 0.175E+02   -.217E-01 0.248E-11 -.204E+00
   -.171E+03 0.386E-12 0.808E+03   0.209E+03 -.364E-14 -.825E+03   -.362E+02 0.851E-19 0.185E+02   -.302E+00 0.362E-11 0.142E-01
   -.135E+03 0.262E-12 0.893E+03   0.171E+03 -.146E-14 -.910E+03   -.351E+02 -.223E-19 0.183E+02   0.262E+00 -.358E-11 0.145E+00
   -.126E+03 0.447E-11 -.123E+03   0.162E+03 -.499E-15 0.108E+03   -.345E+02 0.879E-19 0.177E+02   0.921E-02 -.211E-11 -.410E+00
   -.164E+03 -.177E-11 -.706E+03   0.199E+03 0.151E-14 0.690E+03   -.350E+02 -.178E-18 0.173E+02   0.222E-01 -.163E-11 -.374E+00
 -----------------------------------------------------------------------------------------------
   0.304E+03 0.673E-11 -.123E+03   0.000E+00 -.111E-13 -.341E-12   -.291E+03 0.793E-18 0.158E+03   0.504E+00 -.117E-11 -.790E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -65.29452      0.00000     30.89740        -0.654132     -0.000000      0.432195
    -54.83960      2.37830     28.17305        -0.168028     -0.000000      0.177101
    -53.77995      0.00000     25.44870        -0.170978     -0.000000      0.190789
    -51.00141      2.37830     26.35682        -0.164909      0.000000      0.173616
    -57.61814      0.00000     27.26493        -0.162927     -0.000000      0.170211
    -61.45633      0.00000     29.08117        -0.169592     -0.000000      0.179268
    -62.51598      2.37830     31.80552        -0.442924      0.000000      0.325500
    -49.94176      0.00000     23.63247        -0.115635      0.000000      0.097245
    -58.67779      2.37830     29.98929        -0.186099     -0.000000      0.196313
    -46.10357      0.00000     21.81623        -0.467130      0.000000      0.431509
    -43.32503      2.37830     22.72435        -0.803252      0.000000      0.449953
    -47.16322      2.37830     24.54058        -0.182136      0.000000      0.191350
    -58.60559      0.00000     27.73220        -0.070104     -0.000000     -0.852190
    -59.66524      2.37830     30.45655        -0.167961     -0.000000     -0.763991
    -55.82705      2.37830     28.64031        -0.033843      0.000000     -0.869321
    -54.76740      0.00000     25.91596        -0.033205     -0.000000     -0.856329
    -66.28197      0.00000     31.36466         0.260503      0.000000     -0.960680
    -47.09102      0.00000     22.28349        -0.190386      0.000000     -0.766067
    -51.98886      2.37830     26.82408        -0.034213     -0.000000     -0.859569
    -50.92921      0.00000     24.09973        -0.040414     -0.000000     -0.862358
    -44.31248      2.37830     23.19161         0.007335     -0.000000     -0.856154
    -63.50343      2.37830     32.27278         0.298524      0.000000     -0.869411
    -62.44378      0.00000     29.54843         0.028490     -0.000000     -0.860757
    -48.15067      2.37830     25.00784        -0.072726      0.000000     -0.839472
    -60.40787      0.00000     28.58504         0.206790     -0.000000      0.672444
    -57.62933      2.37830     29.49315         0.275371      0.000000      0.678502
    -49.95295      2.37830     25.86069         0.220269      0.000000      0.688758
    -56.56968      0.00000     26.76880         0.214146      0.000000      0.680972
    -64.24606      0.00000     30.40127         0.202124      0.000000      0.620736
    -52.73149      0.00000     24.95257         0.207893     -0.000000      0.685460
    -46.11476      2.37830     24.04445         0.191568     -0.000000      0.661872
    -48.89330      0.00000     23.13633         0.233183     -0.000000      0.667036
    -42.27657      2.37830     22.22822         0.949150      0.000000      0.275869
    -45.05511      0.00000     21.32010         0.714734     -0.000000      0.271243
    -53.79114      2.37830     27.67692         0.198939      0.000000      0.672984
    -61.46752      2.37830     31.30939         0.121575      0.000000      0.625372
 -----------------------------------------------------------------------------------
    total drift:                               13.032570      0.000000     27.531171


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -239.38145429 eV

  energy  without entropy=     -239.38145429  energy(sigma->0) =     -239.38145429
 


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


    POTLOK:  cpu time      1.9786: real time      1.9886


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


 writing wavefunctions
     LOOP+:  cpu time  30565.7108: real time  30797.0168
 -----------------------------------------------------------------------------
|                                                                             |
|           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:   -5.516144;  120.000000 electrons
         Band energy:-0.159858E+04;  BLOECHL correction:   -0.008062

 total amount of memory used by VASP MPI-rank0   581934. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      82575. kBytes
   fftplans  :     133557. kBytes
   grid      :     232372. kBytes
   one-center:         27. kBytes
   wavefun   :     103403. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    30689.307
                            User time (sec):    29875.674
                          System time (sec):      813.634
                         Elapsed time (sec):    30921.723
  
                   Maximum memory used (kb):     1282856.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3452363
                          Major page faults:          119
                 Voluntary context switches:         1523
