 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:59:19
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.615-  18 1.09  33 1.16
   2  0.000  0.000  0.549-  23 1.09  38 1.16
   3  0.250  0.500  0.599-  31 1.09  34 1.16
   4  0.250  0.500  0.533-  19 1.09  37 1.16
   5  0.000  0.000  0.483-  20 1.09  42 1.16
   6  0.750  0.500  0.500-  24 1.09  36 1.16
   7  0.500  0.000  0.450-  25 1.09  44 1.16
   8  0.500  0.000  0.516-  28 1.09  40 1.16
   9  0.250  0.500  0.467-  32 1.09  41 1.16
  10  0.000  0.000  0.417-  29 1.09  46 1.16
  11  0.500  0.000  0.582-  26 1.09  47 1.16
  12  0.750  0.500  0.566-  27 1.09  35 1.16
  13  0.250  0.500  0.401-  21 1.09  45 1.16
  14  0.750  0.500  0.434-  17 1.09  43 1.16
  15  0.500  0.000  0.648-  30 1.09  39 1.16
  16  0.750  0.500  0.632-  22 1.09  48 1.16
  17  0.750  0.500  0.451-  14 1.09
  18  0.000  0.000  0.632-   1 1.09
  19  0.250  0.500  0.550-   4 1.09
  20  0.000  0.000  0.500-   5 1.09
  21  0.250  0.500  0.418-  13 1.09
  22  0.750  0.500  0.649-  16 1.09
  23  0.000  0.000  0.566-   2 1.09
  24  0.750  0.500  0.517-   6 1.09
  25  0.500  0.000  0.467-   7 1.09
  26  0.500  0.000  0.599-  11 1.09
  27  0.750  0.500  0.583-  12 1.09
  28  0.500  0.000  0.533-   8 1.09
  29  0.000  0.000  0.434-  10 1.09
  30  0.500  0.000  0.665-  15 1.09
  31  0.250  0.500  0.616-   3 1.09
  32  0.250  0.500  0.484-   9 1.09
  33  0.000  0.000  0.597-   1 1.16
  34  0.250  0.500  0.581-   3 1.16
  35  0.750  0.500  0.548-  12 1.16
  36  0.750  0.500  0.482-   6 1.16
  37  0.250  0.500  0.515-   4 1.16
  38  0.000  0.000  0.531-   2 1.16
  39  0.500  0.000  0.630-  15 1.16
  40  0.500  0.000  0.498-   8 1.16
  41  0.250  0.500  0.449-   9 1.16
  42  0.000  0.000  0.465-   5 1.16
  43  0.750  0.500  0.416-  14 1.16
  44  0.500  0.000  0.432-   7 1.16
  45  0.250  0.500  0.383-  13 1.16
  46  0.000  0.000  0.399-  10 1.16
  47  0.500  0.000  0.564-  11 1.16
  48  0.750  0.500  0.614-  16 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.0899923174
 B/A-ratio  =     0.5232792682
 C/A-ratio  =     6.2696785222
 COS(beta)  =    -0.0491843860
  
  Lattice vectors:
  
 A1 = (   9.0899923174,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  -2.8030835565,   0.0000000000,  56.9223538868)


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 :    2461.1802

  direct lattice vectors                    reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -30.073060509  0.000000000 56.922353887     0.000000000  0.000000000  0.017567791

  length of vectors
     9.089992317  4.756604528 64.378127810     0.124420510  0.210234001  0.017567791

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.000000000  0.615185980
     1.000000000  0.000000000  0.549228438
     0.250000000  0.500000000  0.598696595
     0.250000000  0.500000000  0.532739053
     1.000000000  0.000000000  0.483270897
     0.750000000  0.500000000  0.499760282
     0.500000000  0.000000000  0.450292126
     0.500000000  0.000000000  0.516249668
     0.250000000  0.500000000  0.466781512
     1.000000000  0.000000000  0.417313356
     0.500000000  0.000000000  0.582207209
     0.750000000  0.500000000  0.565717824
     0.250000000  0.500000000  0.400823970
     0.750000000  0.500000000  0.433802741
     0.500000000  0.000000000  0.648164751
     0.750000000  0.500000000  0.631675365
     0.750000000  0.500000000  0.450771562
     1.000000000  0.000000000  0.632154800
     0.250000000  0.500000000  0.549707874
     1.000000000  0.000000000  0.500239718
     0.250000000  0.500000000  0.417792791
     0.750000000  0.500000000  0.648644186
     1.000000000  0.000000000  0.566197259
     0.750000000  0.500000000  0.516729103
     0.500000000  0.000000000  0.467260947
     0.500000000  0.000000000  0.599176030
     0.750000000  0.500000000  0.582686644
     0.500000000  0.000000000  0.533218488
     1.000000000  0.000000000  0.434282176
     0.500000000  0.000000000  0.665133571
     0.250000000  0.500000000  0.615665415
     0.250000000  0.500000000  0.483750332
     1.000000000  0.000000000  0.597168638
     0.250000000  0.500000000  0.580679253
     0.750000000  0.500000000  0.547700482
     0.750000000  0.500000000  0.481742941
     0.250000000  0.500000000  0.514721711
     1.000000000  0.000000000  0.531211097
     0.500000000  0.000000000  0.630147409
     0.500000000  0.000000000  0.498232326
     0.250000000  0.500000000  0.448764170
     1.000000000  0.000000000  0.465253555
     0.750000000  0.500000000  0.415785399
     0.500000000  0.000000000  0.432274784
     0.250000000  0.500000000  0.382806628
     1.000000000  0.000000000  0.399296014
     0.500000000  0.000000000  0.564189867
     0.750000000  0.500000000  0.613658023

  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
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48

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

 
 
 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)
     0.022002219  0.000000000  0.011624151     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.017567791     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.024884102  0.042046800  0.017567791

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000 -0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000 -0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000 -0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.022002  0.000000  0.011624      2.000000
  0.044004  0.000000  0.023248      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.022002  0.042047  0.011624      4.000000
  0.044004  0.042047  0.023248      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.022002  0.084094  0.011624      4.000000
  0.044004  0.084094  0.023248      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    108
   number of dos      NEDOS =    301   number of ions     NIONS =     48
   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=  13806
   dimension x,y,z NGX =    90 NGY =   48 NGZ =  630
   dimension x,y,z NGXF=   180 NGYF=   96 NGZF= 1260
   support grid    NGXF=   180 NGYF=   96 NGZF= 1260
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 16.78, 16.27 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 33.55, 32.54 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 =      0    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.  22.24 11.64157.48*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=  -0.189E-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 =     160.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.23E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      51.27       346.02
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.658264  1.243939  5.895568  0.433312
  Thomas-Fermi vector in A             =   1.730032
 
 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           28
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     2461.18
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -30.073060509  0.000000000 56.922353887     0.000000000  0.000000000  0.017567791

  length of vectors
     9.089992317  4.756604528 64.378127810     0.124420510  0.210234001  0.017567791


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.02200222  0.00000000  0.01162415       0.080
   0.04400444  0.00000000  0.02324830       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02200222  0.04204680  0.01162415       0.160
   0.04400444  0.04204680  0.02324830       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02200222  0.08409360  0.01162415       0.160
   0.04400444  0.08409360  0.02324830       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  0.61518598
   0.00000000  0.00000000  0.54922844
   0.25000000  0.50000000  0.59869659
   0.25000000  0.50000000  0.53273905
   0.00000000  0.00000000  0.48327090
   0.75000000  0.50000000  0.49976028
   0.50000000  0.00000000  0.45029213
   0.50000000  0.00000000  0.51624967
   0.25000000  0.50000000  0.46678151
   0.00000000  0.00000000  0.41731336
   0.50000000  0.00000000  0.58220721
   0.75000000  0.50000000  0.56571782
   0.25000000  0.50000000  0.40082397
   0.75000000  0.50000000  0.43380274
   0.50000000  0.00000000  0.64816475
   0.75000000  0.50000000  0.63167537
   0.75000000  0.50000000  0.45077156
   0.00000000  0.00000000  0.63215480
   0.25000000  0.50000000  0.54970787
   0.00000000  0.00000000  0.50023972
   0.25000000  0.50000000  0.41779279
   0.75000000  0.50000000  0.64864419
   0.00000000  0.00000000  0.56619726
   0.75000000  0.50000000  0.51672910
   0.50000000  0.00000000  0.46726095
   0.50000000  0.00000000  0.59917603
   0.75000000  0.50000000  0.58268664
   0.50000000  0.00000000  0.53321849
   0.00000000  0.00000000  0.43428218
   0.50000000  0.00000000  0.66513357
   0.25000000  0.50000000  0.61566542
   0.25000000  0.50000000  0.48375033
   0.00000000  0.00000000  0.59716864
   0.25000000  0.50000000  0.58067925
   0.75000000  0.50000000  0.54770048
   0.75000000  0.50000000  0.48174294
   0.25000000  0.50000000  0.51472171
   0.00000000  0.00000000  0.53121110
   0.50000000  0.00000000  0.63014741
   0.50000000  0.00000000  0.49823233
   0.25000000  0.50000000  0.44876417
   0.00000000  0.00000000  0.46525356
   0.75000000  0.50000000  0.41578540
   0.50000000  0.00000000  0.43227478
   0.25000000  0.50000000  0.38280663
   0.00000000  0.00000000  0.39929601
   0.50000000  0.00000000  0.56418987
   0.75000000  0.50000000  0.61365802
 
 position of ions in cartesian coordinates  (Angst):
 -18.50052520  0.00000000 35.01783405
 -16.51698006  0.00000000 31.26337554
 -15.73214083  2.37830226 34.07921943
 -13.74859570  2.37830226 30.32476091
 -14.53343493  0.00000000 27.50891703
  -8.21182698  2.37830226 28.44753166
  -8.99666620  0.00000000 25.63168777
 -10.98021134  0.00000000 29.38614628
 -11.76505057  2.37830226 26.57030240
 -12.54988980  0.00000000 23.75445851
 -12.96375647  0.00000000 33.14060480
 -10.19537211  2.37830226 32.20199017
  -9.78150543  2.37830226 22.81584389
  -6.22828184  2.37830226 24.69307314
 -14.94730161  0.00000000 36.89506331
 -12.17891724  2.37830226 35.95644868
  -6.73858621  2.37830226 25.65897835
 -19.01082956  0.00000000 35.98373926
 -14.25890007  2.37830226 31.29066612
 -15.04373930  0.00000000 28.47482223
 -10.29180980  2.37830226 23.78174909
 -12.68922161  2.37830226 36.92235389
 -17.02728443  0.00000000 32.22928074
  -8.72213134  2.37830226 29.41343686
  -9.50697057  0.00000000 26.59759297
 -13.47406084  0.00000000 34.10651000
 -10.70567647  2.37830226 33.16789537
 -11.49051570  0.00000000 30.35205149
 -13.06019416  0.00000000 24.72036372
 -15.45760597  0.00000000 37.86096852
 -16.24244520  2.37830226 35.04512463
 -12.27535493  2.37830226 27.53620760
 -17.95868858  0.00000000 33.99224454
 -15.19030422  2.37830226 33.05362991
  -9.65353550  2.37830226 31.17640066
  -7.66999036  2.37830226 27.42194214
 -13.20675909  2.37830226 29.29917140
 -15.97514345  0.00000000 30.23778603
 -14.40546499  0.00000000 35.86947380
 -10.43837472  0.00000000 28.36055677
 -11.22321395  2.37830226 25.54471289
 -13.99159832  0.00000000 26.48332751
  -5.68644523  2.37830226 23.66748363
  -8.45482959  0.00000000 24.60609826
  -9.23966882  2.37830226 21.79025437
 -12.00805318  0.00000000 22.72886900
 -12.42191986  0.00000000 32.11501529
 -11.63708063  2.37830226 34.93085917
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  151015
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  150973
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  151037
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  150899
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  150942
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  150969
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  150852
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  150778
 k-point   9 :   0.4000 0.4000-0.0000  plane waves:  150771

 maximum and minimum number of plane-waves per node :     37857    37662

 maximum number of plane-waves:    151037
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  157
   IXMIN=  -22   IYMIN=  -12   IZMIN= -157


 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   460841. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      94288. kBytes
   fftplans  :      68472. kBytes
   grid      :     120846. kBytes
   one-center:         36. kBytes
   wavefun   :     147199. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =315
  (NGX  =180   NGY  = 96   NGZ  =***)
  gives a total of 326025 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     160.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1210 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.131
 Maximum number of real-space cells 4x 7x 1
 Maximum number of reciprocal cells 2x 1x11

    FEWALD:  cpu time      0.0023: real time      0.0023


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




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


    POTLOK:  cpu time      0.9895: real time      0.9953
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     49.2747: real time     49.6796
       DOS:  cpu time      0.0016: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     50.2706: real time     50.6819

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1702152E+04  (-0.6879943E+04)
 number of electron     160.0000000 magnetization 
 augmentation part      160.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000815      0.000000      0.001543 electrons x Angstroem
 Tr[quadrupol]     -1656.178611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.022715 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.28694918
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138563.16820392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.90542243
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00464253
  eigenvalues    EBANDS =      -419.26134217
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1702.15221780 eV

  energy without entropy =     1702.15686033  energy(sigma->0) =     1702.15453907


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




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


     EDDAV:  cpu time     66.7986: real time     67.4424
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time     66.7991: real time     67.4428

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.1554307E+04  (-0.1484563E+04)
 number of electron     160.0000000 magnetization 
 augmentation part      160.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000815      0.000000      0.001543 electrons x Angstroem
 Tr[quadrupol]     -1656.178611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.022715 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.28694918
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138563.16820392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.90542243
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1973.57273054
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       147.84547196 eV

  energy without entropy =      147.84547196  energy(sigma->0) =      147.84547196


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




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


     EDDAV:  cpu time     55.6427: real time     56.1239
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time     55.6431: real time     56.1243

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.4715035E+03  (-0.4699055E+03)
 number of electron     160.0000000 magnetization 
 augmentation part      160.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000815      0.000000      0.001543 electrons x Angstroem
 Tr[quadrupol]     -1656.178611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.022715 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.28694918
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138563.16820392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.90542243
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2445.07625139
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -323.65804889 eV

  energy without entropy =     -323.65804889  energy(sigma->0) =     -323.65804889


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




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


     EDDAV:  cpu time     54.3661: real time     54.8005
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     54.3667: real time     54.8010

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.2533313E+02  (-0.2512757E+02)
 number of electron     160.0000000 magnetization 
 augmentation part      160.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000815      0.000000      0.001543 electrons x Angstroem
 Tr[quadrupol]     -1656.178611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.022715 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.28694918
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138563.16820392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.90542243
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2470.40938618
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -348.99118369 eV

  energy without entropy =     -348.99118369  energy(sigma->0) =     -348.99118369


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




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


     EDDAV:  cpu time     61.6768: real time     62.2121
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6867: real time      2.7045
    MIXING:  cpu time      0.0546: real time      0.0550
    --------------------------------------------
      LOOP:  cpu time     64.4188: real time     64.9722

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.7525196E+00  (-0.7496595E+00)
 number of electron     160.0000001 magnetization 
 augmentation part        5.6279463 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000815      0.000000      0.001543 electrons x Angstroem
 Tr[quadrupol]     -1656.178611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.022715 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33818E+01    rms(broyden)= 0.33818E+01
  rms(prec ) = 0.34207E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        46.28694918
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138563.16820392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.90542243
  PAW double counting   =      5049.42088685    -5077.72916980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2471.16190583
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -349.74370333 eV

  energy without entropy =     -349.74370333  energy(sigma->0) =     -349.74370333


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




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


    POTLOK:  cpu time      0.9960: real time      1.0035
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     54.0957: real time     54.5712
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6741: real time      2.6946
    MIXING:  cpu time      0.0551: real time      0.0557
    --------------------------------------------
      LOOP:  cpu time     57.8286: real time     58.3328

 eigenvalue-minimisations  :  2268
 total energy-change (2. order) : 0.2632241E+02  (-0.5531777E+01)
 number of electron     160.0000001 magnetization 
 augmentation part        4.8992079 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.075431      0.000000     -0.142776 electrons x Angstroem
 Tr[quadrupol]     -1656.781169

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.001168 eV
 added-field ion interaction          2.101268 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18601E+01    rms(broyden)= 0.18601E+01
  rms(prec ) = 0.18774E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3162
  1.3162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        48.40976446
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138829.64758274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       557.93417570
  PAW double counting   =      8050.06174516    -8081.66096499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2194.22074613
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -323.42129078 eV

  energy without entropy =     -323.42129078  energy(sigma->0) =     -323.42129078


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




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


    POTLOK:  cpu time      0.9955: real time      1.0030
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     57.4446: real time     57.9026
       DOS:  cpu time      0.0253: real time      0.0253
    CHARGE:  cpu time      2.6786: real time      2.7386
    MIXING:  cpu time      0.0454: real time      0.0459
    --------------------------------------------
      LOOP:  cpu time     61.1976: real time     61.7238

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.5331960E+01  (-0.1192557E+01)
 number of electron     160.0000001 magnetization 
 augmentation part        4.9095339 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.142877      0.000000     -0.270437 electrons x Angstroem
 Tr[quadrupol]     -1657.388924

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004190 eV
 added-field ion interaction          3.980104 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86375E+00    rms(broyden)= 0.86375E+00
  rms(prec ) = 0.88798E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5138
  0.9341  2.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        50.28557870
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138942.64588464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       565.35589897
  PAW double counting   =     11221.65346238   -11254.67100953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2083.76969409
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -318.08933045 eV

  energy without entropy =     -318.08933045  energy(sigma->0) =     -318.08933045


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




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


    POTLOK:  cpu time      0.9939: real time      1.0026
    SETDIJ:  cpu time      0.0181: real time      0.0182
     EDDAV:  cpu time     58.9072: real time     59.4029
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6963: real time      2.7135
    MIXING:  cpu time      0.0541: real time      0.0543
    --------------------------------------------
      LOOP:  cpu time     62.6700: real time     63.1918

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.1342921E+01  (-0.3623244E+00)
 number of electron     160.0000001 magnetization 
 augmentation part        4.7000574 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.241716      0.000000     -0.457520 electrons x Angstroem
 Tr[quadrupol]     -1658.199225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.011991 eV
 added-field ion interaction          6.733453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27406E+00    rms(broyden)= 0.27406E+00
  rms(prec ) = 0.32538E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4335
  2.1109  1.3395  0.8500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        53.03112624
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139012.46960858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.12240192
  PAW double counting   =     13935.08291160   -13968.88849640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2019.32706222
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.74640968 eV

  energy without entropy =     -316.74640968  energy(sigma->0) =     -316.74640968


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




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


    POTLOK:  cpu time      0.9903: real time      0.9966
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     57.0900: real time     57.5567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6804: real time      2.6970
    MIXING:  cpu time      0.0550: real time      0.0553
    --------------------------------------------
      LOOP:  cpu time     60.8235: real time     61.3134

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.6400068E+00  (-0.6443014E-01)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6734038 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.313696      0.000000     -0.593764 electrons x Angstroem
 Tr[quadrupol]     -1658.744828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.020196 eV
 added-field ion interaction          8.738589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12765E+00    rms(broyden)= 0.12765E+00
  rms(prec ) = 0.20771E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4011
  2.1887  1.5507  0.9325  0.9325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        55.02805768
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139007.06132671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.74515985
  PAW double counting   =     14318.01037344   -14351.46953552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2026.06144934
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.10640284 eV

  energy without entropy =     -316.10640284  energy(sigma->0) =     -316.10640284


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




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


    POTLOK:  cpu time      0.9914: real time      0.9972
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time     57.8258: real time     58.2976
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.6843: real time      2.7058
    MIXING:  cpu time      0.0565: real time      0.0568
    --------------------------------------------
      LOOP:  cpu time     61.5679: real time     62.0675

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.5100596E+00  (-0.1263294E-01)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6842663 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.379489      0.000000     -0.718297 electrons x Angstroem
 Tr[quadrupol]     -1659.277538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.029556 eV
 added-field ion interaction         10.571387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75806E-01    rms(broyden)= 0.75806E-01
  rms(prec ) = 0.17494E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4155
  2.1826  1.5921  1.5921  0.8352  0.8754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.85149534
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139009.63277895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.74627626
  PAW double counting   =     14452.40499439   -14485.70550782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2024.96314025
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.59634326 eV

  energy without entropy =     -315.59634326  energy(sigma->0) =     -315.59634326


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




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


    POTLOK:  cpu time      0.9929: real time      1.0001
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time     58.7889: real time     59.3248
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6804: real time      2.7014
    MIXING:  cpu time      0.0500: real time      0.0502
    --------------------------------------------
      LOOP:  cpu time     62.5267: real time     63.0911

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.6418554E+00  (-0.6565764E-02)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6803712 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.470023      0.000000     -0.889661 electrons x Angstroem
 Tr[quadrupol]     -1659.997471

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.045340 eV
 added-field ion interaction         13.093396 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60017E-01    rms(broyden)= 0.60017E-01
  rms(prec ) = 0.16084E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4341
  2.3933  1.9760  1.6542  0.9156  0.8326  0.8326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        59.35771968
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139015.82490805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.84937058
  PAW double counting   =     14451.26840001   -14484.47314383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2020.83424405
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.95448789 eV

  energy without entropy =     -314.95448789  energy(sigma->0) =     -314.95448789


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




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


    POTLOK:  cpu time      0.9901: real time      0.9964
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time     62.6426: real time     63.2653
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7717: real time      2.7914
    MIXING:  cpu time      0.0558: real time      0.0562
    --------------------------------------------
      LOOP:  cpu time     66.4729: real time     67.1222

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.3055998E+00  (-0.2841294E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5634912 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.650135      0.000000     -1.230577 electrons x Angstroem
 Tr[quadrupol]     -1661.424398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.086746 eV
 added-field ion interaction         18.110756 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15050E+01    rms(broyden)= 0.15050E+01
  rms(prec ) = 0.17188E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2291
  2.3949  1.9645  1.6600  0.9158  0.8330  0.8330  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        64.33367420
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139027.93048495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.02538773
  PAW double counting   =     14456.19746146   -14489.27548086
  entropy T*S    EENTRO =        -0.00461436
  eigenvalues    EBANDS =     -2014.30834865
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.26008767 eV

  energy without entropy =     -315.25547331  energy(sigma->0) =     -315.25778049


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




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


    POTLOK:  cpu time      0.9963: real time      1.0029
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time     54.5028: real time     54.9479
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.7037: real time      2.7210
    MIXING:  cpu time      0.0574: real time      0.0577
    --------------------------------------------
      LOOP:  cpu time     58.2727: real time     58.7419

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.1199583E+01  (-0.4202231E-01)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6719329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.614721      0.000000     -1.163545 electrons x Angstroem
 Tr[quadrupol]     -1661.176002

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.077553 eV
 added-field ion interaction         17.124217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66819E-01    rms(broyden)= 0.66732E-01
  rms(prec ) = 0.14960E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1527
  2.4822  2.0483  1.6442  0.9294  0.8345  0.8345  0.3940  0.0543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        63.35632768
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139024.74341689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.90300929
  PAW double counting   =     14436.11812367   -14469.20939749
  entropy T*S    EENTRO =        -0.00001174
  eigenvalues    EBANDS =     -2015.18745708
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.06050479 eV

  energy without entropy =     -314.06049306  energy(sigma->0) =     -314.06049893


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




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


    POTLOK:  cpu time      0.9877: real time      1.0016
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     60.2368: real time     60.7210
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7622: real time      2.7868
    MIXING:  cpu time      0.0575: real time      0.0580
    --------------------------------------------
      LOOP:  cpu time     64.0537: real time     64.5769

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.2688835E+01  (-0.2028887E-01)
 number of electron     160.0000001 magnetization 
 augmentation part        4.5030487 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.759858      0.000000     -1.438262 electrons x Angstroem
 Tr[quadrupol]     -1662.400739

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.118498 eV
 added-field ion interaction         21.167305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17707E+01    rms(broyden)= 0.17707E+01
  rms(prec ) = 0.21958E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0243
  2.4815  2.0506  1.6429  0.9293  0.8346  0.8346  0.3894  0.0546  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.35847191
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139032.85241297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.83884145
  PAW double counting   =     14410.05801075   -14443.09613593
  entropy T*S    EENTRO =        -0.00596229
  eigenvalues    EBANDS =     -2013.75247057
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.74933988 eV

  energy without entropy =     -316.74337758  energy(sigma->0) =     -316.74635873


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




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


    POTLOK:  cpu time      0.9897: real time      0.9981
    SETDIJ:  cpu time      0.0083: real time      0.0083
     EDDAV:  cpu time     57.5906: real time     58.0847
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7126: real time      2.7336
    MIXING:  cpu time      0.0553: real time      0.0557
    --------------------------------------------
      LOOP:  cpu time     61.3573: real time     61.8812

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.1106489E+01  (-0.6665085E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5384574 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.736075      0.000000     -1.393244 electrons x Angstroem
 Tr[quadrupol]     -1662.205662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111196 eV
 added-field ion interaction         20.504764 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13897E+01    rms(broyden)= 0.13897E+01
  rms(prec ) = 0.16629E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9262
  2.4768  2.0631  1.6362  0.9298  0.8329  0.8329  0.3831  0.0569  0.0251  0.0251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.70323282
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139030.97897968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.80500871
  PAW double counting   =     14405.69717273   -14438.74160736
  entropy T*S    EENTRO =        -0.00680702
  eigenvalues    EBANDS =     -2013.82318849
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.64285053 eV

  energy without entropy =     -315.63604351  energy(sigma->0) =     -315.63944702


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




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


    POTLOK:  cpu time      0.9897: real time      0.9969
    SETDIJ:  cpu time      0.0089: real time      0.0090
     EDDAV:  cpu time     60.2169: real time     60.7145
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.7928: real time      2.8118
    MIXING:  cpu time      0.0596: real time      0.0599
    --------------------------------------------
      LOOP:  cpu time     64.0694: real time     64.5936

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.7117083E+00  (-0.1856649E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5455534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.722187      0.000000     -1.366957 electrons x Angstroem
 Tr[quadrupol]     -1662.110478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107039 eV
 added-field ion interaction         20.117897 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12424E+01    rms(broyden)= 0.12424E+01
  rms(prec ) = 0.14872E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8477
  2.4765  2.0609  1.6366  0.9297  0.8331  0.8331  0.3754  0.0543  0.0516  0.0516
  0.0216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.32052198
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139029.18307631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.71603193
  PAW double counting   =     14395.46990392   -14428.51851406
  entropy T*S    EENTRO =        -0.00349982
  eigenvalues    EBANDS =     -2014.43482763
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.93114223 eV

  energy without entropy =     -314.92764241  energy(sigma->0) =     -314.92939232


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




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


    POTLOK:  cpu time      0.9907: real time      0.9964
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     55.1441: real time     55.6359
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7536: real time      2.7724
    MIXING:  cpu time      0.0607: real time      0.0610
    --------------------------------------------
      LOOP:  cpu time     58.9586: real time     59.4753

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.1752419E+00  (-0.8787829E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5491511 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.717997      0.000000     -1.359026 electrons x Angstroem
 Tr[quadrupol]     -1662.074515

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.105801 eV
 added-field ion interaction         20.001178 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12247E+01    rms(broyden)= 0.12247E+01
  rms(prec ) = 0.14605E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8136
  2.4620  2.0642  1.6324  0.9298  0.8307  0.8307  0.3388  0.2322  0.2322  0.1337
  0.0455  0.0307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.20504101
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139028.65921431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.70254348
  PAW double counting   =     14396.61278776   -14429.66291596
  entropy T*S    EENTRO =        -0.00408102
  eigenvalues    EBANDS =     -2014.65237903
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.75590031 eV

  energy without entropy =     -314.75181928  energy(sigma->0) =     -314.75385979


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




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


    POTLOK:  cpu time      0.9895: real time      0.9962
    SETDIJ:  cpu time      0.0280: real time      0.0281
     EDDAV:  cpu time     59.3085: real time     59.7923
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7479: real time      2.7664
    MIXING:  cpu time      0.0633: real time      0.0636
    --------------------------------------------
      LOOP:  cpu time     63.1379: real time     63.6473

 eigenvalue-minimisations  :  2548
 total energy-change (2. order) : 0.9060538E+00  (-0.2008988E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6415757 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.687235      0.000000     -1.300800 electrons x Angstroem
 Tr[quadrupol]     -1661.842955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096929 eV
 added-field ion interaction         19.144238 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29711E+00    rms(broyden)= 0.29710E+00
  rms(prec ) = 0.32910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7530
  2.4617  2.0643  1.6326  0.9298  0.8305  0.8305  0.3404  0.2356  0.2356  0.1249
  0.0445  0.0326  0.0263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.35697263
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139025.00672137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.56679887
  PAW double counting   =     14392.11909972   -14425.18433766
  entropy T*S    EENTRO =        -0.01242033
  eigenvalues    EBANDS =     -2016.39155617
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.84984655 eV

  energy without entropy =     -313.83742622  energy(sigma->0) =     -313.84363638


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




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


    POTLOK:  cpu time      0.9891: real time      0.9954
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time     52.8333: real time     53.2893
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7354: real time      2.7600
    MIXING:  cpu time      0.0638: real time      0.0641
    --------------------------------------------
      LOOP:  cpu time     56.6325: real time     57.1197

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.2696369E-02  (-0.4931402E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6398446 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.688641      0.000000     -1.303460 electrons x Angstroem
 Tr[quadrupol]     -1661.856210

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097326 eV
 added-field ion interaction         19.183399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29680E+00    rms(broyden)= 0.29680E+00
  rms(prec ) = 0.33058E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.3843  2.0248  1.6870  0.9298  0.8266  0.8266  0.5884  0.5884  0.3053  0.3053
  0.2711  0.2608  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.39573684
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139025.13842508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.56633748
  PAW double counting   =     14391.69993255   -14424.76560839
  entropy T*S    EENTRO =        -0.01254727
  eigenvalues    EBANDS =     -2016.30028681
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.85254292 eV

  energy without entropy =     -313.83999565  energy(sigma->0) =     -313.84626928


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




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


    POTLOK:  cpu time      0.9896: real time      0.9954
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time     61.7004: real time     62.1939
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.7263: real time      2.7469
    MIXING:  cpu time      0.0648: real time      0.0653
    --------------------------------------------
      LOOP:  cpu time     65.4908: real time     66.0113

 eigenvalue-minimisations  :  2692
 total energy-change (2. order) :-0.2223832E-01  (-0.3714570E-01)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6780996 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.673612      0.000000     -1.275015 electrons x Angstroem
 Tr[quadrupol]     -1661.763200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093125 eV
 added-field ion interaction         18.764756 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12374E+00    rms(broyden)= 0.12373E+00
  rms(prec ) = 0.18061E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  2.3131  1.7874  1.7874  1.1312  1.1312  0.9258  0.7931  0.7931  0.3598  0.3598
  0.2653  0.2653  0.2364  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        64.98129533
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139023.94640092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.50188613
  PAW double counting   =     14381.04143300   -14414.12892194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2017.02639061
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.87478123 eV

  energy without entropy =     -313.87478123  energy(sigma->0) =     -313.87478123


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




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


    POTLOK:  cpu time      0.9894: real time      0.9968
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time     56.7645: real time     57.2745
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.6633: real time      2.6812
    MIXING:  cpu time      0.0659: real time      0.0663
    --------------------------------------------
      LOOP:  cpu time     60.4951: real time     61.0308

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.7628819E-01  (-0.5139987E-02)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6791498 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.682886      0.000000     -1.292569 electrons x Angstroem
 Tr[quadrupol]     -1661.924967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095707 eV
 added-field ion interaction         19.023105 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14672E+00    rms(broyden)= 0.14672E+00
  rms(prec ) = 0.19827E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0034
  2.7129  2.7129  2.3449  1.7260  1.7260  0.8988  0.8200  0.8200  0.6475  0.3752
  0.3752  0.2875  0.2875  0.2439  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.23706242
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139023.48338820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.35160423
  PAW double counting   =     14384.00103922   -14417.11504092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2017.64466393
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.95106942 eV

  energy without entropy =     -313.95106942  energy(sigma->0) =     -313.95106942


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




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


    POTLOK:  cpu time      0.9929: real time      0.9984
    SETDIJ:  cpu time      0.0098: real time      0.0099
     EDDAV:  cpu time     58.3823: real time     58.9096
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      2.7132: real time      2.7331
    MIXING:  cpu time      0.0685: real time      0.0690
    --------------------------------------------
      LOOP:  cpu time     62.1669: real time     62.7203

 eigenvalue-minimisations  :  2500
 total energy-change (2. order) :-0.6389281E-01  (-0.7527581E-02)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6812980 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.700148      0.000000     -1.325242 electrons x Angstroem
 Tr[quadrupol]     -1662.190701

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100606 eV
 added-field ion interaction         19.503964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17594E+00    rms(broyden)= 0.17594E+00
  rms(prec ) = 0.22200E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0916
  3.5468  3.5468  2.3181  1.8742  1.7366  0.8842  0.8441  0.8441  0.6578  0.6578
  0.3780  0.3780  0.2857  0.2857  0.2428  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.71302228
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139024.86178882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.26004002
  PAW double counting   =     14388.94563267   -14422.06684952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2016.70733661
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.01496223 eV

  energy without entropy =     -314.01496223  energy(sigma->0) =     -314.01496223


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




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


    POTLOK:  cpu time      0.9928: real time      0.9990
    SETDIJ:  cpu time      0.0087: real time      0.0087
     EDDAV:  cpu time     59.6950: real time     60.1980
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6910: real time      2.7117
    MIXING:  cpu time      0.0705: real time      0.0710
    --------------------------------------------
      LOOP:  cpu time     63.4585: real time     63.9889

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.1657342E+00  (-0.3549299E-02)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6845952 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.690354      0.000000     -1.306704 electrons x Angstroem
 Tr[quadrupol]     -1662.233672

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097811 eV
 added-field ion interaction         19.231128 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18831E+00    rms(broyden)= 0.18831E+00
  rms(prec ) = 0.23364E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1377
  4.0915  4.0915  2.3111  1.9827  1.6213  0.8966  0.8271  0.8271  0.7655  0.7655
  0.6527  0.3773  0.3773  0.2860  0.2860  0.2431  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.44298093
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139025.91912972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.24355854
  PAW double counting   =     14390.73489142   -14423.86880007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2015.51651527
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.18069640 eV

  energy without entropy =     -314.18069640  energy(sigma->0) =     -314.18069640


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




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


    POTLOK:  cpu time      0.9918: real time      0.9994
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time     57.6036: real time     58.0741
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6942: real time      2.7123
    MIXING:  cpu time      0.0714: real time      0.0717
    --------------------------------------------
      LOOP:  cpu time     61.3756: real time     61.8722

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.1304124E+00  (-0.1740920E-02)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6853083 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.681835      0.000000     -1.290578 electrons x Angstroem
 Tr[quadrupol]     -1662.269842

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095412 eV
 added-field ion interaction         18.993803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19362E+00    rms(broyden)= 0.19362E+00
  rms(prec ) = 0.23933E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2604
  5.0699  5.0699  2.2746  2.2746  1.5403  1.0368  1.0368  0.9079  0.8357  0.8357
  0.7103  0.7103  0.3771  0.3771  0.2860  0.2860  0.2430  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.20805547
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139026.84850840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.23144471
  PAW double counting   =     14397.25269474   -14430.39410762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2014.46300549
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.31110883 eV

  energy without entropy =     -314.31110883  energy(sigma->0) =     -314.31110883


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




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


    POTLOK:  cpu time      0.9935: real time      0.9995
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time     58.3342: real time     58.8368
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.6772: real time      2.6942
    MIXING:  cpu time      0.0754: real time      0.0758
    --------------------------------------------
      LOOP:  cpu time     62.0969: real time     62.6228

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.1682927E+00  (-0.1487981E-02)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6869242 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.671533      0.000000     -1.271078 electrons x Angstroem
 Tr[quadrupol]     -1662.363796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.092550 eV
 added-field ion interaction         18.706821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20033E+00    rms(broyden)= 0.20033E+00
  rms(prec ) = 0.24641E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3441
  5.7638  5.7638  2.3827  2.3827  1.4707  1.2219  1.2219  0.9332  0.9332  0.8931
  0.7871  0.7871  0.6956  0.3772  0.3772  0.2860  0.2860  0.2431  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        64.92393437
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139029.33988213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.24968850
  PAW double counting   =     14400.42181424   -14433.57236679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2011.86490752
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.47940157 eV

  energy without entropy =     -314.47940157  energy(sigma->0) =     -314.47940157


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




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


    POTLOK:  cpu time      0.9938: real time      1.0000
    SETDIJ:  cpu time      0.0156: real time      0.0157
     EDDAV:  cpu time     56.0041: real time     56.4556
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6998: real time      2.7175
    MIXING:  cpu time      0.0685: real time      0.0692
    --------------------------------------------
      LOOP:  cpu time     59.7823: real time     60.2584

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.5499660E-01  (-0.1363664E-02)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6850626 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.673600      0.000000     -1.274992 electrons x Angstroem
 Tr[quadrupol]     -1662.533148

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093121 eV
 added-field ion interaction         18.764425 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20855E+00    rms(broyden)= 0.20855E+00
  rms(prec ) = 0.25377E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3297
  5.9508  5.9508  2.3606  2.3606  1.4725  1.3708  1.3708  0.8678  0.8678  0.9422
  0.8035  0.8035  0.3772  0.3772  0.6538  0.5029  0.2860  0.2860  0.2431  0.0460
  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        64.98096844
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139032.41203667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.27991805
  PAW double counting   =     14400.16263297   -14433.31546004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2008.93273868
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.53439816 eV

  energy without entropy =     -314.53439816  energy(sigma->0) =     -314.53439816


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




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


    POTLOK:  cpu time      0.9939: real time      0.9998
    SETDIJ:  cpu time      0.0154: real time      0.0154
     EDDAV:  cpu time     59.4000: real time     59.8850
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.6718: real time      2.6892
    MIXING:  cpu time      0.0786: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time     63.1603: real time     63.6690

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1694285E-01  (-0.2231547E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6849910 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.674296      0.000000     -1.276309 electrons x Angstroem
 Tr[quadrupol]     -1662.632068

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.093314 eV
 added-field ion interaction         18.783798 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20962E+00    rms(broyden)= 0.20962E+00
  rms(prec ) = 0.25482E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3872
  6.1099  6.1099  2.4054  2.4054  1.8477  1.8477  1.4797  0.9080  0.9080  0.9113
  0.9113  0.9122  0.7259  0.7259  0.6634  0.3772  0.3772  0.2860  0.2860  0.2431
  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.00014850
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139034.28059226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.29529516
  PAW double counting   =     14397.58002199   -14430.73291854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2007.11561362
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.55134101 eV

  energy without entropy =     -314.55134101  energy(sigma->0) =     -314.55134101


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




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


    POTLOK:  cpu time      0.9940: real time      1.0001
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time     59.4025: real time     59.9011
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      2.6792: real time      2.7012
    MIXING:  cpu time      0.0805: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time     63.1703: real time     63.6977

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.7206552E-01  (-0.4203575E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6820997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.689829      0.000000     -1.305710 electrons x Angstroem
 Tr[quadrupol]     -1662.921816

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097662 eV
 added-field ion interaction         19.216509 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20774E+00    rms(broyden)= 0.20774E+00
  rms(prec ) = 0.25263E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4072
  5.9621  5.9621  2.4521  2.4521  2.3561  2.3561  1.3557  0.9973  0.9973  1.0500
  0.9369  0.9369  0.7721  0.7721  0.6802  0.6802  0.3772  0.3772  0.2860  0.2860
  0.2431  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.42851126
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139038.49138816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.32864754
  PAW double counting   =     14393.16507928   -14426.31022802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2003.30221515
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.47927549 eV

  energy without entropy =     -314.47927549  energy(sigma->0) =     -314.47927549


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




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


    POTLOK:  cpu time      0.9939: real time      1.0014
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time     61.3100: real time     61.8177
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      2.6609: real time      2.6841
    MIXING:  cpu time      0.0823: real time      0.0831
    --------------------------------------------
      LOOP:  cpu time     65.0586: real time     65.5977

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1013367E+00  (-0.5233953E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6803143 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.705296      0.000000     -1.334985 electrons x Angstroem
 Tr[quadrupol]     -1663.132808

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.102091 eV
 added-field ion interaction         19.647359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20230E+00    rms(broyden)= 0.20230E+00
  rms(prec ) = 0.24721E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3498
  5.9746  5.9746  2.4467  2.4467  2.3528  2.3528  1.3587  0.9966  0.9966  1.0488
  0.9354  0.9354  0.7715  0.7715  0.6810  0.6810  0.3772  0.3772  0.2860  0.2860
  0.2431  0.0460  0.0304  0.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.85493256
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139041.12387727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.34314887
  PAW double counting   =     14389.13268638   -14422.27017670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2001.01697041
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.37793881 eV

  energy without entropy =     -314.37793881  energy(sigma->0) =     -314.37793881


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




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


    POTLOK:  cpu time      0.9924: real time      0.9996
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time     51.7915: real time     52.2371
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6983: real time      2.7152
    MIXING:  cpu time      0.0844: real time      0.0853
    --------------------------------------------
      LOOP:  cpu time     55.5807: real time     56.0514

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.1578240E-01  (-0.1405209E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6810853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.703035      0.000000     -1.330706 electrons x Angstroem
 Tr[quadrupol]     -1663.110247

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101437 eV
 added-field ion interaction         19.584381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20268E+00    rms(broyden)= 0.20268E+00
  rms(prec ) = 0.24761E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3073
  5.9776  5.9776  2.4171  2.4171  2.3716  2.3716  1.3580  1.0497  0.9942  0.9942
  0.9399  0.9399  0.7717  0.7717  0.6794  0.6794  0.3772  0.3772  0.2860  0.2860
  0.2431  0.0460  0.0304  0.1632  0.1632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.79260755
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139040.91268604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.34280627
  PAW double counting   =     14389.54280732   -14422.68123548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2001.18033860
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.39372121 eV

  energy without entropy =     -314.39372121  energy(sigma->0) =     -314.39372121


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




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


    POTLOK:  cpu time      0.9952: real time      1.0011
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time     62.8203: real time     63.3312
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      2.6741: real time      2.6976
    MIXING:  cpu time      0.0889: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     66.5921: real time     67.1330

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.4557908E-02  (-0.5469026E-05)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6808875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.703925      0.000000     -1.332391 electrons x Angstroem
 Tr[quadrupol]     -1663.122877

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101694 eV
 added-field ion interaction         19.609171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20253E+00    rms(broyden)= 0.20253E+00
  rms(prec ) = 0.24744E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3162
  6.0588  6.0588  2.4758  2.4758  2.3287  2.3287  0.8449  1.3627  0.9816  0.9816
  1.0200  0.9703  0.9703  0.7774  0.7774  0.6707  0.6707  0.3772  0.3772  0.2860
  0.2860  0.2431  0.4105  0.4105  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.81714045
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139041.07268217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.34403157
  PAW double counting   =     14388.94297992   -14422.08095169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2001.04199914
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.38916330 eV

  energy without entropy =     -314.38916330  energy(sigma->0) =     -314.38916330


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




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


    POTLOK:  cpu time      0.9933: real time      1.0003
    SETDIJ:  cpu time      0.0273: real time      0.0274
     EDDAV:  cpu time     62.0913: real time     62.5844
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7112: real time      2.7287
    MIXING:  cpu time      0.0925: real time      0.0930
    --------------------------------------------
      LOOP:  cpu time     65.9162: real time     66.4345

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2991304E-01  (-0.1791866E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6812843 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.699679      0.000000     -1.324354 electrons x Angstroem
 Tr[quadrupol]     -1663.082069

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100471 eV
 added-field ion interaction         19.490897 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20386E+00    rms(broyden)= 0.20386E+00
  rms(prec ) = 0.24877E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3197
  5.5584  5.5584  2.4954  2.4954  2.2676  2.2676  1.5452  1.5452  1.2527  1.2527
  1.0154  1.0154  0.9220  0.9220  0.3772  0.3772  0.7816  0.7816  0.6672  0.6672
  0.2860  0.2860  0.2431  0.4881  0.4881  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.70008953
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139040.71705456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.34415093
  PAW double counting   =     14391.03421841   -14424.17443768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2001.30836074
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.41907634 eV

  energy without entropy =     -314.41907634  energy(sigma->0) =     -314.41907634


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




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


    POTLOK:  cpu time      0.9951: real time      1.0011
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time     62.3321: real time     62.8517
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6727: real time      2.6907
    MIXING:  cpu time      0.0955: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time     66.1070: real time     66.6512

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6474971E-01  (-0.7301705E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6802538 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.709441      0.000000     -1.342832 electrons x Angstroem
 Tr[quadrupol]     -1663.187658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.103295 eV
 added-field ion interaction         19.762835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20075E+00    rms(broyden)= 0.20075E+00
  rms(prec ) = 0.24570E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3062
  5.3296  5.3296  2.4496  2.4496  2.2888  2.2888  1.9667  1.9667  1.2559  1.2559
  1.0188  1.0188  0.9353  0.9353  0.3772  0.3772  0.7704  0.7704  0.6706  0.6706
  0.5734  0.5734  0.2860  0.2860  0.2431  0.4095  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.96920466
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139041.77224784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.34712592
  PAW double counting   =     14387.71210292   -14420.84795556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2000.46487449
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.35432663 eV

  energy without entropy =     -314.35432663  energy(sigma->0) =     -314.35432663


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




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


    POTLOK:  cpu time      0.9936: real time      1.0003
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time     52.1487: real time     52.5937
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6927: real time      2.7128
    MIXING:  cpu time      0.0989: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     55.9455: real time     56.4179

 eigenvalue-minimisations  :  2172
 total energy-change (2. order) :-0.2297183E-01  (-0.1264697E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6806579 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.706147      0.000000     -1.336597 electrons x Angstroem
 Tr[quadrupol]     -1663.155160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.102338 eV
 added-field ion interaction         19.671083 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20171E+00    rms(broyden)= 0.20171E+00
  rms(prec ) = 0.24664E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3305
  5.4911  5.4911  2.5086  2.5086  2.4002  2.4002  2.1769  2.1769  1.2835  1.2835
  0.9762  0.9762  0.9344  0.9344  0.7444  0.7444  0.3772  0.3772  0.7771  0.7771
  0.6648  0.6648  0.2860  0.2860  0.5125  0.5125  0.2431  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.87841017
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139041.47260347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.34617131
  PAW double counting   =     14387.97028085   -14421.10711960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2000.69475547
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.37729846 eV

  energy without entropy =     -314.37729846  energy(sigma->0) =     -314.37729846


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




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


    POTLOK:  cpu time      0.9947: real time      1.0008
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time     57.0441: real time     57.5107
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6741: real time      2.6913
    MIXING:  cpu time      0.1055: real time      0.1063
    --------------------------------------------
      LOOP:  cpu time     60.8301: real time     61.3210

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.3216710E-01  (-0.1090401E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6792207 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.712520      0.000000     -1.348660 electrons x Angstroem
 Tr[quadrupol]     -1663.259732

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.104193 eV
 added-field ion interaction         19.848618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19985E+00    rms(broyden)= 0.19985E+00
  rms(prec ) = 0.24480E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4065
  4.9423  4.9423  3.8843  3.8843  2.5208  2.5208  2.4499  2.4499  1.3503  1.3503
  1.0341  1.0341  0.8969  0.8969  0.8622  0.8622  0.3772  0.3772  0.8105  0.8105
  0.6614  0.6614  0.6314  0.6314  0.2860  0.2860  0.2431  0.4623  0.0460  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.05408921
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139042.75285272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.35125124
  PAW double counting   =     14394.48316118   -14427.62213002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1999.56096801
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.34513135 eV

  energy without entropy =     -314.34513135  energy(sigma->0) =     -314.34513135


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




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


    POTLOK:  cpu time      0.9960: real time      1.0015
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time     64.5215: real time     65.0333
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7007: real time      2.7185
    MIXING:  cpu time      0.1024: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time     68.3327: real time     68.8684

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.2122264E+00  (-0.9686992E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6761058 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.745186      0.000000     -1.410490 electrons x Angstroem
 Tr[quadrupol]     -1663.593025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113966 eV
 added-field ion interaction         20.758576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18939E+00    rms(broyden)= 0.18939E+00
  rms(prec ) = 0.23440E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4591
  5.2053  5.2053  4.5530  4.5530  2.9683  2.9683  2.1518  2.1518  1.2309  1.2309
  1.0431  1.0431  1.0238  1.0238  0.3772  0.3772  0.8834  0.8834  0.7232  0.7232
  0.7574  0.7574  0.7057  0.7057  0.2860  0.2860  0.2431  0.5753  0.5182  0.0460
  0.0304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.95427460
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139045.56394440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.34674538
  PAW double counting   =     14399.25319908   -14432.38695448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1997.43854290
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.13290497 eV

  energy without entropy =     -314.13290497  energy(sigma->0) =     -314.13290497


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




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


    POTLOK:  cpu time      0.9947: real time      1.0006
    SETDIJ:  cpu time      0.0152: real time      0.0152
     EDDAV:  cpu time     61.0188: real time     61.5229
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.7397: real time      2.7584
    MIXING:  cpu time      0.1142: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time     64.8842: real time     65.4135

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.2512520E+00  (-0.2364034E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6484404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.791042      0.000000     -1.497287 electrons x Angstroem
 Tr[quadrupol]     -1664.074260

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128423 eV
 added-field ion interaction         22.035996 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21093E+00    rms(broyden)= 0.21093E+00
  rms(prec ) = 0.22444E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4130
  5.1997  5.1997  4.5412  4.5412  2.9867  2.9867  2.1406  2.1406  1.2327  1.2327
  1.0417  1.0417  0.3772  0.3772  1.0257  1.0257  0.8832  0.8832  0.7233  0.7233
  0.7576  0.7576  0.7052  0.7052  0.2860  0.2860  0.5751  0.5184  0.2431  0.0460
  0.0304  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.21723720
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139049.73153415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.34594452
  PAW double counting   =     14398.85191995   -14431.97575771
  entropy T*S    EENTRO =        -0.00728641
  eigenvalues    EBANDS =     -1994.28449411
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.88165294 eV

  energy without entropy =     -313.87436653  energy(sigma->0) =     -313.87800973


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




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


    POTLOK:  cpu time      0.9966: real time      1.0028
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time     52.1834: real time     52.5978
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7562: real time      2.7797
    MIXING:  cpu time      0.1119: real time      0.1145
    --------------------------------------------
      LOOP:  cpu time     56.0628: real time     56.5096

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.1191918E-02  (-0.8704803E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6505486 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.790642      0.000000     -1.496528 electrons x Angstroem
 Tr[quadrupol]     -1664.069354

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128293 eV
 added-field ion interaction         22.024836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20784E+00    rms(broyden)= 0.20784E+00
  rms(prec ) = 0.22156E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3701
  5.0290  5.0290  4.7731  4.1952  4.1952  2.3753  2.0863  2.0863  1.1248  1.1248
  1.1460  1.1460  1.0025  1.0025  0.3772  0.3772  0.7373  0.7373  0.8341  0.8341
  0.7565  0.7565  0.7249  0.7249  0.2860  0.2860  0.5638  0.5239  0.2431  0.0460
  0.0304  0.0289  0.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.20620660
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139049.68035722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.34587504
  PAW double counting   =     14398.85544855   -14431.97935290
  entropy T*S    EENTRO =        -0.00720199
  eigenvalues    EBANDS =     -1994.32578069
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.88284485 eV

  energy without entropy =     -313.87564286  energy(sigma->0) =     -313.87924386


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




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


    POTLOK:  cpu time      0.9920: real time      0.9990
    SETDIJ:  cpu time      0.0158: real time      0.0158
     EDDAV:  cpu time     61.1707: real time     61.7282
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7222: real time      2.7408
    MIXING:  cpu time      0.1175: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     65.0188: real time     65.6027

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.5321262E-02  (-0.1724285E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6518973 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.789215      0.000000     -1.493827 electrons x Angstroem
 Tr[quadrupol]     -1664.055473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127831 eV
 added-field ion interaction         21.985078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20390E+00    rms(broyden)= 0.20390E+00
  rms(prec ) = 0.21840E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3377
  5.0885  5.0885  4.8541  4.1535  4.1535  2.3055  2.1161  2.1161  1.1518  1.1518
  1.1161  1.1161  1.0231  1.0231  0.7361  0.7361  0.8085  0.8085  0.7717  0.7717
  0.7179  0.7179  0.3772  0.3772  0.5409  0.5409  0.2860  0.2860  0.2431  0.0973
  0.0460  0.0304  0.0656  0.0656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.16691130
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139049.59127451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.34719240
  PAW double counting   =     14398.53275650   -14431.65663946
  entropy T*S    EENTRO =        -0.00709866
  eigenvalues    EBANDS =     -1994.38233144
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.88816612 eV

  energy without entropy =     -313.88106746  energy(sigma->0) =     -313.88461679


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




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


    POTLOK:  cpu time      0.9936: real time      0.9998
    SETDIJ:  cpu time      0.0156: real time      0.0156
     EDDAV:  cpu time     61.5480: real time     62.0321
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.7522: real time      2.7715
    MIXING:  cpu time      0.1228: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time     65.4338: real time     65.9443

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2570837E-02  (-0.4646150E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6571953 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.785222      0.000000     -1.486270 electrons x Angstroem
 Tr[quadrupol]     -1663.986655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126540 eV
 added-field ion interaction         21.873857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18774E+00    rms(broyden)= 0.18774E+00
  rms(prec ) = 0.20609E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3088
  5.0511  5.0511  4.8970  4.1839  4.1839  2.3079  2.1044  2.1044  1.1311  1.1311
  1.1096  1.1096  1.0359  1.0359  0.7460  0.7460  0.8246  0.8246  0.7562  0.7562
  0.7309  0.7309  0.3772  0.3772  0.5515  0.5316  0.2860  0.2860  0.2158  0.2431
  0.1154  0.1154  0.0460  0.0304  0.0815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.05698125
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139048.70804075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.34210014
  PAW double counting   =     14400.60025441   -14433.72402294
  entropy T*S    EENTRO =        -0.00653817
  eigenvalues    EBANDS =     -1995.14864699
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.88559528 eV

  energy without entropy =     -313.87905711  energy(sigma->0) =     -313.88232620


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




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


    POTLOK:  cpu time      0.9924: real time      0.9999
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time     59.3329: real time     59.8296
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.6644: real time      2.6857
    MIXING:  cpu time      0.1291: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     63.1320: real time     63.6587

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.8640953E-01  (-0.3410168E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6752071 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.767535      0.000000     -1.452792 electrons x Angstroem
 Tr[quadrupol]     -1663.819617

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120904 eV
 added-field ion interaction         21.381158 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17513E+00    rms(broyden)= 0.17513E+00
  rms(prec ) = 0.22099E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2825
  5.0355  5.0355  4.8534  4.2089  4.2089  2.3107  2.1005  2.1005  1.1066  1.1066
  1.0978  1.0978  1.0589  1.0589  0.8205  0.8205  0.7524  0.7524  0.7590  0.7590
  0.7282  0.7282  0.3772  0.3772  0.3257  0.5473  0.5375  0.2860  0.2860  0.2431
  0.1910  0.1910  0.0460  0.0304  0.1148  0.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.56991860
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139047.43140727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.34419850
  PAW double counting   =     14400.99501513   -14434.12168857
  entropy T*S    EENTRO =        -0.00000883
  eigenvalues    EBANDS =     -1996.03035014
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.97200481 eV

  energy without entropy =     -313.97199598  energy(sigma->0) =     -313.97200040


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




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


    POTLOK:  cpu time      0.9956: real time      1.0024
    SETDIJ:  cpu time      0.0097: real time      0.0098
     EDDAV:  cpu time     60.6842: real time     61.1754
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.7116: real time      2.7296
    MIXING:  cpu time      0.1315: real time      0.1326
    --------------------------------------------
      LOOP:  cpu time     64.5330: real time     65.0503

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.6281770E-01  (-0.2859280E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6763413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.754759      0.000000     -1.428609 electrons x Angstroem
 Tr[quadrupol]     -1663.663413

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116913 eV
 added-field ion interaction         21.025252 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17470E+00    rms(broyden)= 0.17470E+00
  rms(prec ) = 0.22131E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2871
  5.0048  5.0048  5.1571  4.0588  4.0588  2.3806  2.0631  2.0631  1.1588  1.1588
  1.1373  1.1373  0.6603  0.6603  0.9946  0.9946  0.8513  0.8513  0.8012  0.8012
  0.7705  0.7705  0.7204  0.7204  0.3772  0.3772  0.5538  0.5538  0.2860  0.2860
  0.4274  0.2431  0.0460  0.0304  0.1682  0.1682  0.1266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.21800331
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139045.73578201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.33390999
  PAW double counting   =     14393.64227883   -14426.76445405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1997.43109635
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.03482252 eV

  energy without entropy =     -314.03482252  energy(sigma->0) =     -314.03482252


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




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


    POTLOK:  cpu time      0.9940: real time      1.0004
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time     59.9630: real time     60.4811
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      2.6800: real time      2.6975
    MIXING:  cpu time      0.1368: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time     63.7858: real time     64.3285

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.2063980E-01  (-0.1581849E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6768998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.755007      0.000000     -1.429078 electrons x Angstroem
 Tr[quadrupol]     -1663.632329

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116989 eV
 added-field ion interaction         21.032154 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17274E+00    rms(broyden)= 0.17274E+00
  rms(prec ) = 0.21961E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3026
  5.1641  5.1641  5.2250  4.1142  4.1142  2.3451  2.0823  2.0823  0.9772  0.9772
  1.1889  1.1889  0.6316  1.0940  1.0940  0.9803  0.9803  0.9044  0.9044  0.7692
  0.7692  0.7828  0.7828  0.7183  0.7183  0.3772  0.3772  0.5783  0.5783  0.4884
  0.2860  0.2860  0.2431  0.0460  0.0304  0.1648  0.1648  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.22482900
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139045.01582730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.32245538
  PAW double counting   =     14390.33855792   -14423.45462201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1998.13189348
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.01418272 eV

  energy without entropy =     -314.01418272  energy(sigma->0) =     -314.01418272


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




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


    POTLOK:  cpu time      0.9939: real time      1.0004
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time     63.1486: real time     63.6618
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7584: real time      2.7759
    MIXING:  cpu time      0.1414: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time     67.0539: real time     67.5919

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1510724E+00  (-0.1261814E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6575123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.779957      0.000000     -1.476305 electrons x Angstroem
 Tr[quadrupol]     -1663.858155

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124849 eV
 added-field ion interaction         21.727197 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18662E+00    rms(broyden)= 0.18662E+00
  rms(prec ) = 0.20336E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2797
  5.1624  5.1624  5.0728  4.1738  4.1738  2.3392  2.0948  2.0948  1.0957  1.0957
  1.1896  1.1896  0.6589  1.0923  1.0923  0.9796  0.9796  0.9108  0.9108  0.7713
  0.7713  0.7840  0.7840  0.7174  0.7174  0.3772  0.3772  0.5764  0.5764  0.4863
  0.2860  0.2860  0.2431  0.0460  0.0304  0.1650  0.1650  0.1247  0.1536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.91201211
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139046.52976624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.31070442
  PAW double counting   =     14382.43630836   -14415.53684941
  entropy T*S    EENTRO =        -0.00679827
  eigenvalues    EBANDS =     -1997.15103907
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.86311034 eV

  energy without entropy =     -313.85631207  energy(sigma->0) =     -313.85971121


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




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


    POTLOK:  cpu time      0.9954: real time      1.0016
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time     52.5930: real time     53.0288
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7208: real time      2.7422
    MIXING:  cpu time      0.1481: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time     56.4684: real time     56.9328

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.8409800E-02  (-0.8878661E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6612364 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.776928      0.000000     -1.470570 electrons x Angstroem
 Tr[quadrupol]     -1663.817192

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123881 eV
 added-field ion interaction         21.642800 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18294E+00    rms(broyden)= 0.18294E+00
  rms(prec ) = 0.20155E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3028
  5.2827  5.2827  5.3804  4.0016  4.0016  2.4286  2.0910  2.0910  1.3512  1.1966
  1.1966  0.7569  1.1440  1.1440  1.1593  1.1593  0.9656  0.9656  0.9354  0.9354
  0.3772  0.3772  0.7542  0.7542  0.7554  0.7554  0.7224  0.7224  0.5689  0.5689
  0.2860  0.2860  0.4700  0.4700  0.2431  0.0460  0.0304  0.1645  0.1645  0.1252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.82858328
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139046.05663938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.30592631
  PAW double counting   =     14376.38880435   -14409.48347614
  entropy T*S    EENTRO =        -0.00657069
  eigenvalues    EBANDS =     -1997.55046563
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.87152014 eV

  energy without entropy =     -313.86494945  energy(sigma->0) =     -313.86823479


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




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


    POTLOK:  cpu time      0.9915: real time      0.9993
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time     54.0989: real time     54.9533
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.7094: real time      2.7643
    MIXING:  cpu time      0.1434: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time     57.9569: real time     58.8767

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.3814092E-02  (-0.4463850E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6609629 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.777789      0.000000     -1.472202 electrons x Angstroem
 Tr[quadrupol]     -1663.828875

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124156 eV
 added-field ion interaction         21.666810 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18181E+00    rms(broyden)= 0.18181E+00
  rms(prec ) = 0.20046E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3214
  5.2026  5.2026  5.1241  4.0716  4.0716  2.6303  2.6333  2.0914  2.0914  1.4003
  1.4003  0.7288  1.1345  1.1345  1.0993  1.0993  0.9865  0.9865  0.9951  0.9951
  0.3772  0.3772  0.7507  0.7507  0.7509  0.7509  0.7263  0.7263  0.5720  0.5720
  0.2860  0.2860  0.4839  0.4563  0.4563  0.2431  0.0460  0.0304  0.1645  0.1645
  0.1252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.85231756
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139046.12316970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.30499644
  PAW double counting   =     14378.87743069   -14411.97497561
  entropy T*S    EENTRO =        -0.00654503
  eigenvalues    EBANDS =     -1997.50007816
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.86770605 eV

  energy without entropy =     -313.86116102  energy(sigma->0) =     -313.86443353


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




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


    POTLOK:  cpu time      0.9873: real time      1.0057
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     59.7949: real time     60.4609
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7211: real time      2.7426
    MIXING:  cpu time      0.1549: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time     63.6652: real time     64.3721

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.9069193E-02  (-0.7458300E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6523727 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.780915      0.000000     -1.478117 electrons x Angstroem
 Tr[quadrupol]     -1663.855516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125156 eV
 added-field ion interaction         21.753873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21684E+00    rms(broyden)= 0.21684E+00
  rms(prec ) = 0.22836E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2896
  5.1844  5.1844  4.9553  4.1201  4.1201  2.6644  2.6497  2.0960  2.0960  1.4063
  1.4063  0.7286  1.1268  1.1268  1.0873  1.0873  0.9875  0.9875  1.0116  1.0116
  0.3772  0.3772  0.7499  0.7499  0.7543  0.7543  0.7227  0.7227  0.5735  0.5735
  0.2860  0.2860  0.4838  0.4581  0.4581  0.2431  0.1645  0.1645  0.0460  0.0304
  0.0229  0.1252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.93838155
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139046.37040086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.30578831
  PAW double counting   =     14375.37800840   -14408.47155647
  entropy T*S    EENTRO =        -0.00995276
  eigenvalues    EBANDS =     -1997.33122278
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.85863685 eV

  energy without entropy =     -313.84868409  energy(sigma->0) =     -313.85366047


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




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


    POTLOK:  cpu time      0.9948: real time      1.0034
    SETDIJ:  cpu time      0.0101: real time      0.0102
     EDDAV:  cpu time     52.0301: real time     52.4506
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.7517: real time      2.7693
    MIXING:  cpu time      0.1588: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time     55.9475: real time     56.3952

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.3589259E-02  (-0.1220771E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6566473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.779364      0.000000     -1.475182 electrons x Angstroem
 Tr[quadrupol]     -1663.838279

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124659 eV
 added-field ion interaction         21.710671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19753E+00    rms(broyden)= 0.19753E+00
  rms(prec ) = 0.21178E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3354
  5.3697  5.3697  5.5657  3.8105  3.8676  3.8676  2.9482  2.1351  2.1351  1.5880
  1.5880  0.7255  1.2971  1.0654  1.0654  1.1210  1.1210  0.9867  0.9230  0.9230
  0.8508  0.8508  0.7421  0.7421  0.3772  0.3772  0.7026  0.7026  0.6464  0.6464
  0.5151  0.5151  0.2860  0.2860  0.4374  0.4374  0.2431  0.0583  0.0460  0.0304
  0.1645  0.1645  0.1252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.89567589
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139046.20123736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.30547444
  PAW double counting   =     14375.58910773   -14408.68319547
  entropy T*S    EENTRO =        -0.00798396
  eigenvalues    EBANDS =     -1997.46238514
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.86222611 eV

  energy without entropy =     -313.85424215  energy(sigma->0) =     -313.85823413


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




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


    POTLOK:  cpu time      0.9938: real time      1.0000
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time     52.0229: real time     52.4581
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7287: real time      2.7461
    MIXING:  cpu time      0.1648: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time     55.9236: real time     56.3833

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.4993450E-02  (-0.1270908E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6552667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.780737      0.000000     -1.477780 electrons x Angstroem
 Tr[quadrupol]     -1663.857227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125099 eV
 added-field ion interaction         21.748916 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20156E+00    rms(broyden)= 0.20156E+00
  rms(prec ) = 0.21483E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3369
  5.4207  5.4207  5.2994  4.4423  3.9198  3.9198  3.2329  2.1562  2.0640  1.6239
  1.6239  1.4046  0.7250  1.1346  1.1346  1.0467  1.0467  0.9760  0.8979  0.8979
  0.8457  0.8457  0.7445  0.7445  0.3772  0.3772  0.7162  0.7162  0.6622  0.6622
  0.5159  0.5159  0.4945  0.4945  0.2860  0.2860  0.2431  0.0609  0.0460  0.0304
  0.1645  0.1645  0.1252  0.3187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.93348088
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139046.36408095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.30477621
  PAW double counting   =     14377.20937888   -14410.30465552
  entropy T*S    EENTRO =        -0.00854724
  eigenvalues    EBANDS =     -1997.32990268
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.85723266 eV

  energy without entropy =     -313.84868542  energy(sigma->0) =     -313.85295904


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




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


    POTLOK:  cpu time      0.9937: real time      0.9997
    SETDIJ:  cpu time      0.0143: real time      0.0143
     EDDAV:  cpu time     54.4912: real time     54.9249
       DOS:  cpu time      0.0008: real time      0.0007
    CHARGE:  cpu time      2.7458: real time      2.7669
    MIXING:  cpu time      0.1532: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time     58.3989: real time     58.8609

 eigenvalue-minimisations  :  2292
 total energy-change (2. order) : 0.1851076E-03  (-0.1208700E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6614631 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.779817      0.000000     -1.476040 electrons x Angstroem
 Tr[quadrupol]     -1663.863128

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124804 eV
 added-field ion interaction         21.723294 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17749E+00    rms(broyden)= 0.17749E+00
  rms(prec ) = 0.19700E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4160
  8.0045  5.3588  5.3535  5.3535  3.6948  3.6948  2.4743  1.7564  1.7564  1.5846
  1.5846  0.4412  1.1387  1.1387  0.9758  0.9758  0.9707  0.9707  0.3999  0.3999
  0.7501  0.7501  0.8568  0.7616  0.7616  0.0615  0.2922  0.2922  0.0517  0.0517
  0.0305  0.2687  0.2687  0.2276  0.6945  0.4413  0.4413  0.6024  0.4853  0.5238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.90815370
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139046.44103958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.30502692
  PAW double counting   =     14383.19411739   -14416.29537926
  entropy T*S    EENTRO =        -0.00641480
  eigenvalues    EBANDS =     -1997.22382969
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.85704756 eV

  energy without entropy =     -313.85063275  energy(sigma->0) =     -313.85384015


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




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


    POTLOK:  cpu time      0.9899: real time      1.0019
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time     56.4670: real time     56.9549
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7268: real time      2.7508
    MIXING:  cpu time      0.1528: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time     60.3512: real time     60.8762

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.3956921E-01  (-0.1491615E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6602940 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.790300      0.000000     -1.495881 electrons x Angstroem
 Tr[quadrupol]     -1664.056700

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128182 eV
 added-field ion interaction         22.015302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16705E+00    rms(broyden)= 0.16705E+00
  rms(prec ) = 0.18765E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3857
  7.9936  5.5583  5.3616  5.3616  3.6978  3.6978  2.4739  1.7905  1.7905  1.5830
  1.5830  1.1220  1.1220  1.0012  1.0012  0.9702  0.9702  0.2459  0.2459  0.4004
  0.4004  0.8577  0.7513  0.7513  0.7596  0.7596  0.6989  0.0895  0.0895  0.0044
  0.0523  0.0304  0.3279  0.3279  0.6014  0.3813  0.3813  0.5244  0.4913  0.2388
  0.3229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.19678406
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139048.66250905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.31800581
  PAW double counting   =     14399.52661630   -14432.64454621
  entropy T*S    EENTRO =        -0.00622168
  eigenvalues    EBANDS =     -1995.24792533
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.81747834 eV

  energy without entropy =     -313.81125666  energy(sigma->0) =     -313.81436750


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




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


    POTLOK:  cpu time      0.9923: real time      0.9988
    SETDIJ:  cpu time      0.0171: real time      0.0172
     EDDAV:  cpu time     55.8405: real time     56.3224
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7711: real time      2.7887
    MIXING:  cpu time      0.1527: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time     59.7742: real time     60.2817

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.1245923E-01  (-0.1491514E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6565452 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.793131      0.000000     -1.501240 electrons x Angstroem
 Tr[quadrupol]     -1664.087138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129103 eV
 added-field ion interaction         22.094183 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17150E+00    rms(broyden)= 0.17150E+00
  rms(prec ) = 0.18830E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3825
  7.8796  5.7602  5.3740  5.3740  3.7252  3.7252  2.5885  1.7746  1.7746  1.7697
  1.4707  1.1540  1.1540  0.4142  0.4142  0.9930  0.9930  1.0005  1.0005  0.3962
  0.3962  0.8484  0.7621  0.7621  0.7570  0.7570  0.0569  0.6953  0.0304  0.0468
  0.0645  0.3017  0.3017  0.2255  0.2255  0.4528  0.4528  0.5658  0.5658  0.4768
  0.2255  0.3561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.27474497
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139048.90663231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.31833633
  PAW double counting   =     14399.50490090   -14432.62248225
  entropy T*S    EENTRO =        -0.00671600
  eigenvalues    EBANDS =     -1995.06948853
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.80501911 eV

  energy without entropy =     -313.79830312  energy(sigma->0) =     -313.80166111


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




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


    POTLOK:  cpu time      0.9957: real time      1.0014
    SETDIJ:  cpu time      0.0158: real time      0.0159
     EDDAV:  cpu time     54.9397: real time     55.3825
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7369: real time      2.7541
    MIXING:  cpu time      0.1635: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time     58.8523: real time     59.3188

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.1913929E-02  (-0.4460992E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6595217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.793125      0.000000     -1.501229 electrons x Angstroem
 Tr[quadrupol]     -1664.103451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129100 eV
 added-field ion interaction         22.094009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16505E+00    rms(broyden)= 0.16505E+00
  rms(prec ) = 0.18531E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3854
  7.8498  5.9799  5.3941  5.3941  3.8750  3.8750  2.4048  2.1345  1.7455  1.7455
  1.4793  1.1764  1.1764  0.5266  0.5266  1.0122  1.0122  0.9876  0.9876  0.3856
  0.3856  0.7396  0.7396  0.8295  0.7830  0.7830  0.3145  0.3145  0.0561  0.0304
  0.0556  0.0556  0.5177  0.5177  0.2374  0.2374  0.2174  0.6853  0.3891  0.3891
  0.5767  0.5566  0.4905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.27457319
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139049.13803735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.32032110
  PAW double counting   =     14403.10312306   -14436.22427939
  entropy T*S    EENTRO =        -0.00630920
  eigenvalues    EBANDS =     -1994.83864221
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.80693304 eV

  energy without entropy =     -313.80062384  energy(sigma->0) =     -313.80377844


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




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


    POTLOK:  cpu time      0.9933: real time      0.9989
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time     55.7872: real time     56.2272
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.7453: real time      2.7701
    MIXING:  cpu time      0.1672: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time     59.7086: real time     60.1799

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) : 0.3038084E-02  (-0.2477320E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6603676 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.796430      0.000000     -1.507485 electrons x Angstroem
 Tr[quadrupol]     -1664.175384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130179 eV
 added-field ion interaction         22.186084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16443E+00    rms(broyden)= 0.16443E+00
  rms(prec ) = 0.18612E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3681
  7.8367  5.8874  5.3774  5.3774  3.9183  3.9183  2.5610  1.7377  1.7377  1.7395
  1.7395  0.5914  0.5914  1.1476  1.1476  0.9812  0.9812  0.9661  0.9661  0.3818
  0.3818  0.0556  0.5752  0.5752  0.3374  0.3374  0.7558  0.7558  0.8381  0.7766
  0.7766  0.0551  0.0551  0.0304  0.2371  0.2371  0.2189  0.4530  0.4530  0.6723
  0.5670  0.5670  0.4880  0.4108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.36556965
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139049.93971115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.32395701
  PAW double counting   =     14411.91280038   -14445.04086152
  entropy T*S    EENTRO =        -0.00611133
  eigenvalues    EBANDS =     -1994.12185577
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.80389496 eV

  energy without entropy =     -313.79778363  energy(sigma->0) =     -313.80083929


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




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


    POTLOK:  cpu time      0.9928: real time      0.9992
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time     53.9288: real time     54.3542
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7263: real time      2.7442
    MIXING:  cpu time      0.1570: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time     57.8176: real time     58.2682

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.6652348E-03  (-0.2786584E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6570618 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.798169      0.000000     -1.510775 electrons x Angstroem
 Tr[quadrupol]     -1664.211623

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130748 eV
 added-field ion interaction         22.234507 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16970E+00    rms(broyden)= 0.16970E+00
  rms(prec ) = 0.18770E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1831
  5.1369  5.1369  2.9497  2.9497  2.5316  2.2086  2.2086  1.9692  1.9692  1.2122
  1.2122  1.5576  1.0981  1.0981  1.1646  1.1646  0.3848  0.3848  0.9745  0.9745
  0.0162  0.0298  0.0506  0.0506  0.0836  0.8287  0.8287  0.7394  0.7394  0.3964
  0.3964  0.4428  0.4428  0.5825  0.5825  0.6965  0.6294  0.4987  0.4987  0.5057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.41342385
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139050.43545135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.32617879
  PAW double counting   =     14412.46689651   -14445.59470830
  entropy T*S    EENTRO =        -0.00665698
  eigenvalues    EBANDS =     -1993.67656046
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.80456019 eV

  energy without entropy =     -313.79790321  energy(sigma->0) =     -313.80123170


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




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


    POTLOK:  cpu time      0.9913: real time      0.9974
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time     60.1497: real time     60.6686
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      2.6960: real time      2.7167
    MIXING:  cpu time      0.1534: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time     64.0037: real time     64.5503

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.7166642E+00  (-0.3012877E-01)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6828528 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.699208      0.000000     -1.323462 electrons x Angstroem
 Tr[quadrupol]     -1663.230422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100336 eV
 added-field ion interaction         19.477773 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26905E+00    rms(broyden)= 0.26905E+00
  rms(prec ) = 0.30549E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1661
  5.1509  5.1509  2.9606  2.9606  2.4414  2.1338  2.1338  2.1818  2.1818  1.2178
  1.2178  1.6299  1.0855  1.0855  1.1404  1.1404  0.4368  0.4368  0.9587  0.9587
  0.0198  0.0643  0.0643  0.0227  0.0280  0.1296  0.8300  0.8300  0.7462  0.7462
  0.4003  0.4003  0.4290  0.4290  0.6030  0.6030  0.6834  0.4852  0.4852  0.6305
  0.5772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.68710148
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139040.75089805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.32644876
  PAW double counting   =     14489.53237882   -14522.75554385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2001.26302931
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.52122439 eV

  energy without entropy =     -314.52122439  energy(sigma->0) =     -314.52122439


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




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


    POTLOK:  cpu time      0.9923: real time      0.9982
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time     53.8615: real time     54.3446
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.6828: real time      2.7014
    MIXING:  cpu time      0.1550: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time     57.7032: real time     58.2117

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.7184048E-02  (-0.6944345E-02)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6786285 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.699654      0.000000     -1.324306 electrons x Angstroem
 Tr[quadrupol]     -1663.229155

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100464 eV
 added-field ion interaction         19.490194 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28000E+00    rms(broyden)= 0.28000E+00
  rms(prec ) = 0.31566E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1417
  5.1725  5.1725  2.9445  2.9445  2.4478  2.0948  2.0948  2.2037  2.2037  1.2289
  1.2289  1.6167  1.0906  1.0906  1.0659  1.0659  0.4674  0.4674  0.9721  0.9721
  0.8372  0.8372  0.0204  0.0995  0.0995  0.0213  0.0400  0.1126  0.1126  0.7439
  0.7439  0.4088  0.4088  0.6967  0.6967  0.4203  0.4203  0.5711  0.5711  0.4863
  0.4863  0.5733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.69939447
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139040.66010081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.32606208
  PAW double counting   =     14491.33271794   -14524.55735334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2001.37144655
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.52840843 eV

  energy without entropy =     -314.52840843  energy(sigma->0) =     -314.52840843


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




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


    POTLOK:  cpu time      0.9920: real time      0.9980
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time     62.2967: real time     62.8055
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.6957: real time      2.7131
    MIXING:  cpu time      0.1561: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time     66.1531: real time     66.6862

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.2783896E-02  (-0.2195277E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6796060 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.701237      0.000000     -1.327303 electrons x Angstroem
 Tr[quadrupol]     -1663.252249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100919 eV
 added-field ion interaction         19.534294 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28295E+00    rms(broyden)= 0.28295E+00
  rms(prec ) = 0.31837E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1488
  5.4734  5.4734  2.8898  2.8898  2.4474  2.2051  2.2051  2.2441  2.2441  1.2450
  1.2450  1.6228  1.0509  1.0509  0.6437  0.6437  1.0614  1.0614  0.9825  0.9825
  0.8434  0.8434  0.7318  0.7318  0.0488  0.0002  0.0299  0.0515  0.0515  0.2892
  0.2892  0.1461  0.4017  0.4017  0.6971  0.6971  0.4224  0.4224  0.5647  0.5647
  0.5833  0.4627  0.4627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.74303928
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139040.87664220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.32552515
  PAW double counting   =     14492.09483481   -14525.32035915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2001.19434019
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.52562454 eV

  energy without entropy =     -314.52562454  energy(sigma->0) =     -314.52562454


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




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


    POTLOK:  cpu time      0.9925: real time      0.9989
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time     59.7370: real time     60.2174
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.6674: real time      2.6849
    MIXING:  cpu time      0.1671: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time     63.5762: real time     64.0813

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.3520773E-02  (-0.7591778E-05)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6794926 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.701205      0.000000     -1.327242 electrons x Angstroem
 Tr[quadrupol]     -1663.244902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100910 eV
 added-field ion interaction         19.533399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28182E+00    rms(broyden)= 0.28182E+00
  rms(prec ) = 0.31733E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1405
  5.4823  5.4823  2.9936  2.9936  2.4551  2.1645  2.1645  2.2953  2.2953  1.3026
  1.3026  1.5777  1.0079  1.0079  1.1376  1.1376  0.6648  0.6648  0.8773  0.8773
  0.8866  0.8866  0.1650  0.1650  0.7328  0.7328  0.0414  0.0414  0.0048  0.0444
  0.1015  0.3167  0.3167  0.4738  0.4738  0.3895  0.3895  0.6969  0.6969  0.5866
  0.5866  0.6127  0.4776  0.4776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.74215282
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139040.76046786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.32454024
  PAW double counting   =     14491.32751811   -14524.55273903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2001.30542580
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.52210377 eV

  energy without entropy =     -314.52210377  energy(sigma->0) =     -314.52210377


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




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


    POTLOK:  cpu time      0.9918: real time      0.9980
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time     58.2169: real time     58.6978
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.6718: real time      2.7003
    MIXING:  cpu time      0.1560: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time     62.0517: real time     62.5682

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.2583694E-01  (-0.6015191E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6788852 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.703876      0.000000     -1.332298 electrons x Angstroem
 Tr[quadrupol]     -1663.254750

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.101680 eV
 added-field ion interaction         19.607816 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27863E+00    rms(broyden)= 0.27863E+00
  rms(prec ) = 0.31428E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0838
  2.2037  2.2037  2.9574  2.5308  2.5308  2.5290  2.3012  2.3012  2.2539  2.0381
  1.5085  1.5085  0.6764  0.6764  0.9659  0.9659  0.3654  0.3654  1.0590  1.0590
  0.0250  0.0250  0.0240  0.9860  0.7911  0.7911  0.1837  0.7485  0.7485  0.6369
  0.6369  0.4905  0.4905  0.3944  0.3944  0.4764  0.4764  0.7474  0.6589  0.6271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        65.81579960
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139040.69753717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.32326200
  PAW double counting   =     14490.26212351   -14523.48742518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2001.41480735
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.49626683 eV

  energy without entropy =     -314.49626683  energy(sigma->0) =     -314.49626683


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




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


    POTLOK:  cpu time      0.9833: real time      0.9904
    SETDIJ:  cpu time      0.0143: real time      0.0144
     EDDAV:  cpu time     62.8929: real time     63.4082
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7134: real time      2.7306
    MIXING:  cpu time      0.1516: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time     66.7562: real time     67.2971

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1128937E+02  (-0.1025291E+00)
 number of electron     160.0000001 magnetization 
 augmentation part        4.3615122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988616      0.000000     -1.871255 electrons x Angstroem
 Tr[quadrupol]     -1666.264693

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200586 eV
 added-field ion interaction         27.539794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34372E+01    rms(broyden)= 0.34372E+01
  rms(prec ) = 0.43192E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0741
  3.0354  3.0354  3.1666  2.0501  2.0501  2.5187  2.2984  2.2984  2.2900  1.5500
  1.5500  1.0645  1.0645  1.2840  1.2840  1.0348  1.0348  0.8807  0.8807  0.2494
  0.2494  0.5902  0.5902  0.0382  0.0235  0.0235  0.1770  0.1770  0.7377  0.7377
  0.6712  0.6712  0.7368  0.7368  0.6392  0.3709  0.3709  0.4297  0.4297  0.5077
  0.5077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.64887220
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139070.58602059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.65296714
  PAW double counting   =     14399.31944911   -14432.46077039
  entropy T*S    EENTRO =        -0.00466672
  eigenvalues    EBANDS =     -1991.05778132
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -325.78563281 eV

  energy without entropy =     -325.78096608  energy(sigma->0) =     -325.78329945


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




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


    POTLOK:  cpu time      0.9917: real time      0.9982
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time     55.1975: real time     55.6422
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.7706: real time      2.7885
    MIXING:  cpu time      0.1522: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time     59.1285: real time     59.5983

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.1188277E+02  (-0.1317497E+01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5877682 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.767235      0.000000     -1.452224 electrons x Angstroem
 Tr[quadrupol]     -1663.068121

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120810 eV
 added-field ion interaction         21.372801 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54300E+00    rms(broyden)= 0.54298E+00
  rms(prec ) = 0.64831E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0817
  3.6746  3.4109  3.4109  2.5841  2.4341  2.4341  1.8044  1.8044  2.1607  1.6872
  1.6872  1.0463  1.0463  1.3206  1.3206  0.6210  0.6210  0.9980  0.9980  0.8580
  0.8580  0.2268  0.2268  0.0581  0.0150  0.0150  0.1176  0.1967  0.1967  0.7879
  0.7879  0.6707  0.6707  0.7060  0.7060  0.3701  0.3701  0.6232  0.5124  0.5124
  0.4416  0.4416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.56165540
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139036.84768332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.40780461
  PAW double counting   =     14288.63935521   -14321.68871115
  entropy T*S    EENTRO =        -0.01386905
  eigenvalues    EBANDS =     -2006.66373463
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.90286516 eV

  energy without entropy =     -313.88899612  energy(sigma->0) =     -313.89593064


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




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


    POTLOK:  cpu time      0.9891: real time      1.0005
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time     51.5493: real time     51.9871
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7493: real time      2.7703
    MIXING:  cpu time      0.1608: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time     55.4598: real time     55.9311

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.3099278E+00  (-0.1463437E+00)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5262692 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.872427      0.000000     -1.651332 electrons x Angstroem
 Tr[quadrupol]     -1664.981563

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156208 eV
 added-field ion interaction         24.303118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81677E+00    rms(broyden)= 0.81677E+00
  rms(prec ) = 0.99713E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0617
  3.6103  3.6103  3.3292  2.6448  2.5461  2.5461  1.7139  1.7139  2.1530  1.5793
  1.5793  1.4537  1.4537  1.0339  1.0339  0.6319  0.6319  0.9813  0.9813  0.8562
  0.8562  0.2465  0.2465  0.0482  0.0482  0.0133  0.0133  0.1777  0.1777  0.1177
  0.7938  0.7938  0.6627  0.6627  0.7053  0.7053  0.3679  0.3679  0.6174  0.5257
  0.5257  0.4479  0.4479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.45657428
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139054.71187552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.31312090
  PAW double counting   =     14534.66601126   -14567.89606962
  entropy T*S    EENTRO =        -0.01167681
  eigenvalues    EBANDS =     -1991.73119525
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.21279300 eV

  energy without entropy =     -314.20111619  energy(sigma->0) =     -314.20695459


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




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


    POTLOK:  cpu time      0.9911: real time      0.9979
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time     51.7357: real time     52.1680
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7624: real time      2.7805
    MIXING:  cpu time      0.1682: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time     55.6728: real time     56.1308

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.2915106E-01  (-0.2200463E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5358939 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.856019      0.000000     -1.620274 electrons x Angstroem
 Tr[quadrupol]     -1664.737698

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.150387 eV
 added-field ion interaction         23.846041 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84364E+00    rms(broyden)= 0.84364E+00
  rms(prec ) = 0.10107E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0372
  3.5245  3.2958  3.2958  2.6938  2.5172  2.5172  1.8512  1.8512  2.2391  1.7423
  1.7423  1.0170  1.0170  1.1852  1.1852  0.6846  0.6846  1.0700  1.0700  0.8265
  0.8265  0.2681  0.2681  0.7762  0.7762  0.7878  0.6870  0.6870  0.0677  0.1833
  0.1833  0.0145  0.0145  0.0510  0.0510  0.1355  0.6645  0.3680  0.3680  0.4897
  0.4897  0.4486  0.4486  0.5726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.00531755
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139052.44455434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.28553154
  PAW double counting   =     14507.55398371   -14540.75101507
  entropy T*S    EENTRO =        -0.01251192
  eigenvalues    EBANDS =     -1993.52271116
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.18364194 eV

  energy without entropy =     -314.17113002  energy(sigma->0) =     -314.17738598


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




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


    POTLOK:  cpu time      0.9920: real time      0.9975
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time     55.6934: real time     56.1688
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.7368: real time      2.7563
    MIXING:  cpu time      0.1572: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time     59.6037: real time     60.1051

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) : 0.3886433E+00  (-0.1060811E+00)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6704720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.768561      0.000000     -1.454734 electrons x Angstroem
 Tr[quadrupol]     -1663.321542

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121228 eV
 added-field ion interaction         21.409736 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16770E+00    rms(broyden)= 0.16769E+00
  rms(prec ) = 0.19376E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9895
  3.0040  3.0040  2.5451  2.5451  2.4481  2.3205  2.2259  1.8993  1.8993  1.4721
  1.4721  1.1525  1.1525  0.9647  0.9647  0.8472  0.8472  0.3807  0.3807  0.5862
  0.5862  0.0763  0.5064  0.5064  0.0153  0.0153  0.0298  0.0298  0.1236  0.1236
  0.7354  0.7354  0.7055  0.5673  0.5401  0.5401  0.4692  0.4692  0.3460  0.3460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.59817291
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139036.95947072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.19349782
  PAW double counting   =     14432.71646258   -14465.85426375
  entropy T*S    EENTRO =        -0.00467247
  eigenvalues    EBANDS =     -2006.18704280
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.79499866 eV

  energy without entropy =     -313.79032619  energy(sigma->0) =     -313.79266242


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




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


    POTLOK:  cpu time      0.9912: real time      0.9990
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time     51.6455: real time     52.0680
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      2.7503: real time      2.7684
    MIXING:  cpu time      0.1500: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time     55.5607: real time     56.0099

 eigenvalue-minimisations  :  2140
 total energy-change (2. order) : 0.8344549E-01  (-0.1064047E-01)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6734826 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.782190      0.000000     -1.480530 electrons x Angstroem
 Tr[quadrupol]     -1663.572723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125565 eV
 added-field ion interaction         21.789388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17900E+00    rms(broyden)= 0.17900E+00
  rms(prec ) = 0.21443E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0008
  3.0117  3.0117  2.4995  2.4995  2.5362  2.3392  2.2151  1.9911  1.9911  1.4567
  1.4567  1.1954  1.1954  1.2151  0.8325  0.8325  0.8549  0.8549  0.3133  0.3133
  0.0987  0.0987  0.0290  0.0290  0.0070  0.0362  0.5938  0.5938  0.6997  0.6997
  0.8327  0.1993  0.3832  0.3832  0.7255  0.4173  0.4173  0.5164  0.5164  0.5707
  0.5707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        67.97348707
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139039.93808874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.24628007
  PAW double counting   =     14455.19924095   -14488.36470522
  entropy T*S    EENTRO =        -0.00255941
  eigenvalues    EBANDS =     -2003.52752565
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.71155317 eV

  energy without entropy =     -313.70899376  energy(sigma->0) =     -313.71027347


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




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


    POTLOK:  cpu time      0.9923: real time      0.9979
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time     58.9080: real time     59.3910
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7259: real time      2.7455
    MIXING:  cpu time      0.1562: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time     62.7973: real time     63.3063

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.2359992E-01  (-0.1464126E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6668168 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.790410      0.000000     -1.496089 electrons x Angstroem
 Tr[quadrupol]     -1663.698249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128218 eV
 added-field ion interaction         22.018366 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17518E+00    rms(broyden)= 0.17518E+00
  rms(prec ) = 0.20143E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9824
  3.0434  3.0434  2.4626  2.4626  2.5301  2.3181  2.2225  1.9919  1.9919  1.4653
  1.4653  1.1615  1.1615  1.2498  0.9008  0.9008  0.8360  0.8360  0.8453  0.6737
  0.6737  0.5710  0.5710  0.1686  0.1686  0.3295  0.3295  0.0763  0.0330  0.0330
  0.0019  0.0357  0.4016  0.4016  0.2004  0.7281  0.4041  0.4041  0.5119  0.5119
  0.5720  0.5720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.19981264
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139041.44602259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.26586025
  PAW double counting   =     14459.87045395   -14493.04186683
  entropy T*S    EENTRO =        -0.00362406
  eigenvalues    EBANDS =     -2002.23488439
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.68795325 eV

  energy without entropy =     -313.68432920  energy(sigma->0) =     -313.68614122


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




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


    POTLOK:  cpu time      0.9902: real time      0.9982
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time     55.9323: real time     56.3822
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7398: real time      2.7595
    MIXING:  cpu time      0.1615: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time     59.8366: real time     60.3149

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.1449739E-01  (-0.7315488E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6718840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.786010      0.000000     -1.487761 electrons x Angstroem
 Tr[quadrupol]     -1663.635562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126795 eV
 added-field ion interaction         21.895806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18500E+00    rms(broyden)= 0.18500E+00
  rms(prec ) = 0.21998E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9850
  3.2198  3.2198  2.5308  2.5308  2.4063  2.4063  2.1568  2.0156  2.0156  1.5008
  1.5008  1.1692  1.1692  1.3481  0.9988  0.9988  0.8109  0.8109  0.6258  0.6258
  0.4125  0.4125  0.2621  0.2621  0.0729  0.0729  0.0383  0.0137  0.0137  0.0427
  0.6319  0.6319  0.7483  0.7135  0.1976  0.3622  0.3622  0.5487  0.5487  0.5576
  0.5576  0.4151  0.4151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.07867593
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139040.74425772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.26297864
  PAW double counting   =     14458.20327670   -14491.37427021
  entropy T*S    EENTRO =        -0.00238973
  eigenvalues    EBANDS =     -2002.82878202
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.70245064 eV

  energy without entropy =     -313.70006092  energy(sigma->0) =     -313.70125578


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




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


    POTLOK:  cpu time      0.9934: real time      0.9994
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time     63.1052: real time     63.6215
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7303: real time      2.7519
    MIXING:  cpu time      0.1666: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time     67.0099: real time     67.5553

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) : 0.3899510E-01  (-0.1134681E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6115442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.807181      0.000000     -1.527833 electrons x Angstroem
 Tr[quadrupol]     -1663.899194

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.133717 eV
 added-field ion interaction         22.485554 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29537E+00    rms(broyden)= 0.29537E+00
  rms(prec ) = 0.34884E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9795
  3.3780  3.3780  2.4420  2.4420  2.4439  2.4439  2.1519  2.0027  2.0027  1.5184
  1.5184  1.2239  1.2239  1.3265  1.0005  1.0005  0.7947  0.7947  0.6497  0.6497
  0.5054  0.5054  0.7437  0.7132  0.6301  0.6301  0.2980  0.2980  0.1330  0.1330
  0.5562  0.5562  0.5181  0.5181  0.4321  0.4321  0.3755  0.3755  0.1906  0.0295
  0.0295  0.0695  0.0324  0.0068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.66150124
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139043.23456347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.27321727
  PAW double counting   =     14455.92543088   -14489.09175353
  entropy T*S    EENTRO =        -0.01222705
  eigenvalues    EBANDS =     -2000.88737864
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.66345554 eV

  energy without entropy =     -313.65122849  energy(sigma->0) =     -313.65734202


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




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


    POTLOK:  cpu time      0.9922: real time      0.9999
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time     51.1716: real time     51.6187
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.7654: real time      2.7825
    MIXING:  cpu time      0.1581: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time     55.0994: real time     55.5724

 eigenvalue-minimisations  :  2116
 total energy-change (2. order) : 0.2306858E-01  (-0.2799697E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6444075 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.799417      0.000000     -1.513139 electrons x Angstroem
 Tr[quadrupol]     -1663.781178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.131157 eV
 added-field ion interaction         22.269291 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15401E+00    rms(broyden)= 0.15401E+00
  rms(prec ) = 0.15896E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9348
  3.5879  3.5879  2.4020  2.4020  2.2040  2.2040  1.6064  1.6064  1.3884  1.3884
  1.3786  1.3786  0.9537  0.9537  0.9828  0.9828  0.9163  0.4183  0.4183  0.5864
  0.5864  0.2027  0.3653  0.3653  0.6516  0.5933  0.5821  0.4979  0.4979  0.4460
  0.4460  0.3175  0.1105  0.1105  0.1532  0.0396  0.0336  0.0336  0.0009  0.0110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.44779878
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139041.86023077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.26504593
  PAW double counting   =     14452.13805242   -14485.30214381
  entropy T*S    EENTRO =        -0.01143824
  eigenvalues    EBANDS =     -2002.01978904
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.64038696 eV

  energy without entropy =     -313.62894872  energy(sigma->0) =     -313.63466784


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




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


    POTLOK:  cpu time      0.9912: real time      0.9971
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time     58.6116: real time     59.1136
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7261: real time      2.7441
    MIXING:  cpu time      0.1512: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time     62.4950: real time     63.0217

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1198174E-01  (-0.2143386E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6675242 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.790902      0.000000     -1.497021 electrons x Angstroem
 Tr[quadrupol]     -1663.647964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128378 eV
 added-field ion interaction         22.032079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15686E+00    rms(broyden)= 0.15686E+00
  rms(prec ) = 0.18306E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9564
  3.6835  3.6835  2.3926  2.3926  2.2788  2.1882  1.5879  1.5879  1.4069  1.4069
  1.4532  1.4532  0.9626  0.9626  1.0353  0.9863  0.9863  0.6635  0.6635  0.6476
  0.6476  0.7164  0.7164  0.3751  0.3751  0.6198  0.4544  0.4544  0.5219  0.4822
  0.3613  0.3613  0.0978  0.0978  0.1772  0.1698  0.0321  0.0321  0.0431  0.0431
  0.0095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.21336593
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139040.26092449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.25466647
  PAW double counting   =     14432.71178481   -14465.86500410
  entropy T*S    EENTRO =        -0.00389358
  eigenvalues    EBANDS =     -2003.40468152
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.65236870 eV

  energy without entropy =     -313.64847512  energy(sigma->0) =     -313.65042191


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




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


    POTLOK:  cpu time      0.9923: real time      0.9984
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time     57.5428: real time     58.0125
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7514: real time      2.7721
    MIXING:  cpu time      0.1543: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time     61.4536: real time     61.9514

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.2272865E-03  (-0.1563188E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6258394 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.802752      0.000000     -1.519452 electrons x Angstroem
 Tr[quadrupol]     -1663.730434

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132254 eV
 added-field ion interaction         22.362203 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22319E+00    rms(broyden)= 0.22319E+00
  rms(prec ) = 0.26269E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9539
  4.0115  4.0115  2.5680  2.4601  2.3120  1.4132  1.4132  1.6284  1.6284  1.7396
  1.3578  1.3578  1.4079  1.4079  0.7457  0.7457  0.9218  0.7949  0.7949  0.7353
  0.7353  0.6492  0.5193  0.5193  0.5446  0.5446  0.2595  0.2595  0.2684  0.2684
  0.4621  0.3724  0.3724  0.0308  0.0299  0.0299  0.0025  0.0421  0.0547  0.1514
  0.1514  0.3414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.53961316
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139040.28898904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.24691740
  PAW double counting   =     14433.77803962   -14466.93309106
  entropy T*S    EENTRO =        -0.01242336
  eigenvalues    EBANDS =     -2003.68452590
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.65214142 eV

  energy without entropy =     -313.63971806  energy(sigma->0) =     -313.64592974


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




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


    POTLOK:  cpu time      0.9892: real time      0.9976
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time     56.0093: real time     56.4621
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.7288: real time      2.7468
    MIXING:  cpu time      0.1593: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time     59.9029: real time     60.3829

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.6748867E-01  (-0.1327930E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5804850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.818134      0.000000     -1.548567 electrons x Angstroem
 Tr[quadrupol]     -1663.970869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137371 eV
 added-field ion interaction         22.790694 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39615E+00    rms(broyden)= 0.39615E+00
  rms(prec ) = 0.50839E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9364
  4.0280  4.0280  2.3357  2.3357  2.3143  1.7392  1.7392  1.8228  1.4251  1.4251
  1.3193  1.3193  1.4102  1.4102  0.7520  0.7520  0.9327  0.7910  0.7910  0.7398
  0.7398  0.5186  0.5186  0.6392  0.2145  0.2145  0.3370  0.3370  0.5380  0.5380
  0.4401  0.4401  0.3229  0.3229  0.2024  0.2024  0.0481  0.0481  0.0442  0.0432
  0.0022  0.0030  0.1416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.96298807
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139043.00915775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.25776425
  PAW double counting   =     14444.27720897   -14477.43697415
  entropy T*S    EENTRO =        -0.01272067
  eigenvalues    EBANDS =     -2001.46105656
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.71963008 eV

  energy without entropy =     -313.70690942  energy(sigma->0) =     -313.71326975


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




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


    POTLOK:  cpu time      0.9915: real time      0.9976
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time     51.1197: real time     51.5409
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7587: real time      2.7770
    MIXING:  cpu time      0.1649: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time     55.0498: real time     55.4964

 eigenvalue-minimisations  :  2108
 total energy-change (2. order) : 0.2670593E-01  (-0.2998308E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5906482 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.815964      0.000000     -1.544458 electrons x Angstroem
 Tr[quadrupol]     -1663.946303

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136643 eV
 added-field ion interaction         22.730222 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34918E+00    rms(broyden)= 0.34918E+00
  rms(prec ) = 0.44344E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9294
  4.0956  4.0956  2.3446  2.3446  2.3260  1.6954  1.6954  1.7008  1.7008  1.3953
  1.3953  1.2511  1.2511  1.1916  1.1916  0.5591  0.5591  0.7487  0.7487  0.8187
  0.8187  0.6970  0.6970  0.6403  0.4886  0.4886  0.5370  0.5370  0.4420  0.4420
  0.3305  0.3305  0.2077  0.2077  0.2654  0.2654  0.0814  0.1346  0.0254  0.0254
  0.0565  0.0305  0.0305  0.0041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.90324418
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139042.75965101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.25689365
  PAW double counting   =     14444.64180796   -14477.80220971
  entropy T*S    EENTRO =        -0.01459775
  eigenvalues    EBANDS =     -2001.62072922
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.69292415 eV

  energy without entropy =     -313.67832640  energy(sigma->0) =     -313.68562527


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




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


    POTLOK:  cpu time      0.9915: real time      0.9976
    SETDIJ:  cpu time      0.0143: real time      0.0143
     EDDAV:  cpu time     57.6615: real time     58.1586
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7301: real time      2.7488
    MIXING:  cpu time      0.1556: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time     61.5535: real time     62.0763

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.9655969E-01  (-0.5582149E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5792447 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.819468      0.000000     -1.551092 electrons x Angstroem
 Tr[quadrupol]     -1663.909695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137819 eV
 added-field ion interaction         22.827857 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42120E+00    rms(broyden)= 0.42120E+00
  rms(prec ) = 0.53826E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8765
  3.2458  3.2458  2.3364  1.6445  1.6445  1.9641  1.9641  1.8754  1.8754  0.8135
  0.8135  1.2418  1.2418  1.1853  0.9917  0.9917  0.7433  0.7433  0.7872  0.7872
  0.4482  0.4482  0.5645  0.4478  0.4478  0.4674  0.4674  0.2589  0.2589  0.3241
  0.2085  0.2085  0.1043  0.1043  0.0287  0.0287  0.0389  0.0333  0.0333  0.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.99970237
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139041.50173963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.23274921
  PAW double counting   =     14435.47547130   -14468.62439304
  entropy T*S    EENTRO =        -0.01421640
  eigenvalues    EBANDS =     -2003.05937542
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.78948384 eV

  energy without entropy =     -313.77526743  energy(sigma->0) =     -313.78237564


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




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


    POTLOK:  cpu time      0.9934: real time      0.9991
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time     55.7380: real time     56.2114
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7570: real time      2.7751
    MIXING:  cpu time      0.1514: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time     59.6530: real time     60.1511

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.3480776E-01  (-0.4595382E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5787276 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.822012      0.000000     -1.555906 electrons x Angstroem
 Tr[quadrupol]     -1663.931125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.138676 eV
 added-field ion interaction         22.898707 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44271E+00    rms(broyden)= 0.44271E+00
  rms(prec ) = 0.56294E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8423
  2.9513  2.9513  2.3424  1.9613  1.9613  1.7041  1.7041  1.7800  1.7800  1.2155
  1.2155  1.1153  1.1153  0.7527  0.7527  0.9097  0.9097  0.7952  0.7952  0.5542
  0.5542  0.3886  0.3886  0.1378  0.1378  0.4844  0.4844  0.4406  0.4406  0.2824
  0.2824  0.3238  0.3159  0.1991  0.1991  0.0389  0.0389  0.0588  0.0353  0.0353
  0.0024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.06969551
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139041.45735480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.21709368
  PAW double counting   =     14427.69921444   -14460.83814741
  entropy T*S    EENTRO =        -0.01412925
  eigenvalues    EBANDS =     -2003.20298152
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.82429160 eV

  energy without entropy =     -313.81016234  energy(sigma->0) =     -313.81722697


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




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


    POTLOK:  cpu time      0.9962: real time      1.0023
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time     59.4882: real time     59.9823
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7294: real time      2.7528
    MIXING:  cpu time      0.1549: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time     63.3791: real time     63.9037

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1794003E+00  (-0.6659423E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6681940 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.798603      0.000000     -1.511598 electrons x Angstroem
 Tr[quadrupol]     -1663.672130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.130890 eV
 added-field ion interaction         22.246620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14976E+00    rms(broyden)= 0.14975E+00
  rms(prec ) = 0.17637E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8570
  2.7477  2.7477  2.3188  2.1340  2.1340  2.0337  2.0337  1.5806  1.5806  1.2825
  1.2825  1.0390  1.0390  1.0978  1.0978  1.0885  0.8033  0.8033  0.7794  0.6440
  0.6440  0.4375  0.4375  0.4302  0.4302  0.4237  0.4237  0.4480  0.2502  0.2502
  0.1136  0.1136  0.3639  0.3284  0.2095  0.2095  0.0477  0.0477  0.0534  0.0311
  0.0311  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.42539426
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139038.90908033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.20082088
  PAW double counting   =     14424.27422767   -14457.41517225
  entropy T*S    EENTRO =        -0.00404375
  eigenvalues    EBANDS =     -2004.91935551
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.64489126 eV

  energy without entropy =     -313.64084751  energy(sigma->0) =     -313.64286938


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




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


    POTLOK:  cpu time      0.9926: real time      0.9992
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time     51.4749: real time     51.9156
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.7473: real time      2.7655
    MIXING:  cpu time      0.1597: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time     55.3885: real time     55.8549

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) : 0.4871268E-02  (-0.8729399E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6295473 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.810421      0.000000     -1.533967 electrons x Angstroem
 Tr[quadrupol]     -1663.747633

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134793 eV
 added-field ion interaction         22.575822 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21342E+00    rms(broyden)= 0.21341E+00
  rms(prec ) = 0.25025E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8482
  2.5187  2.5187  2.5169  2.0580  2.0580  1.9639  1.9639  1.6178  1.6178  1.3161
  1.3161  1.2744  1.2744  1.0716  1.0716  0.8925  0.8925  0.6233  0.6233  0.7110
  0.7110  0.6502  0.6502  0.4111  0.4111  0.4173  0.4173  0.4332  0.4332  0.3091
  0.3091  0.3359  0.1109  0.1109  0.2408  0.2017  0.2017  0.0463  0.0463  0.0534
  0.0336  0.0336  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.75069347
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139038.72511441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.17389725
  PAW double counting   =     14415.28818664   -14448.41627121
  entropy T*S    EENTRO =        -0.01217690
  eigenvalues    EBANDS =     -2005.40155260
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.64001999 eV

  energy without entropy =     -313.62784309  energy(sigma->0) =     -313.63393154


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




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


    POTLOK:  cpu time      0.9917: real time      0.9974
    SETDIJ:  cpu time      0.0298: real time      0.0298
     EDDAV:  cpu time     56.2464: real time     56.7204
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7360: real time      2.7540
    MIXING:  cpu time      0.1652: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time     60.1698: real time     60.6690

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.3816916E-01  (-0.9863879E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5967371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.817643      0.000000     -1.547637 electrons x Angstroem
 Tr[quadrupol]     -1663.819489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137206 eV
 added-field ion interaction         22.777014 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36116E+00    rms(broyden)= 0.36116E+00
  rms(prec ) = 0.45220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8531
  3.0657  2.7205  2.7205  2.2315  2.2315  1.5350  1.5350  1.5757  1.5757  1.4032
  1.4032  1.3965  1.3965  1.0386  1.0386  0.9683  0.9683  0.7332  0.7332  0.6107
  0.6107  0.6788  0.6788  0.3853  0.3853  0.3946  0.3946  0.4332  0.4081  0.4081
  0.3525  0.3525  0.0854  0.0854  0.2445  0.2445  0.1538  0.1538  0.0434  0.0434
  0.0703  0.0467  0.0005  0.0021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.94947284
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139039.16503525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.15607867
  PAW double counting   =     14406.57137007   -14439.68643520
  entropy T*S    EENTRO =        -0.01627615
  eigenvalues    EBANDS =     -2005.18968189
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.67818914 eV

  energy without entropy =     -313.66191299  energy(sigma->0) =     -313.67005107


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




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


    POTLOK:  cpu time      0.9918: real time      0.9977
    SETDIJ:  cpu time      0.0205: real time      0.0205
     EDDAV:  cpu time     60.1125: real time     60.5947
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7480: real time      2.7762
    MIXING:  cpu time      0.1551: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time     64.0288: real time     64.5458

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1994585E+00  (-0.1307616E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5794436 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831229      0.000000     -1.573353 electrons x Angstroem
 Tr[quadrupol]     -1663.928237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.141803 eV
 added-field ion interaction         23.155480 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46409E+00    rms(broyden)= 0.46409E+00
  rms(prec ) = 0.58439E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  2.9937  2.3218  2.3218  2.0916  1.9237  1.3162  1.3162  1.3740  1.3740  1.3812
  1.1367  1.1367  0.7634  0.7634  0.7391  0.7391  0.8400  0.8400  0.4365  0.4365
  0.6406  0.6406  0.5463  0.5463  0.5841  0.4929  0.4929  0.2515  0.2515  0.3297
  0.3297  0.2805  0.0294  0.0294  0.0027  0.0106  0.0485  0.1222  0.1222  0.1113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.32334140
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139039.74941985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.15044793
  PAW double counting   =     14404.29103447   -14437.40120128
  entropy T*S    EENTRO =        -0.01479563
  eigenvalues    EBANDS =     -2005.17937250
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.87764769 eV

  energy without entropy =     -313.86285206  energy(sigma->0) =     -313.87024988


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.9923: real time      0.9982
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time     57.3873: real time     57.8729
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7408: real time      2.7587
    MIXING:  cpu time      0.1487: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time     61.2823: real time     61.7924

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.2534135E+00  (-0.3414039E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6568770 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.799375      0.000000     -1.513058 electrons x Angstroem
 Tr[quadrupol]     -1663.449075

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.131143 eV
 added-field ion interaction         22.268107 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70024E-01    rms(broyden)= 0.70013E-01
  rms(prec ) = 0.72388E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  3.0202  2.4633  2.1774  2.1774  1.9754  1.5328  1.5328  1.3035  1.3035  1.2891
  1.2891  1.1433  0.8147  0.8147  0.8655  0.8655  0.5288  0.5288  0.6841  0.6841
  0.5849  0.5849  0.4592  0.4592  0.2659  0.2659  0.5517  0.5517  0.4884  0.4884
  0.3273  0.3273  0.2853  0.0266  0.0266  0.0026  0.0127  0.1275  0.1275  0.1053
  0.0524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.44662832
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139034.41723965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.12417850
  PAW double counting   =     14385.06450965   -14418.16206915
  entropy T*S    EENTRO =        -0.01256357
  eigenvalues    EBANDS =     -2009.36999604
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.62423419 eV

  energy without entropy =     -313.61167062  energy(sigma->0) =     -313.61795240


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.9927: real time      1.0007
    SETDIJ:  cpu time      0.0093: real time      0.0093
     EDDAV:  cpu time     52.3468: real time     52.7756
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7433: real time      2.7624
    MIXING:  cpu time      0.1525: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time     56.2456: real time     56.7024

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.7897621E-03  (-0.2675836E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6565986 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.801075      0.000000     -1.516277 electrons x Angstroem
 Tr[quadrupol]     -1663.396928

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.131702 eV
 added-field ion interaction         22.315485 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68053E-01    rms(broyden)= 0.68053E-01
  rms(prec ) = 0.70604E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8219
  2.9915  2.5033  2.2402  2.2402  1.9831  1.6795  1.6795  1.3248  1.3248  1.3097
  1.2344  1.2344  0.5893  0.5893  0.8031  0.8031  0.7441  0.7441  0.7962  0.7962
  0.4761  0.4761  0.6919  0.6254  0.6254  0.2715  0.2715  0.5135  0.5135  0.4901
  0.4901  0.3444  0.3444  0.2871  0.0026  0.0258  0.0258  0.0112  0.1296  0.1296
  0.1096  0.0527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.49344751
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139033.27740123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.11728005
  PAW double counting   =     14385.32154856   -14418.42008622
  entropy T*S    EENTRO =        -0.01255766
  eigenvalues    EBANDS =     -2010.54799320
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.62344442 eV

  energy without entropy =     -313.61088676  energy(sigma->0) =     -313.61716559


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.9938: real time      0.9996
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time     59.7137: real time     60.1881
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7364: real time      2.7557
    MIXING:  cpu time      0.1594: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time     63.6152: real time     64.1155

 eigenvalue-minimisations  :  2588
 total energy-change (2. order) :-0.2397900E-01  (-0.3916233E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6265486 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.811341      0.000000     -1.535708 electrons x Angstroem
 Tr[quadrupol]     -1663.475687

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135099 eV
 added-field ion interaction         22.601456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23782E+00    rms(broyden)= 0.23782E+00
  rms(prec ) = 0.28514E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8250
  2.9885  2.4572  2.4572  2.4557  2.1743  1.6320  1.6320  1.2805  1.2805  1.3492
  1.3492  1.3561  0.7427  0.7427  0.8155  0.8155  0.8287  0.8287  0.6199  0.6199
  0.5018  0.5018  0.7098  0.6058  0.6058  0.4943  0.4943  0.2778  0.2778  0.4278
  0.4278  0.3965  0.3412  0.3412  0.0324  0.0324  0.0027  0.0240  0.0240  0.0521
  0.1574  0.1574  0.1619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.77602182
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139033.68971464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.11763851
  PAW double counting   =     14387.25844698   -14420.35630982
  entropy T*S    EENTRO =        -0.01459478
  eigenvalues    EBANDS =     -2010.44122925
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.64742342 eV

  energy without entropy =     -313.63282864  energy(sigma->0) =     -313.64012603


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.9920: real time      0.9981
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time     51.7623: real time     52.1807
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7480: real time      2.7665
    MIXING:  cpu time      0.1636: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time     55.6769: real time     56.1208

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.1779418E-01  (-0.1002555E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6080608 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.814581      0.000000     -1.541841 electrons x Angstroem
 Tr[quadrupol]     -1663.518146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136180 eV
 added-field ion interaction         22.691712 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31628E+00    rms(broyden)= 0.31628E+00
  rms(prec ) = 0.39345E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8155
  3.0108  2.4165  2.4165  2.4478  2.1544  1.6788  1.6788  1.3191  1.3191  1.3595
  1.3595  1.3438  0.7753  0.7753  0.6040  0.6040  0.8057  0.8057  0.8616  0.8616
  0.2131  0.4734  0.4734  0.6322  0.6027  0.6027  0.3277  0.3277  0.5136  0.5136
  0.4452  0.4452  0.3565  0.3565  0.3712  0.0391  0.0391  0.0036  0.0022  0.0106
  0.0563  0.1572  0.1572  0.1622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.86519627
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139034.21909485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.12174024
  PAW double counting   =     14387.29436177   -14420.39170104
  entropy T*S    EENTRO =        -0.01728424
  eigenvalues    EBANDS =     -2010.02075350
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.66521760 eV

  energy without entropy =     -313.64793336  energy(sigma->0) =     -313.65657548


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.9916: real time      0.9976
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time     54.4667: real time     55.3163
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7279: real time      2.7454
    MIXING:  cpu time      0.1532: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time     58.3514: real time     59.2254

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.5928704E-02  (-0.1639840E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6034795 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.815010      0.000000     -1.542652 electrons x Angstroem
 Tr[quadrupol]     -1663.515975

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136323 eV
 added-field ion interaction         22.703650 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33974E+00    rms(broyden)= 0.33974E+00
  rms(prec ) = 0.42478E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.7944  2.7944  2.2898  2.0858  1.6448  1.6448  1.7093  1.4215  1.4215  1.0293
  1.0293  0.5035  0.5035  1.0217  0.9574  0.9574  0.8417  0.8417  0.7514  0.7514
  0.8286  0.4038  0.4038  0.5437  0.1346  0.1346  0.3979  0.3979  0.4017  0.2746
  0.2746  0.2866  0.1604  0.1298  0.1298  0.0617  0.0215  0.0215  0.0065  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.87699078
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139034.15496443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.12236206
  PAW double counting   =     14386.97193780   -14420.06958810
  entropy T*S    EENTRO =        -0.01732235
  eigenvalues    EBANDS =     -2010.10287983
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.67114631 eV

  energy without entropy =     -313.65382396  energy(sigma->0) =     -313.66248513


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.9937: real time      0.9995
    SETDIJ:  cpu time      0.0164: real time      0.0165
     EDDAV:  cpu time     56.2053: real time     56.6702
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.7556: real time      2.7745
    MIXING:  cpu time      0.1493: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time     60.1221: real time     60.6128

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.5103003E-01  (-0.7503220E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6534624 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.804930      0.000000     -1.523573 electrons x Angstroem
 Tr[quadrupol]     -1663.375806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132972 eV
 added-field ion interaction         22.422862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78052E-01    rms(broyden)= 0.78047E-01
  rms(prec ) = 0.80454E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8327
  2.8293  2.8293  2.5496  2.2507  2.0834  1.6996  1.6996  1.4088  1.4088  1.0782
  1.0782  0.5730  0.5730  1.1271  1.0231  1.0231  0.8467  0.8467  0.7518  0.7518
  0.7515  0.7515  0.4323  0.4323  0.5355  0.1696  0.1696  0.3908  0.3460  0.3460
  0.3103  0.2638  0.2638  0.1793  0.1297  0.1297  0.0579  0.0182  0.0182  0.0014
  0.0115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.59955444
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139032.63883484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.11863340
  PAW double counting   =     14385.09472188   -14418.19524520
  entropy T*S    EENTRO =        -0.01261566
  eigenvalues    EBANDS =     -2011.28864806
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.62011628 eV

  energy without entropy =     -313.60750062  energy(sigma->0) =     -313.61380845


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.9941: real time      1.0006
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time     53.8765: real time     54.3116
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.7270: real time      2.7448
    MIXING:  cpu time      0.1552: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time     57.7716: real time     58.2318

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.2570876E-01  (-0.3319342E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6213840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.815304      0.000000     -1.543209 electrons x Angstroem
 Tr[quadrupol]     -1663.424997

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136422 eV
 added-field ion interaction         22.711846 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25593E+00    rms(broyden)= 0.25593E+00
  rms(prec ) = 0.31033E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8360
  2.8480  2.8480  2.3779  2.3779  1.9959  1.8484  1.8484  1.3857  1.3857  1.4120
  1.4120  1.1342  0.5412  0.5412  0.7995  0.7995  0.9365  0.8462  0.8462  0.7507
  0.7507  0.4720  0.4720  0.6791  0.1733  0.1733  0.5022  0.5022  0.3436  0.3436
  0.3669  0.3669  0.3414  0.1587  0.1587  0.1428  0.1072  0.0809  0.0167  0.0167
  0.0012  0.0048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.88508825
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139032.41987507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.11194281
  PAW double counting   =     14383.84335176   -14416.94293365
  entropy T*S    EENTRO =        -0.01474537
  eigenvalues    EBANDS =     -2011.81097154
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.64582504 eV

  energy without entropy =     -313.63107967  energy(sigma->0) =     -313.63845236


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.9962: real time      1.0033
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     55.4626: real time     55.9059
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7650: real time      2.7825
    MIXING:  cpu time      0.1590: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time     59.3900: real time     59.8586

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) : 0.6624214E-02  (-0.1837364E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6254516 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.815708      0.000000     -1.543973 electrons x Angstroem
 Tr[quadrupol]     -1663.402034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136557 eV
 added-field ion interaction         22.723092 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24086E+00    rms(broyden)= 0.24086E+00
  rms(prec ) = 0.28815E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8419
  2.7823  2.7823  2.5210  1.9699  1.9699  2.2282  2.1066  1.5193  1.5193  1.3914
  1.3914  1.1902  0.4801  0.4801  0.6763  0.6763  0.9311  0.8015  0.8015  0.8527
  0.8527  0.7052  0.6122  0.6122  0.4422  0.4422  0.1889  0.1889  0.4871  0.4267
  0.4267  0.3351  0.3351  0.3612  0.1790  0.1790  0.1698  0.0555  0.0555  0.0235
  0.0235  0.0014  0.0264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.89619977
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139031.97690212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.11166024
  PAW double counting   =     14382.80816569   -14415.90823885
  entropy T*S    EENTRO =        -0.01335450
  eigenvalues    EBANDS =     -2012.25904881
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.63920083 eV

  energy without entropy =     -313.62584632  energy(sigma->0) =     -313.63252357


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.9972: real time      1.0031
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time     51.3518: real time     51.7682
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7443: real time      2.7646
    MIXING:  cpu time      0.1626: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time     55.2703: real time     55.7143

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.3515741E-02  (-0.3203125E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6294714 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.813898      0.000000     -1.540548 electrons x Angstroem
 Tr[quadrupol]     -1663.402672

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135952 eV
 added-field ion interaction         22.672687 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22515E+00    rms(broyden)= 0.22515E+00
  rms(prec ) = 0.26665E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8694
  2.7565  2.7565  2.3987  2.3987  2.0157  2.0157  2.0609  1.6518  1.6518  1.5348
  1.1174  1.1174  0.6173  0.6173  1.1645  1.1645  0.9291  0.9291  0.8563  0.8563
  0.7132  0.7132  0.7538  0.7538  0.4074  0.4074  0.4938  0.4938  0.4376  0.4376
  0.3311  0.3311  0.1791  0.1791  0.3256  0.1911  0.1911  0.1429  0.0594  0.0318
  0.0318  0.0014  0.0186  0.0186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.84640005
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139032.18433342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.11281322
  PAW double counting   =     14383.10020239   -14416.20033230
  entropy T*S    EENTRO =        -0.01264191
  eigenvalues    EBANDS =     -2012.00011088
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.63568508 eV

  energy without entropy =     -313.62304318  energy(sigma->0) =     -313.62936413


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.9929: real time      1.0000
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time     55.6842: real time     56.1827
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7516: real time      2.7692
    MIXING:  cpu time      0.1528: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time     59.5935: real time     60.1176

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.6553434E-02  (-0.1307232E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6234105 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.815555      0.000000     -1.543684 electrons x Angstroem
 Tr[quadrupol]     -1663.399591

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136506 eV
 added-field ion interaction         22.718842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24883E+00    rms(broyden)= 0.24883E+00
  rms(prec ) = 0.29976E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8403
  2.7136  2.4677  2.4677  2.0527  2.0527  2.1219  1.8270  1.4430  1.4430  1.1598
  1.1598  0.8311  0.8311  0.9337  0.9337  0.8515  0.8515  0.5427  0.5427  0.7481
  0.6884  0.6884  0.6764  0.4345  0.4345  0.4592  0.4571  0.4571  0.1585  0.1585
  0.2447  0.2447  0.1486  0.1486  0.1266  0.0541  0.0261  0.0261  0.0033  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.89200085
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139031.93253853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.11123783
  PAW double counting   =     14382.34403449   -14415.44370323
  entropy T*S    EENTRO =        -0.01405191
  eigenvalues    EBANDS =     -2012.30153578
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.64223852 eV

  energy without entropy =     -313.62818661  energy(sigma->0) =     -313.63521256


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.9938: real time      0.9996
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time     61.5294: real time     62.0615
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7381: real time      2.7555
    MIXING:  cpu time      0.1514: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time     65.4239: real time     65.9805

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.2421860E+00  (-0.1477262E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5803794 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.836654      0.000000     -1.583621 electrons x Angstroem
 Tr[quadrupol]     -1663.704151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143660 eV
 added-field ion interaction         23.306606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45264E+00    rms(broyden)= 0.45264E+00
  rms(prec ) = 0.57408E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8161
  2.5152  2.4597  2.4597  2.1173  2.1173  1.8431  1.8431  1.2261  1.2261  1.4212
  1.4212  0.7143  0.7143  0.8781  0.8781  0.9459  0.9459  0.4978  0.4978  0.6855
  0.6855  0.7663  0.6857  0.3958  0.3958  0.4712  0.4712  0.4069  0.3110  0.3110
  0.2875  0.1731  0.1731  0.1598  0.1598  0.0980  0.0534  0.0151  0.0014  0.0155
  0.0155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.47260959
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139035.22447095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.11739856
  PAW double counting   =     14385.41472718   -14418.50780607
  entropy T*S    EENTRO =        -0.01413178
  eigenvalues    EBANDS =     -2009.84506885
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.88442457 eV

  energy without entropy =     -313.87029278  energy(sigma->0) =     -313.87735867


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.9935: real time      0.9998
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time     52.6667: real time     53.0846
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7418: real time      2.7625
    MIXING:  cpu time      0.1536: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time     56.5687: real time     57.0150

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) : 0.1732783E-01  (-0.1718745E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5809655 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.836509      0.000000     -1.583346 electrons x Angstroem
 Tr[quadrupol]     -1663.694086

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143610 eV
 added-field ion interaction         23.302560 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44419E+00    rms(broyden)= 0.44419E+00
  rms(prec ) = 0.56538E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8168
  2.5419  2.4568  2.4568  2.1479  2.1479  1.8705  1.8705  1.3227  1.3227  1.4228
  1.4228  0.7548  0.7548  0.9339  0.9339  0.8407  0.8407  0.6468  0.6468  0.7631
  0.6578  0.6578  0.6731  0.5066  0.5066  0.2255  0.2255  0.3184  0.3184  0.4825
  0.4304  0.3012  0.3012  0.1610  0.1610  0.0954  0.0772  0.0562  0.0200  0.0200
  0.0063  0.0063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.46861382
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139035.06904614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.11946799
  PAW double counting   =     14385.96336769   -14419.05669382
  entropy T*S    EENTRO =        -0.01335195
  eigenvalues    EBANDS =     -2009.98177208
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.86709673 eV

  energy without entropy =     -313.85374478  energy(sigma->0) =     -313.86042075


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.9931: real time      0.9993
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time     56.8527: real time     57.3160
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7373: real time      2.7591
    MIXING:  cpu time      0.1593: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time     60.7570: real time     61.2495

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.1249103E-01  (-0.1734606E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5804527 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.838141      0.000000     -1.586435 electrons x Angstroem
 Tr[quadrupol]     -1663.684487

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144171 eV
 added-field ion interaction         23.348015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44521E+00    rms(broyden)= 0.44521E+00
  rms(prec ) = 0.56694E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8414
  2.6816  2.6816  2.2453  2.2043  2.2043  1.6904  1.6904  1.5959  1.5959  1.4439
  1.4439  0.9818  0.9818  0.7956  0.7956  0.9464  0.9464  0.2454  0.2454  0.8157
  0.8157  0.6696  0.6696  0.5171  0.5171  0.6664  0.6029  0.6029  0.4803  0.4803
  0.4427  0.2940  0.2940  0.1888  0.1888  0.1376  0.1376  0.1127  0.0523  0.0523
  0.0178  0.0045  0.0029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.51350844
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139034.66392025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.11644923
  PAW double counting   =     14386.10686188   -14419.20041342
  entropy T*S    EENTRO =        -0.01360313
  eigenvalues    EBANDS =     -2010.44078827
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.87958776 eV

  energy without entropy =     -313.86598463  energy(sigma->0) =     -313.87278620


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.9951: real time      1.0026
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     55.2258: real time     55.6754
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.7548: real time      2.7750
    MIXING:  cpu time      0.1650: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time     59.1497: real time     59.6285

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) : 0.2002780E-01  (-0.8741338E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5809886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.839285      0.000000     -1.588601 electrons x Angstroem
 Tr[quadrupol]     -1663.617358

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144565 eV
 added-field ion interaction         23.379897 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44205E+00    rms(broyden)= 0.44205E+00
  rms(prec ) = 0.56345E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8854
  2.8191  2.8191  2.2517  2.2517  2.2951  2.0824  2.0824  1.7565  1.7565  1.5225
  1.0843  1.0843  1.2386  1.2386  0.5647  0.5647  0.5963  0.5963  0.9258  0.9258
  0.8482  0.8482  0.6752  0.6752  0.6115  0.6115  0.5702  0.5702  0.4346  0.4346
  0.3819  0.3819  0.2842  0.2842  0.1908  0.1908  0.1457  0.1457  0.1068  0.0544
  0.0028  0.0064  0.0223  0.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.54499564
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139033.12695159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10905333
  PAW double counting   =     14385.41896549   -14418.51178217
  entropy T*S    EENTRO =        -0.01340183
  eigenvalues    EBANDS =     -2011.98275660
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.85955997 eV

  energy without entropy =     -313.84615813  energy(sigma->0) =     -313.85285905


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.9937: real time      0.9999
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time     58.0056: real time     58.4824
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7466: real time      2.7651
    MIXING:  cpu time      0.1535: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time     61.9103: real time     62.4126

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.1545496E+00  (-0.1248372E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5479148 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.854375      0.000000     -1.617162 electrons x Angstroem
 Tr[quadrupol]     -1663.654058

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149810 eV
 added-field ion interaction         23.800234 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67651E+00    rms(broyden)= 0.67651E+00
  rms(prec ) = 0.86220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8199
  2.8602  2.4296  2.0724  2.0724  2.1231  1.6138  1.6138  1.5641  1.4519  1.4519
  0.6306  0.6306  1.1385  0.8208  0.8208  1.0193  0.8161  0.8161  0.6800  0.6800
  0.6492  0.6170  0.6170  0.4343  0.4343  0.4251  0.4251  0.3517  0.3517  0.2157
  0.2157  0.1480  0.1480  0.0269  0.0269  0.0037  0.0598  0.0237  0.1283  0.1880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.96008867
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139032.04210785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10914160
  PAW double counting   =     14383.66999187   -14416.75887582
  entropy T*S    EENTRO =        -0.01489712
  eigenvalues    EBANDS =     -2013.63976869
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.01410957 eV

  energy without entropy =     -313.99921246  energy(sigma->0) =     -314.00666101


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.9924: real time      0.9987
    SETDIJ:  cpu time      0.0098: real time      0.0098
     EDDAV:  cpu time     51.6784: real time     52.1164
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7645: real time      2.7814
    MIXING:  cpu time      0.1479: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time     55.5937: real time     56.0557

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.1206746E+00  (-0.3582060E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5797661 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.845414      0.000000     -1.600202 electrons x Angstroem
 Tr[quadrupol]     -1663.565132

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146684 eV
 added-field ion interaction         23.550622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44225E+00    rms(broyden)= 0.44225E+00
  rms(prec ) = 0.56598E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8353
  2.8770  2.3761  2.1768  2.1768  2.1682  1.8017  1.4748  1.4748  1.4444  1.4444
  1.2562  1.2562  0.7655  0.7655  0.9423  0.9423  0.9628  0.9628  0.6139  0.6139
  0.6585  0.6585  0.5690  0.5690  0.4081  0.4081  0.3012  0.3012  0.1384  0.1950
  0.1950  0.3674  0.3674  0.1571  0.1571  0.1759  0.0425  0.0425  0.0180  0.0180
  0.0037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.71360177
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139031.38953916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.11051046
  PAW double counting   =     14383.32891638   -14416.41830689
  entropy T*S    EENTRO =        -0.01330473
  eigenvalues    EBANDS =     -2013.92763059
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.89343500 eV

  energy without entropy =     -313.88013027  energy(sigma->0) =     -313.88678264


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.9933: real time      0.9989
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     53.9294: real time     54.3856
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7536: real time      2.7710
    MIXING:  cpu time      0.1537: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time     57.8389: real time     58.3189

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.6368048E-01  (-0.2681108E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5651608 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.849268      0.000000     -1.607496 electrons x Angstroem
 Tr[quadrupol]     -1663.579776

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148025 eV
 added-field ion interaction         23.657980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54719E+00    rms(broyden)= 0.54719E+00
  rms(prec ) = 0.70003E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8378
  2.9652  2.3536  2.2157  2.2157  2.1667  1.6372  1.6372  1.6638  1.4583  1.4583
  1.2463  1.2463  0.9605  0.9605  0.7165  0.7165  0.9641  0.9641  0.6558  0.6558
  0.6762  0.6762  0.3099  0.3099  0.5615  0.5615  0.3922  0.3922  0.4672  0.3818
  0.3818  0.2517  0.2517  0.1437  0.1437  0.1556  0.1556  0.0308  0.0308  0.0269
  0.0269  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.81961929
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139031.22585598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10929507
  PAW double counting   =     14382.24073213   -14415.32768709
  entropy T*S    EENTRO =        -0.01710513
  eigenvalues    EBANDS =     -2014.25843153
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.95711548 eV

  energy without entropy =     -313.94001035  energy(sigma->0) =     -313.94856291


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.9922: real time      0.9978
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time     56.0151: real time     56.4680
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.7698: real time      2.7889
    MIXING:  cpu time      0.1599: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time     59.9490: real time     60.4275

 eigenvalue-minimisations  :  2348
 total energy-change (2. order) : 0.3951627E-01  (-0.1824852E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5772952 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.846534      0.000000     -1.602321 electrons x Angstroem
 Tr[quadrupol]     -1663.530165

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147073 eV
 added-field ion interaction         23.581809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46860E+00    rms(broyden)= 0.46860E+00
  rms(prec ) = 0.59854E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8592
  2.8823  2.5423  2.5423  2.4934  2.2133  1.6724  1.6724  1.8003  1.4132  1.4132
  1.1159  1.1159  1.1957  1.1957  0.4166  0.4166  0.9928  0.9928  0.7650  0.7650
  0.6172  0.6172  0.5011  0.5011  0.6119  0.6119  0.5930  0.5930  0.3894  0.3894
  0.3881  0.3881  0.2366  0.2366  0.1088  0.1088  0.1558  0.1558  0.0316  0.0316
  0.0295  0.0295  0.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.74440078
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139030.54527680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10591513
  PAW double counting   =     14381.97761497   -14415.06452847
  entropy T*S    EENTRO =        -0.01514681
  eigenvalues    EBANDS =     -2014.82289576
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.91759921 eV

  energy without entropy =     -313.90245239  energy(sigma->0) =     -313.91002580


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.9934: real time      0.9988
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time     54.1673: real time     54.5907
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.7381: real time      2.7548
    MIXING:  cpu time      0.1632: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time     58.0725: real time     58.5190

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) : 0.3724229E-01  (-0.1855776E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5821315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.847234      0.000000     -1.603647 electrons x Angstroem
 Tr[quadrupol]     -1663.428613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147317 eV
 added-field ion interaction         23.601331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43613E+00    rms(broyden)= 0.43613E+00
  rms(prec ) = 0.55870E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8788
  2.8840  2.5792  2.5792  2.5190  2.2158  1.6545  1.6545  1.8032  1.5726  1.5726
  0.9484  0.9484  1.1404  1.1404  1.1489  1.1489  0.8462  0.8462  0.9050  0.9050
  0.6093  0.6093  0.6109  0.6109  0.5942  0.5942  0.3625  0.3625  0.4683  0.4683
  0.4274  0.4274  0.4180  0.1174  0.1174  0.0686  0.0362  0.0362  0.0003  0.0116
  0.1175  0.1175  0.2353  0.2353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.76367906
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139028.42890175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.09596915
  PAW double counting   =     14381.37441379   -14414.46081755
  entropy T*S    EENTRO =        -0.01311342
  eigenvalues    EBANDS =     -2016.91390396
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.88035692 eV

  energy without entropy =     -313.86724350  energy(sigma->0) =     -313.87380021


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.9944: real time      1.0001
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time     52.2972: real time     52.7319
       DOS:  cpu time      0.0036: real time      0.0037
    CHARGE:  cpu time      2.7642: real time      2.7870
    MIXING:  cpu time      0.1496: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time     56.2230: real time     56.6872

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) : 0.1765580E-01  (-0.2007724E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5824045 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.844543      0.000000     -1.598553 electrons x Angstroem
 Tr[quadrupol]     -1663.436407

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146382 eV
 added-field ion interaction         23.526362 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43411E+00    rms(broyden)= 0.43411E+00
  rms(prec ) = 0.55628E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8984
  3.0083  2.8286  2.0798  2.0798  2.1868  2.0841  1.7911  1.7911  1.5503  1.5503
  1.3249  1.3249  1.1777  1.0184  1.0184  0.9942  0.7705  0.7705  0.6359  0.6359
  0.7012  0.7012  0.6932  0.4120  0.4120  0.4968  0.3506  0.2987  0.2987  0.2053
  0.2053  0.1282  0.1282  0.0897  0.0897  0.0254  0.0283  0.0283  0.0020  0.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.68964433
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139028.95674751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.09944328
  PAW double counting   =     14381.56724311   -14414.65479479
  entropy T*S    EENTRO =        -0.01279714
  eigenvalues    EBANDS =     -2016.29701016
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.86270112 eV

  energy without entropy =     -313.84990398  energy(sigma->0) =     -313.85630255


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.9920: real time      0.9992
    SETDIJ:  cpu time      0.0228: real time      0.0229
     EDDAV:  cpu time     59.4818: real time     59.9803
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7347: real time      2.7530
    MIXING:  cpu time      0.1467: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time     63.3788: real time     63.9037

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.2265868E+00  (-0.7562707E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6191324 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.824353      0.000000     -1.560338 electrons x Angstroem
 Tr[quadrupol]     -1663.188380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139467 eV
 added-field ion interaction         22.963938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26426E+00    rms(broyden)= 0.26425E+00
  rms(prec ) = 0.32219E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8940
  2.9344  2.6016  2.2416  2.0283  2.0283  2.0906  1.8896  1.8896  1.5484  1.5484
  1.3212  1.3212  1.2952  1.2952  1.0771  0.9022  0.9022  0.5546  0.5546  0.6865
  0.6865  0.7378  0.6682  0.6155  0.6155  0.4666  0.3483  0.3483  0.2772  0.2772
  0.2157  0.2157  0.0828  0.0828  0.0405  0.0405  0.0042  0.0148  0.0148  0.0945
  0.0945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.13413516
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139026.81763956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10564824
  PAW double counting   =     14380.30060547   -14413.39686078
  entropy T*S    EENTRO =        -0.01469999
  eigenvalues    EBANDS =     -2017.64962057
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.63611427 eV

  energy without entropy =     -313.62141428  energy(sigma->0) =     -313.62876428


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.9936: real time      0.9996
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     53.6709: real time     54.1021
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.7367: real time      2.7540
    MIXING:  cpu time      0.1524: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time     57.5635: real time     58.0187

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) : 0.1893069E-01  (-0.4219638E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6530478 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.813857      0.000000     -1.540470 electrons x Angstroem
 Tr[quadrupol]     -1663.155864

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135938 eV
 added-field ion interaction         22.671531 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82690E-01    rms(broyden)= 0.82685E-01
  rms(prec ) = 0.85843E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8845
  2.8730  2.6824  2.2099  2.0729  1.9150  1.9150  1.8671  1.8671  1.5259  1.5259
  1.5336  1.5336  1.2304  1.2304  1.0921  0.9739  0.5514  0.5514  0.6827  0.6827
  0.7830  0.7830  0.7479  0.6494  0.6494  0.5008  0.2019  0.2019  0.3874  0.2456
  0.2456  0.2691  0.2691  0.2318  0.2318  0.0615  0.0615  0.0072  0.0470  0.0065
  0.0249  0.0249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.84525784
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139027.51439606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10906447
  PAW double counting   =     14380.10649650   -14413.20475440
  entropy T*S    EENTRO =        -0.01164713
  eigenvalues    EBANDS =     -2016.64952255
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.61718358 eV

  energy without entropy =     -313.60553645  energy(sigma->0) =     -313.61136002


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      0.9933: real time      0.9990
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time     53.7348: real time     54.1597
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7602: real time      2.7775
    MIXING:  cpu time      0.1571: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time     57.6578: real time     58.1065

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.2173708E-02  (-0.8323990E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6572365 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.813167      0.000000     -1.539163 electrons x Angstroem
 Tr[quadrupol]     -1663.114774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135707 eV
 added-field ion interaction         22.652307 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79369E-01    rms(broyden)= 0.79369E-01
  rms(prec ) = 0.86330E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8802
  2.8637  2.6410  2.3029  1.9131  1.9131  2.0703  1.4990  1.4990  1.7484  1.7484
  1.4507  1.4507  1.3165  1.3165  1.0897  0.9319  0.9319  0.5505  0.5505  0.6914
  0.6914  0.7270  0.7270  0.7434  0.5613  0.5613  0.5618  0.5618  0.2203  0.2203
  0.3329  0.3329  0.2270  0.2270  0.1976  0.1976  0.0727  0.0727  0.0023  0.0101
  0.0203  0.0512  0.0512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.82626424
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139026.85891616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10500606
  PAW double counting   =     14379.58463562   -14412.68274818
  entropy T*S    EENTRO =        -0.00996976
  eigenvalues    EBANDS =     -2017.28594688
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.61935729 eV

  energy without entropy =     -313.60938753  energy(sigma->0) =     -313.61437241


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      0.9927: real time      0.9982
    SETDIJ:  cpu time      0.0253: real time      0.0254
     EDDAV:  cpu time     54.7395: real time     55.1791
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7475: real time      2.7648
    MIXING:  cpu time      0.1598: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time     58.6655: real time     59.1288

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.6540649E-02  (-0.4267819E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6661356 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.808650      0.000000     -1.530615 electrons x Angstroem
 Tr[quadrupol]     -1663.059400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134204 eV
 added-field ion interaction         22.526499 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98695E-01    rms(broyden)= 0.98695E-01
  rms(prec ) = 0.12342E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8943
  2.8468  2.5780  2.1228  2.1228  2.3013  2.0593  1.6078  1.6078  1.7689  1.5948
  1.5948  1.3045  1.3045  0.9325  0.9325  1.1041  1.0911  1.0911  0.5606  0.5606
  0.7366  0.7366  0.8244  0.8244  0.7372  0.6086  0.6086  0.2478  0.2478  0.4635
  0.2387  0.2387  0.3431  0.3431  0.3616  0.2134  0.2134  0.0720  0.0720  0.0502
  0.0502  0.0028  0.0049  0.0219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.70195908
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139026.45561582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10310921
  PAW double counting   =     14378.97207647   -14412.07063588
  entropy T*S    EENTRO =        -0.00627918
  eigenvalues    EBANDS =     -2017.57282959
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.62589794 eV

  energy without entropy =     -313.61961876  energy(sigma->0) =     -313.62275835


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      0.9930: real time      0.9988
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time     52.9424: real time     53.3460
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.9044: real time      2.9237
    MIXING:  cpu time      0.1722: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time     57.0267: real time     57.4566

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.8689674E-02  (-0.5732829E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6566235 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.814972      0.000000     -1.542580 electrons x Angstroem
 Tr[quadrupol]     -1663.031876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136311 eV
 added-field ion interaction         22.702587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74008E-01    rms(broyden)= 0.74008E-01
  rms(prec ) = 0.79802E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9003
  2.3959  2.3959  2.3037  2.3037  2.1643  1.9826  1.9826  1.5285  1.5285  1.1022
  1.1022  1.3222  1.3222  1.0800  1.0800  0.9121  0.9121  0.7501  0.7501  0.8781
  0.8781  0.6834  0.6834  0.6232  0.4707  0.4707  0.4812  0.3545  0.2452  0.2452
  0.2726  0.2726  0.1753  0.1753  0.0764  0.0461  0.0461  0.0090  0.0028  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.87594085
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139025.25037638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.09425243
  PAW double counting   =     14378.59602502   -14411.69241353
  entropy T*S    EENTRO =        -0.01057626
  eigenvalues    EBANDS =     -2018.93237814
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.61720827 eV

  energy without entropy =     -313.60663200  energy(sigma->0) =     -313.61192013


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.1946: real time      1.2010
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time     54.1105: real time     54.5223
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7538: real time      2.7707
    MIXING:  cpu time      0.1480: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time     58.2249: real time     58.6608

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.7486398E-02  (-0.1628836E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6207750 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.849629      0.000000     -1.608180 electrons x Angstroem
 Tr[quadrupol]     -1662.705074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148151 eV
 added-field ion interaction         23.668048 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23629E+00    rms(broyden)= 0.23629E+00
  rms(prec ) = 0.28958E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8966
  2.3561  2.3561  2.2980  2.2980  2.1727  2.0586  2.0586  1.3443  1.3443  1.4819
  1.4819  1.3812  0.8338  0.8338  0.8339  0.8339  0.9846  0.9846  0.9239  0.9239
  0.8262  0.8262  0.6927  0.6927  0.6409  0.5064  0.5064  0.4907  0.2381  0.2381
  0.2992  0.2189  0.2189  0.2167  0.1328  0.1328  0.0372  0.0372  0.0122  0.0122
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.82956195
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139014.40671613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.03220853
  PAW double counting   =     14377.26697822   -14410.35223299
  entropy T*S    EENTRO =        -0.01657044
  eigenvalues    EBANDS =     -2030.68024157
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.62469466 eV

  energy without entropy =     -313.60812423  energy(sigma->0) =     -313.61640944


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.0054: real time      1.0120
    SETDIJ:  cpu time      0.0065: real time      0.0066
     EDDAV:  cpu time     55.2329: real time     55.6691
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7398: real time      2.7592
    MIXING:  cpu time      0.1553: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time     59.1405: real time     59.6039

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.1370189E-01  (-0.9336413E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6056856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.851782      0.000000     -1.612254 electrons x Angstroem
 Tr[quadrupol]     -1662.758847

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148902 eV
 added-field ion interaction         23.728007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30493E+00    rms(broyden)= 0.30493E+00
  rms(prec ) = 0.38716E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9113
  2.3517  2.3517  2.2908  2.2908  2.1787  2.0873  2.0873  1.2635  1.2635  1.4629
  1.4629  1.5597  1.4226  1.4226  0.7954  0.7954  0.9806  0.9806  0.8659  0.8659
  0.7499  0.7499  0.6853  0.6853  0.4783  0.4783  0.5376  0.5376  0.5409  0.5409
  0.2920  0.2920  0.2381  0.2381  0.1430  0.1430  0.0327  0.0327  0.0455  0.0455
  0.0081  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.88876953
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139015.11815378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.03279205
  PAW double counting   =     14377.74781904   -14410.83236916
  entropy T*S    EENTRO =        -0.01634743
  eigenvalues    EBANDS =     -2030.04322457
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.63839655 eV

  energy without entropy =     -313.62204913  energy(sigma->0) =     -313.63022284


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      0.9981: real time      1.0044
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time     55.5210: real time     55.9596
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7526: real time      2.7698
    MIXING:  cpu time      0.1520: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time     59.4362: real time     59.8991

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.1724278E-01  (-0.3232780E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6235003 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.849896      0.000000     -1.608685 electrons x Angstroem
 Tr[quadrupol]     -1662.761667

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148244 eV
 added-field ion interaction         23.675481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22054E+00    rms(broyden)= 0.22054E+00
  rms(prec ) = 0.27015E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9142
  2.3692  2.3692  2.2839  2.2839  2.2104  2.0355  2.0355  1.0496  1.0496  1.4247
  1.4247  1.5767  1.4593  1.4593  1.0800  1.0800  1.0482  1.0482  0.7668  0.7668
  0.8911  0.8911  0.8033  0.8033  0.5453  0.5453  0.5388  0.5388  0.5703  0.4739
  0.2470  0.2470  0.2907  0.2907  0.2378  0.2378  0.1140  0.1140  0.0645  0.0347
  0.0050  0.0050  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.83690164
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139015.38236019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.03800639
  PAW double counting   =     14378.72329570   -14411.80989277
  entropy T*S    EENTRO =        -0.01615998
  eigenvalues    EBANDS =     -2029.71326234
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.62115378 eV

  energy without entropy =     -313.60499380  energy(sigma->0) =     -313.61307379


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      0.9985: real time      1.0043
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time     53.6435: real time     54.1111
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7307: real time      2.7479
    MIXING:  cpu time      0.1659: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time     57.5507: real time     58.0425

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) : 0.1203412E-01  (-0.9718435E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6489161 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.846746      0.000000     -1.602724 electrons x Angstroem
 Tr[quadrupol]     -1662.713747

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147147 eV
 added-field ion interaction         23.587738 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84675E-01    rms(broyden)= 0.84673E-01
  rms(prec ) = 0.89930E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9338
  2.4492  2.4492  2.2724  2.2724  2.2428  2.0454  2.0454  1.3311  1.3311  1.3809
  1.3809  1.5771  1.4922  1.4922  0.9579  0.9579  1.2691  1.2691  0.9386  0.9386
  0.8249  0.8249  0.8222  0.5784  0.5784  0.6434  0.6434  0.6150  0.5159  0.5159
  0.4182  0.4182  0.2759  0.2759  0.1709  0.1709  0.2234  0.0571  0.0571  0.0010
  0.0028  0.0420  0.0240  0.2947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.75025551
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139014.81090640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.03314125
  PAW double counting   =     14378.52011132   -14411.60803357
  entropy T*S    EENTRO =        -0.01330210
  eigenvalues    EBANDS =     -2030.18270344
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60911966 eV

  energy without entropy =     -313.59581756  energy(sigma->0) =     -313.60246861


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.0023: real time      1.0080
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     56.8207: real time     57.2688
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      2.7621: real time      2.7813
    MIXING:  cpu time      0.1470: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time     60.7403: real time     61.2143

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.3854460E-02  (-0.5313424E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6614519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.845586      0.000000     -1.600528 electrons x Angstroem
 Tr[quadrupol]     -1662.668400

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146744 eV
 added-field ion interaction         23.555423 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87622E-01    rms(broyden)= 0.87620E-01
  rms(prec ) = 0.10458E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9618
  2.6212  2.3603  2.3603  2.4151  2.4151  2.0866  2.0866  1.7308  1.5637  1.5637
  1.4113  1.4113  1.1994  1.1994  0.8935  0.8935  1.0313  1.0313  0.7425  0.7425
  0.8527  0.5340  0.5340  0.0163  0.0090  0.0090  0.0281  0.0887  0.0887  0.1071
  0.2388  0.2388  0.3769  0.3769  0.7334  0.6907  0.4448  0.4448  0.4057  0.4925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.71834322
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139013.99747255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02553276
  PAW double counting   =     14377.95648311   -14411.04500711
  entropy T*S    EENTRO =        -0.00723611
  eigenvalues    EBANDS =     -2030.96593520
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.61297412 eV

  energy without entropy =     -313.60573801  energy(sigma->0) =     -313.60935606


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      0.9993: real time      1.0054
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time     54.7556: real time     55.3881
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7217: real time      2.7429
    MIXING:  cpu time      0.1516: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time     58.6380: real time     59.2989

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.1617664E-01  (-0.2670000E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6718628 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.843137      0.000000     -1.595892 electrons x Angstroem
 Tr[quadrupol]     -1662.612382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145895 eV
 added-field ion interaction         23.487198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11762E+00    rms(broyden)= 0.11762E+00
  rms(prec ) = 0.15202E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9550
  2.8795  2.4544  2.0395  2.0395  2.2188  2.2188  2.1254  2.1254  1.6853  1.4076
  1.4076  1.3150  1.3150  1.1827  1.1827  0.8302  0.8302  0.9151  0.9151  0.6317
  0.6317  0.7670  0.7670  0.4028  0.4028  0.2355  0.2355  0.0459  0.0459  0.0155
  0.0155  0.0075  0.0225  0.1126  0.5309  0.5309  0.7348  0.6365  0.3489  0.4725
  0.4725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.65096694
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139012.95934877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.01560550
  PAW double counting   =     14377.49329150   -14410.58216403
  entropy T*S    EENTRO =        -0.00384177
  eigenvalues    EBANDS =     -2031.94597789
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.62915075 eV

  energy without entropy =     -313.62530898  energy(sigma->0) =     -313.62722987


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      0.9990: real time      1.0063
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     53.3679: real time     53.8104
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.7361: real time      2.7532
    MIXING:  cpu time      0.1538: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time     57.2669: real time     57.7346

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.8928884E-02  (-0.3980747E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6742132 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.841986      0.000000     -1.593713 electrons x Angstroem
 Tr[quadrupol]     -1662.620844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145497 eV
 added-field ion interaction         23.455124 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12909E+00    rms(broyden)= 0.12909E+00
  rms(prec ) = 0.16809E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9555
  2.5438  2.5438  2.3402  2.3402  2.0469  2.0469  2.0197  2.0197  1.6410  1.6410
  1.4582  1.3683  1.3683  1.1881  1.1881  0.7665  0.7665  0.9478  0.9478  0.8921
  0.7086  0.7086  0.7417  0.7417  0.4244  0.4244  0.5685  0.5685  0.3984  0.3984
  0.1931  0.1931  0.0236  0.0102  0.0102  0.0226  0.0346  0.1117  0.2471  0.6049
  0.5047  0.4178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.61929143
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139013.17328490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.01711363
  PAW double counting   =     14377.63137481   -14410.72091138
  entropy T*S    EENTRO =        -0.00346457
  eigenvalues    EBANDS =     -2031.71051642
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.63807964 eV

  energy without entropy =     -313.63461507  energy(sigma->0) =     -313.63634735


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      0.9965: real time      1.0022
    SETDIJ:  cpu time      0.0157: real time      0.0158
     EDDAV:  cpu time     59.1396: real time     59.6424
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7238: real time      2.7417
    MIXING:  cpu time      0.1534: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time     63.0297: real time     63.5572

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1011129E-01  (-0.1840757E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6774300 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.840770      0.000000     -1.591412 electrons x Angstroem
 Tr[quadrupol]     -1662.629136

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145077 eV
 added-field ion interaction         23.421261 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14399E+00    rms(broyden)= 0.14399E+00
  rms(prec ) = 0.18812E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9863
  2.7029  2.7029  2.3391  2.3391  2.1871  2.1871  1.6039  1.6039  1.8644  1.8644
  1.6974  1.6974  1.4053  0.9550  0.9550  1.0730  1.0730  1.1331  1.1331  1.0746
  0.8200  0.8200  0.5742  0.5742  0.0226  0.0133  0.0133  0.0254  0.0094  0.1116
  0.1116  0.2370  0.2370  0.4259  0.4259  0.5737  0.5737  0.6366  0.6366  0.6873
  0.3798  0.4731  0.4363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.58584797
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139013.39241292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.01996607
  PAW double counting   =     14377.46785730   -14410.55799452
  entropy T*S    EENTRO =        -0.00213211
  eigenvalues    EBANDS =     -2031.47164047
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.64819093 eV

  energy without entropy =     -313.64605882  energy(sigma->0) =     -313.64712487


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      0.9957: real time      1.0048
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time     58.3808: real time     58.8564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7187: real time      2.7401
    MIXING:  cpu time      0.1669: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time     62.2733: real time     62.7803

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.6079401E-02  (-0.1759840E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6783748 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.840674      0.000000     -1.591229 electrons x Angstroem
 Tr[quadrupol]     -1662.642901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145044 eV
 added-field ion interaction         23.418565 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14983E+00    rms(broyden)= 0.14983E+00
  rms(prec ) = 0.19572E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0105
  2.9913  2.9913  2.3699  2.3699  2.1795  2.1795  1.9504  1.9504  1.7677  1.7677
  1.7197  1.7197  1.3490  1.3490  1.0970  1.0970  0.9202  0.9202  1.0048  1.0048
  0.8435  0.7336  0.7336  0.5815  0.5815  0.7333  0.7333  0.0181  0.0090  0.0090
  0.0365  0.0365  0.1020  0.1149  0.2750  0.2750  0.3646  0.3646  0.4685  0.4685
  0.7166  0.6314  0.4126  0.5200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.58318552
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139013.63176439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02378784
  PAW double counting   =     14377.31714273   -14410.40755352
  entropy T*S    EENTRO =        -0.00135094
  eigenvalues    EBANDS =     -2031.24003534
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.65427033 eV

  energy without entropy =     -313.65291938  energy(sigma->0) =     -313.65359485


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      0.9962: real time      1.0017
    SETDIJ:  cpu time      0.0217: real time      0.0218
     EDDAV:  cpu time     61.1857: real time     61.7254
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.6857: real time      2.7026
    MIXING:  cpu time      0.1568: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time     65.0468: real time     65.6096

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.1676438E-01  (-0.7161454E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6794274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.841397      0.000000     -1.592599 electrons x Angstroem
 Tr[quadrupol]     -1662.688397

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145294 eV
 added-field ion interaction         23.438730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15667E+00    rms(broyden)= 0.15667E+00
  rms(prec ) = 0.20425E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9839
  2.5168  2.5168  2.6495  2.2303  2.2303  2.2087  2.1861  1.7466  1.7466  1.4393
  1.4393  1.2648  1.2648  1.0896  1.0896  1.1097  0.5463  0.5463  0.8813  0.8813
  0.9169  0.9169  0.7230  0.7230  0.0381  0.0381  0.0033  0.0417  0.0417  0.1064
  0.2029  0.2029  0.2283  0.4246  0.4246  0.6683  0.5400  0.5400  0.5386  0.4535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.60310035
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139014.30415789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.03369064
  PAW double counting   =     14376.47620149   -14409.56655709
  entropy T*S    EENTRO =        -0.00023857
  eigenvalues    EBANDS =     -2030.61539141
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.67103471 eV

  energy without entropy =     -313.67079614  energy(sigma->0) =     -313.67091542


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      0.9957: real time      1.0013
    SETDIJ:  cpu time      0.0177: real time      0.0177
     EDDAV:  cpu time     59.5296: real time     60.0030
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7066: real time      2.7232
    MIXING:  cpu time      0.1533: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time     63.4035: real time     63.9000

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.2697437E-01  (-0.1473715E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6795001 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.840909      0.000000     -1.591674 electrons x Angstroem
 Tr[quadrupol]     -1662.743246

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145125 eV
 added-field ion interaction         23.425116 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15993E+00    rms(broyden)= 0.15993E+00
  rms(prec ) = 0.20748E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9671
  2.4681  2.4681  2.6479  2.2627  2.2627  2.2342  2.2342  1.7852  1.7040  1.3827
  1.3827  1.3041  1.3041  1.0627  1.0627  1.0536  0.5514  0.5514  0.8209  0.8209
  0.8693  0.8693  0.7769  0.7769  0.3314  0.3314  0.0756  0.0756  0.0038  0.0271
  0.0271  0.1513  0.1513  0.2153  0.4471  0.4471  0.6733  0.5138  0.5138  0.5453
  0.4634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.58965510
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139015.29182366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.04872683
  PAW double counting   =     14377.01031581   -14410.10220423
  entropy T*S    EENTRO =        -0.00000366
  eigenvalues    EBANDS =     -2029.65499303
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.69800907 eV

  energy without entropy =     -313.69800542  energy(sigma->0) =     -313.69800725


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      0.9959: real time      1.0019
    SETDIJ:  cpu time      0.0394: real time      0.0395
     EDDAV:  cpu time     60.5533: real time     61.0163
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.6769: real time      2.6941
    MIXING:  cpu time      0.1566: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time     64.4229: real time     64.9100

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.1556881E-01  (-0.1034861E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6793493 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.841114      0.000000     -1.592062 electrons x Angstroem
 Tr[quadrupol]     -1662.777281

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145196 eV
 added-field ion interaction         23.430834 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16194E+00    rms(broyden)= 0.16194E+00
  rms(prec ) = 0.20923E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9601
  2.3562  2.3562  2.3437  2.3437  2.4650  2.3498  2.2265  1.7869  1.7089  1.4731
  1.4731  0.4360  1.2324  1.2324  1.0993  1.0993  1.1463  0.5148  0.5148  0.8480
  0.8480  0.8656  0.8656  0.7405  0.7405  0.2205  0.2205  0.0407  0.0407  0.0108
  0.0019  0.1871  0.1871  0.4765  0.4765  0.6797  0.6797  0.4927  0.4927  0.5386
  0.3007  0.2126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.59530257
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139015.82338782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.05777397
  PAW double counting   =     14377.70341576   -14410.79647818
  entropy T*S    EENTRO =        -0.00000030
  eigenvalues    EBANDS =     -2029.15252166
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.71357789 eV

  energy without entropy =     -313.71357759  energy(sigma->0) =     -313.71357774


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      0.9948: real time      1.0002
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time     55.7296: real time     56.1870
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.7174: real time      2.7343
    MIXING:  cpu time      0.1604: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time     59.6191: real time     60.0998

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.4576720E-02  (-0.1844699E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6793134 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.841420      0.000000     -1.592642 electrons x Angstroem
 Tr[quadrupol]     -1662.788560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145302 eV
 added-field ion interaction         23.439360 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16250E+00    rms(broyden)= 0.16250E+00
  rms(prec ) = 0.20971E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9752
  2.3688  2.3688  2.5193  2.3462  2.3462  2.3877  2.2179  1.7852  1.7852  0.9644
  0.9644  1.4405  1.4405  1.0811  1.0811  1.1486  1.1486  1.0801  1.0801  1.0746
  0.5431  0.5431  0.7081  0.7081  0.1436  0.1436  0.0298  0.0298  0.0239  0.0198
  0.0008  0.1805  0.6903  0.6903  0.7825  0.7298  0.5425  0.5425  0.4210  0.4210
  0.4492  0.4492  0.5132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.60372275
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139015.99061419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.06116032
  PAW double counting   =     14377.69245523   -14410.78568173
  entropy T*S    EENTRO =        -0.00000017
  eigenvalues    EBANDS =     -2029.00151458
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.71815461 eV

  energy without entropy =     -313.71815444  energy(sigma->0) =     -313.71815452


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      0.9952: real time      1.0007
    SETDIJ:  cpu time      0.0166: real time      0.0166
     EDDAV:  cpu time     62.4313: real time     62.9376
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.6796: real time      2.6974
    MIXING:  cpu time      0.1635: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time     66.2868: real time     66.8174

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.4907901E-02  (-0.6229779E-05)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6792709 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.841663      0.000000     -1.593101 electrons x Angstroem
 Tr[quadrupol]     -1662.801098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145385 eV
 added-field ion interaction         23.446124 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16299E+00    rms(broyden)= 0.16299E+00
  rms(prec ) = 0.21015E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9763
  2.5908  2.5908  2.5905  2.3406  2.2209  2.0646  2.0646  1.7688  1.7688  1.7869
  1.6884  1.2644  1.2644  0.8452  0.8452  1.1136  1.1136  1.0620  0.9227  0.9227
  0.6445  0.6445  0.3002  0.3002  0.7775  0.7775  0.0548  0.0548  0.0025  0.0314
  0.0314  0.0912  0.1700  0.8348  0.5276  0.5276  0.3841  0.3841  0.6926  0.6926
  0.5040  0.5040  0.5986  0.5986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.61040338
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139016.18337365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.06521704
  PAW double counting   =     14377.71242451   -14410.80584020
  entropy T*S    EENTRO =        -0.00000008
  eigenvalues    EBANDS =     -2028.82421128
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.72306251 eV

  energy without entropy =     -313.72306243  energy(sigma->0) =     -313.72306247


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      0.9959: real time      1.0013
    SETDIJ:  cpu time      0.0188: real time      0.0188
     EDDAV:  cpu time     62.8563: real time     63.4031
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7048: real time      2.7220
    MIXING:  cpu time      0.1540: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time     66.7303: real time     67.3006

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.1556832E-01  (-0.3333952E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6791862 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.843473      0.000000     -1.596527 electrons x Angstroem
 Tr[quadrupol]     -1662.862965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146011 eV
 added-field ion interaction         23.496548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16441E+00    rms(broyden)= 0.16441E+00
  rms(prec ) = 0.21142E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0374
  3.7369  3.0930  2.2939  2.2939  2.1012  2.1012  1.7617  1.7617  1.5279  1.5279
  1.7173  1.7173  1.1503  1.1503  1.2176  1.2176  0.7904  0.7904  0.8509  0.8509
  0.8723  0.8723  0.0022  0.0028  0.0302  0.0302  0.1594  0.1594  0.0820  0.1509
  0.4898  0.4898  0.7014  0.7014  0.6353  0.6353  0.4963  0.4963  0.4177  0.4177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.66020059
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139017.03878952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.07872769
  PAW double counting   =     14378.25157169   -14411.34569466
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2028.04696437
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.73863083 eV

  energy without entropy =     -313.73863082  energy(sigma->0) =     -313.73863083


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      0.9952: real time      1.0008
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time     64.5031: real time     65.0101
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.6840: real time      2.7008
    MIXING:  cpu time      0.1551: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time     68.3506: real time     68.8809

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.2359435E-01  (-0.2294480E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6787252 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.848352      0.000000     -1.605763 electrons x Angstroem
 Tr[quadrupol]     -1662.999648

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147706 eV
 added-field ion interaction         23.632469 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16835E+00    rms(broyden)= 0.16835E+00
  rms(prec ) = 0.21476E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0283
  3.6895  3.0516  2.2476  2.1793  2.1793  1.9374  1.9374  1.9448  1.9448  1.7676
  1.4197  1.4197  1.1761  1.1761  1.1167  1.1167  0.8045  0.8045  0.8778  0.8778
  0.1198  0.1198  0.0026  0.0020  0.0333  0.0333  0.5781  0.5781  0.1179  0.3094
  0.3094  0.8713  0.8713  0.3979  0.3979  0.6287  0.6287  0.5418  0.5418  0.7041
  0.7041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.79442759
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139018.88247596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10734841
  PAW double counting   =     14378.94655667   -14412.04217279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2026.38822686
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.76222518 eV

  energy without entropy =     -313.76222518  energy(sigma->0) =     -313.76222518


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      0.9950: real time      1.0005
    SETDIJ:  cpu time      0.0243: real time      0.0243
     EDDAV:  cpu time     55.0092: real time     55.4444
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7085: real time      2.7276
    MIXING:  cpu time      0.1527: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time     58.8903: real time     59.3509

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) : 0.5084307E-02  (-0.1997180E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6782416 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.854356      0.000000     -1.617127 electrons x Angstroem
 Tr[quadrupol]     -1663.109370

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149804 eV
 added-field ion interaction         23.799712 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17090E+00    rms(broyden)= 0.17090E+00
  rms(prec ) = 0.21678E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0308
  3.5293  3.1789  2.2975  2.2975  2.1038  2.1038  1.9543  1.9543  1.4222  1.4222
  1.7635  1.7048  0.8045  0.8045  1.1660  1.1660  1.1474  1.1474  0.9337  0.9337
  0.0020  0.0020  0.0405  0.0405  0.1204  0.1204  0.1133  0.7383  0.7383  0.8744
  0.8744  0.3068  0.3068  0.7267  0.7267  0.4446  0.4446  0.5920  0.5920  0.5640
  0.5640  0.5253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.95957289
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139020.12454816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.11880758
  PAW double counting   =     14379.52595050   -14412.62186913
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =     -2025.31737227
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.75714087 eV

  energy without entropy =     -313.75714083  energy(sigma->0) =     -313.75714085


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      0.9943: real time      0.9997
    SETDIJ:  cpu time      0.0176: real time      0.0176
     EDDAV:  cpu time     68.2406: real time     68.7701
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.6943: real time      2.7111
    MIXING:  cpu time      0.1672: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time     72.1155: real time     72.6678

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.1457983E-01  (-0.8940422E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6774289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.865454      0.000000     -1.638133 electrons x Angstroem
 Tr[quadrupol]     -1663.285096

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153721 eV
 added-field ion interaction         24.108871 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17323E+00    rms(broyden)= 0.17323E+00
  rms(prec ) = 0.21850E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0533
  3.7518  3.1857  2.3594  2.3594  2.1451  2.1451  1.9117  1.9117  1.5238  1.5238
  1.7964  1.6590  1.2302  1.2302  1.1657  1.1657  1.1381  1.1381  0.7643  0.7643
  0.9806  0.9806  0.0067  0.0050  0.0416  0.0416  0.1359  0.1359  0.3988  0.3988
  0.1435  0.7968  0.7968  0.3909  0.3909  0.5252  0.5252  0.5993  0.5993  0.6877
  0.6877  0.5286  0.6267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.26481433
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139021.95002000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.13461879
  PAW double counting   =     14379.90851499   -14413.00342959
  entropy T*S    EENTRO =        -0.00001342
  eigenvalues    EBANDS =     -2023.79936390
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.74256105 eV

  energy without entropy =     -313.74254763  energy(sigma->0) =     -313.74255434


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      0.9927: real time      0.9982
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time     60.0037: real time     60.4815
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.7165: real time      2.7382
    MIXING:  cpu time      0.1707: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time     63.9036: real time     64.4095

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.2082053E-01  (-0.1814040E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6749402 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.880519      0.000000     -1.666648 electrons x Angstroem
 Tr[quadrupol]     -1663.509080

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159119 eV
 added-field ion interaction         24.528527 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17295E+00    rms(broyden)= 0.17295E+00
  rms(prec ) = 0.21453E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0521
  3.7560  3.1352  2.3629  2.3629  2.1468  2.1468  1.9084  1.9084  1.9000  1.4516
  1.4516  1.3921  1.3921  1.6535  1.2058  1.2058  1.1518  1.1518  0.8305  0.8305
  0.9857  0.9857  0.4645  0.4645  0.0049  0.0015  0.0339  0.0352  0.1380  0.1380
  0.8347  0.8347  0.1486  0.3197  0.3197  0.3866  0.6192  0.6192  0.5249  0.5249
  0.7227  0.6467  0.6467  0.5463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.67907205
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139024.21353637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.15539131
  PAW double counting   =     14380.16846068   -14413.26219021
  entropy T*S    EENTRO =        -0.00154912
  eigenvalues    EBANDS =     -2021.94970661
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.72174052 eV

  energy without entropy =     -313.72019139  energy(sigma->0) =     -313.72096595


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      0.9922: real time      0.9990
    SETDIJ:  cpu time      0.0186: real time      0.0187
     EDDAV:  cpu time     56.5602: real time     57.2066
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7028: real time      2.7228
    MIXING:  cpu time      0.1611: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time     60.4357: real time     61.1101

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.3719419E-01  (-0.1364960E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6609013 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.894692      0.000000     -1.693475 electrons x Angstroem
 Tr[quadrupol]     -1663.653151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164283 eV
 added-field ion interaction         24.923355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15706E+00    rms(broyden)= 0.15706E+00
  rms(prec ) = 0.17603E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9931
  2.6685  2.6685  2.3576  2.3576  2.3088  2.3088  1.9289  1.9289  1.5006  1.5006
  1.4057  1.4057  1.0510  1.0510  1.0994  1.0994  1.0162  0.9418  0.9418  0.6913
  0.6913  0.4168  0.4168  0.0224  0.0057  0.0205  0.0205  0.0494  0.1629  0.3482
  0.3482  0.3251  0.3251  0.6254  0.6254  0.6983  0.6983  0.5683  0.5683  0.5567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.06873695
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139025.20772156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.15796439
  PAW double counting   =     14379.90564554   -14412.99739118
  entropy T*S    EENTRO =        -0.00661074
  eigenvalues    EBANDS =     -2021.30748749
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.68454633 eV

  energy without entropy =     -313.67793559  energy(sigma->0) =     -313.68124096


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      0.9944: real time      1.0010
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time     52.5605: real time     52.9807
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      2.7262: real time      2.7431
    MIXING:  cpu time      0.1561: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time     56.4564: real time     56.9011

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.1826142E-02  (-0.6958907E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6658230 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.890063      0.000000     -1.684714 electrons x Angstroem
 Tr[quadrupol]     -1663.577075

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162587 eV
 added-field ion interaction         24.794414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15582E+00    rms(broyden)= 0.15582E+00
  rms(prec ) = 0.18137E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9951
  2.4743  2.4743  2.6190  2.6190  2.5032  2.1356  1.8796  1.8796  1.8898  1.7038
  1.4852  1.4852  1.1186  1.1186  0.8648  0.8648  1.0470  0.8328  0.8328  0.9098
  0.9098  0.2859  0.2859  0.0674  0.0674  0.0001  0.0031  0.0194  0.4366  0.4366
  0.1836  0.3359  0.3359  0.3225  0.6603  0.6603  0.7222  0.5787  0.5787  0.6236
  0.5489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.94149114
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139024.37417794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.15004988
  PAW double counting   =     14379.99112266   -14413.08321925
  entropy T*S    EENTRO =        -0.00531127
  eigenvalues    EBANDS =     -2022.00864545
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.68637247 eV

  energy without entropy =     -313.68106120  energy(sigma->0) =     -313.68371683


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      0.9942: real time      0.9998
    SETDIJ:  cpu time      0.0222: real time      0.0223
     EDDAV:  cpu time     58.4373: real time     58.8974
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.7177: real time      2.7352
    MIXING:  cpu time      0.1620: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time     62.3347: real time     62.8187

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.2035045E-02  (-0.1900689E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6660770 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.890212      0.000000     -1.684996 electrons x Angstroem
 Tr[quadrupol]     -1663.575581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162642 eV
 added-field ion interaction         24.798559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15481E+00    rms(broyden)= 0.15481E+00
  rms(prec ) = 0.18073E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0034
  2.5508  2.5508  2.6748  2.5602  2.5602  2.1439  1.9246  1.9246  1.9069  1.5271
  1.5271  1.6766  0.9581  0.9581  1.1145  1.1145  0.5434  0.5434  1.0452  0.7620
  0.7620  0.9159  0.9159  0.1226  0.1226  0.0003  0.0040  0.0228  0.0593  0.4592
  0.4592  0.3301  0.3301  0.3346  0.3346  0.6875  0.6875  0.5637  0.5637  0.7075
  0.6498  0.5448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.94558206
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139024.32400024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.14910045
  PAW double counting   =     14380.03636511   -14413.12861654
  entropy T*S    EENTRO =        -0.00524027
  eigenvalues    EBANDS =     -2022.05984576
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.68433743 eV

  energy without entropy =     -313.67909715  energy(sigma->0) =     -313.68171729


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      0.9944: real time      0.9996
    SETDIJ:  cpu time      0.0204: real time      0.0204
     EDDAV:  cpu time     56.2936: real time     56.7598
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.7461: real time      2.7677
    MIXING:  cpu time      0.1666: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time     60.2225: real time     60.7165

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) : 0.7209536E-02  (-0.1573725E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6628542 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.893459      0.000000     -1.691141 electrons x Angstroem
 Tr[quadrupol]     -1663.608871

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.163830 eV
 added-field ion interaction         24.889007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15190E+00    rms(broyden)= 0.15190E+00
  rms(prec ) = 0.17324E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9966
  2.5411  2.5411  2.6488  2.6488  2.6679  2.1024  1.8978  1.8978  1.8332  1.8332
  1.3702  1.3702  0.9563  0.9563  1.1649  1.1649  0.6988  0.6988  0.5268  0.5268
  1.0353  0.7966  0.7966  0.8809  0.8809  0.1203  0.1203  0.0014  0.0041  0.0238
  0.0599  0.3085  0.3085  0.2298  0.3630  0.7009  0.7009  0.5197  0.5197  0.5447
  0.5447  0.6454  0.7026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.03484118
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139024.54529224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.14964601
  PAW double counting   =     14380.14347125   -14413.23553204
  entropy T*S    EENTRO =        -0.00620333
  eigenvalues    EBANDS =     -2021.92037649
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.67712789 eV

  energy without entropy =     -313.67092456  energy(sigma->0) =     -313.67402623


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      0.9947: real time      1.0014
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time     57.8964: real time     58.3499
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.6971: real time      2.7205
    MIXING:  cpu time      0.1694: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time     61.7780: real time     62.2625

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.3101264E-02  (-0.8758342E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6619806 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.894164      0.000000     -1.692476 electrons x Angstroem
 Tr[quadrupol]     -1663.604384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164089 eV
 added-field ion interaction         24.908655 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15027E+00    rms(broyden)= 0.15027E+00
  rms(prec ) = 0.17042E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9952
  2.4835  2.4835  2.6026  2.6026  2.6582  2.1173  1.9198  1.9198  1.8466  1.8466
  1.4817  1.4817  1.2462  1.2462  0.9384  0.9384  0.9358  0.9358  1.0253  0.9320
  0.9320  0.5434  0.5434  0.6296  0.6296  0.0877  0.0877  0.0043  0.0043  0.0246
  0.0996  0.3175  0.3175  0.2038  0.4642  0.4642  0.7041  0.7041  0.3786  0.5590
  0.5590  0.6749  0.6749  0.5371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.05423049
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139024.36884412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.14720036
  PAW double counting   =     14380.15849599   -14413.25030670
  entropy T*S    EENTRO =        -0.00641323
  eigenvalues    EBANDS =     -2022.11070718
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.67402663 eV

  energy without entropy =     -313.66761340  energy(sigma->0) =     -313.67082001


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.2337: real time      1.2397
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     59.4389: real time     59.9439
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.7371: real time      2.7542
    MIXING:  cpu time      0.1626: real time      0.1634
    --------------------------------------------
      LOOP:  cpu time     63.5775: real time     64.1064

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.7707494E-02  (-0.5981516E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6593004 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.896854      0.000000     -1.697567 electrons x Angstroem
 Tr[quadrupol]     -1663.606677

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165078 eV
 added-field ion interaction         24.983575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14635E+00    rms(broyden)= 0.14635E+00
  rms(prec ) = 0.16324E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9885
  2.8768  2.2382  2.2382  2.2741  1.9706  1.9706  2.0239  1.8400  1.8400  1.6946
  1.1165  1.1165  1.2484  1.2484  0.9314  0.9314  1.1332  1.0532  1.0532  0.3204
  0.3204  0.0133  0.0057  0.0057  0.0617  0.1223  0.4504  0.4504  0.2602  0.2602
  0.8166  0.8166  0.5205  0.5205  0.6090  0.6090  0.6934  0.6934  0.5965  0.5965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.12816157
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139024.00002398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.14234415
  PAW double counting   =     14380.31098292   -14413.40224909
  entropy T*S    EENTRO =        -0.00687655
  eigenvalues    EBANDS =     -2022.54097592
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.66631913 eV

  energy without entropy =     -313.65944259  energy(sigma->0) =     -313.66288086


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      0.9939: real time      0.9995
    SETDIJ:  cpu time      0.0217: real time      0.0217
     EDDAV:  cpu time     59.1751: real time     59.6672
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.7015: real time      2.7201
    MIXING:  cpu time      0.1571: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time     63.0504: real time     63.5677

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.7671779E-02  (-0.1531536E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6580577 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.899686      0.000000     -1.702928 electrons x Angstroem
 Tr[quadrupol]     -1663.636246

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166122 eV
 added-field ion interaction         25.062476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15143E+00    rms(broyden)= 0.15143E+00
  rms(prec ) = 0.16704E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9879
  2.7155  2.2621  2.2621  2.2829  1.9636  1.9636  2.0105  1.8953  1.8953  1.7354
  1.0217  1.0217  1.2468  1.2468  1.2477  1.2477  0.9470  0.9470  1.1685  0.6375
  0.6375  0.2409  0.2409  0.0059  0.0102  0.0102  0.0595  0.0774  0.2915  0.2915
  0.8129  0.8129  0.3522  0.7465  0.6639  0.6639  0.6071  0.6059  0.6059  0.5249
  0.5249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.20601850
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139024.11486368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.14841831
  PAW double counting   =     14380.16209116   -14413.25300091
  entropy T*S    EENTRO =        -0.00708719
  eigenvalues    EBANDS =     -2022.51788486
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.67399091 eV

  energy without entropy =     -313.66690372  energy(sigma->0) =     -313.67044731


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      0.9944: real time      0.9999
    SETDIJ:  cpu time      0.0238: real time      0.0239
     EDDAV:  cpu time     52.8062: real time     53.2554
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      2.7305: real time      2.7476
    MIXING:  cpu time      0.1617: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time     56.7180: real time     57.1908

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.7010501E-03  (-0.2007379E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6600159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.898596      0.000000     -1.700865 electrons x Angstroem
 Tr[quadrupol]     -1663.619615

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165720 eV
 added-field ion interaction         25.032115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15002E+00    rms(broyden)= 0.15002E+00
  rms(prec ) = 0.16774E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0002
  2.7411  2.3733  2.3733  2.2603  2.0994  2.0994  1.9558  1.9558  1.9458  0.9830
  0.9830  1.5455  1.2845  1.2845  1.0382  1.0382  1.2933  1.2163  1.2163  0.2997
  0.2997  0.7392  0.7392  0.0057  0.0134  0.0134  0.0507  0.1028  0.8735  0.8735
  0.1825  0.3891  0.3891  0.7188  0.6598  0.6598  0.6051  0.6051  0.4734  0.4734
  0.6166  0.5402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.17605938
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139023.92410417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.14698281
  PAW double counting   =     14380.42338229   -14413.51473613
  entropy T*S    EENTRO =        -0.00681911
  eigenvalues    EBANDS =     -2022.67637270
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.67328986 eV

  energy without entropy =     -313.66647075  energy(sigma->0) =     -313.66988030


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      0.9918: real time      0.9989
    SETDIJ:  cpu time      0.0250: real time      0.0251
     EDDAV:  cpu time     62.3914: real time     62.9157
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      2.7181: real time      2.7390
    MIXING:  cpu time      0.1667: real time      0.1677
    --------------------------------------------
      LOOP:  cpu time     66.2958: real time     66.8491

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8836752E-02  (-0.2089459E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6610843 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.899051      0.000000     -1.701726 electrons x Angstroem
 Tr[quadrupol]     -1663.588129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165887 eV
 added-field ion interaction         25.044785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14395E+00    rms(broyden)= 0.14395E+00
  rms(prec ) = 0.16302E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0321
  2.9440  2.4631  2.4631  2.3790  2.0657  2.0657  2.0964  2.0964  2.0332  1.3964
  1.3964  1.0575  1.0575  1.4710  1.4710  1.2478  1.2478  0.9415  0.9415  0.7740
  0.7740  0.9130  0.9130  0.0035  0.0125  0.0125  0.0495  0.0853  0.2527  0.2527
  0.6276  0.6276  0.3462  0.3462  0.6294  0.6294  0.5063  0.5063  0.4803  0.7052
  0.7052  0.7189  0.6752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.18856189
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139023.22892206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.13986516
  PAW double counting   =     14380.62355659   -14413.71507251
  entropy T*S    EENTRO =        -0.00661889
  eigenvalues    EBANDS =     -2023.36814105
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.66445311 eV

  energy without entropy =     -313.65783422  energy(sigma->0) =     -313.66114366


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      0.9934: real time      1.0003
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time     61.4984: real time     62.0413
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.7595: real time      2.7762
    MIXING:  cpu time      0.1678: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time     65.4411: real time     66.0085

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.3415304E-01  (-0.2733181E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6543785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.909045      0.000000     -1.720642 electrons x Angstroem
 Tr[quadrupol]     -1663.533129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169596 eV
 added-field ion interaction         25.323182 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11256E+00    rms(broyden)= 0.11256E+00
  rms(prec ) = 0.12458E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0283
  2.9406  2.4357  2.4357  2.3706  2.1374  2.1374  2.0262  2.0262  1.7985  1.7985
  1.6261  1.6261  1.0848  1.0848  1.0594  1.0594  1.3429  1.1421  1.1421  0.7515
  0.7515  0.8389  0.8389  0.2645  0.2645  0.0100  0.0053  0.0053  0.0554  0.0903
  0.3787  0.3787  0.2852  0.8441  0.8441  0.6380  0.6380  0.5383  0.5383  0.4796
  0.5370  0.7143  0.6406  0.6406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.46325069
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139020.79473124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.11741395
  PAW double counting   =     14379.01151951   -14412.10135826
  entropy T*S    EENTRO =        -0.00710929
  eigenvalues    EBANDS =     -2026.02160320
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.63030007 eV

  energy without entropy =     -313.62319078  energy(sigma->0) =     -313.62674543


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      0.9946: real time      1.0000
    SETDIJ:  cpu time      0.0216: real time      0.0217
     EDDAV:  cpu time     53.3737: real time     53.8298
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.7121: real time      2.7457
    MIXING:  cpu time      0.1614: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time     57.2645: real time     57.7608

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.5783072E-02  (-0.4144130E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6543888 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.908322      0.000000     -1.719273 electrons x Angstroem
 Tr[quadrupol]     -1663.490301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169326 eV
 added-field ion interaction         25.303036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10393E+00    rms(broyden)= 0.10393E+00
  rms(prec ) = 0.11603E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0010
  2.4428  2.4428  2.4800  2.4800  2.0981  2.0981  1.8028  1.8028  1.7713  1.7713
  1.2089  1.2089  1.0113  1.0113  1.3368  1.1759  1.0757  1.0757  0.7807  0.7807
  0.3408  0.3408  0.8646  0.8646  0.0132  0.0132  0.0045  0.0299  0.5600  0.5600
  0.1511  0.1728  0.2978  0.2978  0.7057  0.7057  0.5791  0.5791  0.5511  0.5511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.44337407
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139020.12054051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10993809
  PAW double counting   =     14378.86840429   -14411.95854962
  entropy T*S    EENTRO =        -0.00704324
  eigenvalues    EBANDS =     -2026.66241784
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.62451700 eV

  energy without entropy =     -313.61747376  energy(sigma->0) =     -313.62099538


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      0.9945: real time      1.0004
    SETDIJ:  cpu time      0.0256: real time      0.0256
     EDDAV:  cpu time     55.5025: real time     55.9594
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.7469: real time      2.7687
    MIXING:  cpu time      0.1495: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time     59.4203: real time     59.9057

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.1863695E-01  (-0.1641734E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6685459 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.895887      0.000000     -1.695736 electrons x Angstroem
 Tr[quadrupol]     -1663.364182

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164722 eV
 added-field ion interaction         24.956630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13316E+00    rms(broyden)= 0.13316E+00
  rms(prec ) = 0.16456E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0053
  2.5728  2.5728  2.5932  2.5932  2.2137  1.9301  1.9301  1.8197  1.7078  1.7078
  1.3874  1.3874  1.0087  1.0087  1.3774  1.2510  1.0635  1.0635  0.7810  0.7810
  0.8625  0.8625  0.3621  0.3621  0.0317  0.0075  0.0037  0.0360  0.0360  0.5874
  0.5874  0.1817  0.1817  0.7061  0.7061  0.3176  0.5639  0.5639  0.4283  0.5380
  0.5380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.10157222
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139019.35079722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10580665
  PAW double counting   =     14379.10714951   -14412.19905636
  entropy T*S    EENTRO =        -0.00438544
  eigenvalues    EBANDS =     -2027.10576108
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.64315395 eV

  energy without entropy =     -313.63876852  energy(sigma->0) =     -313.64096123


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      0.9949: real time      1.0005
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time     56.3245: real time     56.7646
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.7117: real time      2.7294
    MIXING:  cpu time      0.1556: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time     60.2093: real time     60.6734

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.6082705E-02  (-0.1412892E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6676963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.899322      0.000000     -1.702238 electrons x Angstroem
 Tr[quadrupol]     -1663.344515

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.165987 eV
 added-field ion interaction         25.052328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12727E+00    rms(broyden)= 0.12727E+00
  rms(prec ) = 0.15773E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0435
  3.0502  3.0502  2.5021  2.3221  2.3221  2.2437  1.5650  1.5650  1.8540  1.8083
  1.8083  1.1095  1.1095  1.3812  1.3812  1.3355  0.7799  0.7799  1.0767  0.9908
  0.9908  0.9277  0.9277  0.3115  0.3115  0.0059  0.0112  0.0112  0.0123  0.1046
  0.2710  0.2710  0.3626  0.3626  0.6070  0.6070  0.6918  0.6918  0.5487  0.5487
  0.5204  0.6962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.19600504
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139018.44305339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10018722
  PAW double counting   =     14378.44399737   -14411.53509496
  entropy T*S    EENTRO =        -0.00461810
  eigenvalues    EBANDS =     -2028.09681218
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.63707125 eV

  energy without entropy =     -313.63245314  energy(sigma->0) =     -313.63476220


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      0.9957: real time      1.0010
    SETDIJ:  cpu time      0.0187: real time      0.0187
     EDDAV:  cpu time     56.5192: real time     56.9715
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.7378: real time      2.7590
    MIXING:  cpu time      0.1663: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time     60.4390: real time     60.9187

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.1506602E-01  (-0.9978447E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6553168 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.913587      0.000000     -1.729240 electrons x Angstroem
 Tr[quadrupol]     -1663.466474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171295 eV
 added-field ion interaction         25.449718 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97486E-01    rms(broyden)= 0.97486E-01
  rms(prec ) = 0.11101E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0530
  3.0344  3.0344  2.4261  2.4261  2.4480  2.2438  2.0389  1.9797  1.6747  1.6747
  1.7902  1.3631  1.3631  0.9917  0.9917  1.4260  1.2430  1.2430  1.0100  1.0100
  0.2629  0.2629  0.0073  0.0073  0.0131  0.0041  0.1012  0.5722  0.5722  0.2715
  0.2715  0.8055  0.8055  0.7032  0.7032  0.3411  0.6896  0.6896  0.4384  0.5570
  0.5570  0.6141  0.6141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.58808732
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139018.76145776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10168925
  PAW double counting   =     14378.28423545   -14411.37311783
  entropy T*S    EENTRO =        -0.00693122
  eigenvalues    EBANDS =     -2028.15682820
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.62200523 eV

  energy without entropy =     -313.61507401  energy(sigma->0) =     -313.61853962


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      0.9935: real time      0.9996
    SETDIJ:  cpu time      0.0217: real time      0.0217
     EDDAV:  cpu time     50.6273: real time     51.0714
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.7303: real time      2.7472
    MIXING:  cpu time      0.1725: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time     54.5466: real time     55.0146

 eigenvalue-minimisations  :  2076
 total energy-change (2. order) : 0.1497899E-02  (-0.2648916E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6559557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.913298      0.000000     -1.728693 electrons x Angstroem
 Tr[quadrupol]     -1663.435862

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171187 eV
 added-field ion interaction         25.441666 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95654E-01    rms(broyden)= 0.95654E-01
  rms(prec ) = 0.10978E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0459
  3.0621  3.0621  2.4322  2.4322  2.4529  2.2524  1.7113  1.7113  2.0100  2.0100
  1.8652  1.4026  1.4026  0.9874  0.9874  1.3830  1.2779  1.2779  0.9907  0.9907
  0.2072  0.2072  0.0093  0.0093  0.0099  0.0191  0.8244  0.8244  0.6564  0.6564
  0.1290  0.3170  0.3170  0.2192  0.3203  0.6616  0.6616  0.4993  0.5396  0.5396
  0.7061  0.7061  0.6380  0.6380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.58014333
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139018.21683838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.09538514
  PAW double counting   =     14378.55243458   -14411.64114373
  entropy T*S    EENTRO =        -0.00689081
  eigenvalues    EBANDS =     -2028.68591523
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.62050733 eV

  energy without entropy =     -313.61361652  energy(sigma->0) =     -313.61706192


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      0.9952: real time      1.0009
    SETDIJ:  cpu time      0.0203: real time      0.0204
     EDDAV:  cpu time     56.2967: real time     56.7501
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7488: real time      2.7658
    MIXING:  cpu time      0.1606: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time     60.2225: real time     60.6996

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.1483395E-02  (-0.1369733E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6554655 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.914161      0.000000     -1.730326 electrons x Angstroem
 Tr[quadrupol]     -1663.429619

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171510 eV
 added-field ion interaction         25.465706 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93405E-01    rms(broyden)= 0.93405E-01
  rms(prec ) = 0.10702E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0607
  3.2266  2.4746  2.4746  2.3913  2.3401  2.2325  1.8470  1.8470  1.5430  1.5430
  1.7094  1.5672  1.5672  1.0316  1.0316  1.1962  1.0860  1.0860  0.9306  0.9306
  0.3214  0.3214  0.0112  0.0095  0.0186  0.0509  0.1563  0.5760  0.5760  0.3091
  0.3091  0.4736  0.4736  0.6326  0.6326  0.5472  0.7328  0.7328  0.7438  0.7438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.60386012
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139017.98946643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.09359647
  PAW double counting   =     14378.59860091   -14411.68735375
  entropy T*S    EENTRO =        -0.00689890
  eigenvalues    EBANDS =     -2028.93368013
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.61902393 eV

  energy without entropy =     -313.61212504  energy(sigma->0) =     -313.61557449


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      0.9970: real time      1.0027
    SETDIJ:  cpu time      0.0196: real time      0.0196
     EDDAV:  cpu time     64.8399: real time     65.3841
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.7344: real time      2.7522
    MIXING:  cpu time      0.1563: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time     68.7485: real time     69.3170

 eigenvalue-minimisations  :  2860
 total energy-change (2. order) :-0.1415369E+00  (-0.2953438E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5936717 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.900063      0.000000     -1.703641 electrons x Angstroem
 Tr[quadrupol]     -1662.629332

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166261 eV
 added-field ion interaction         25.072975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54200E+00    rms(broyden)= 0.54200E+00
  rms(prec ) = 0.64528E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0572
  3.2514  2.5702  2.5702  2.4091  2.2888  2.2592  1.8820  1.8820  1.4957  1.4957
  1.7541  1.7044  1.3297  1.3297  0.9522  0.9522  1.2043  0.9963  0.9963  0.8116
  0.8116  0.3441  0.3441  0.0188  0.0012  0.0213  0.0213  0.9297  0.9297  0.1451
  0.1981  0.4161  0.4161  0.5094  0.5094  0.6645  0.6645  0.6505  0.5486  0.5486
  0.5185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.21637785
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139004.85421765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97248794
  PAW double counting   =     14376.29275456   -14409.37650842
  entropy T*S    EENTRO =        -0.01398658
  eigenvalues    EBANDS =     -2041.69978627
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.76056081 eV

  energy without entropy =     -313.74657423  energy(sigma->0) =     -313.75356752


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      0.9957: real time      1.0011
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time     53.5088: real time     53.9549
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      2.7750: real time      2.7921
    MIXING:  cpu time      0.1577: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time     57.4628: real time     57.9322

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.8115988E-01  (-0.4220889E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5912864 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.912658      0.000000     -1.727482 electrons x Angstroem
 Tr[quadrupol]     -1662.777827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170947 eV
 added-field ion interaction         25.423839 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57147E+00    rms(broyden)= 0.57147E+00
  rms(prec ) = 0.67937E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0526
  2.9895  2.9895  2.4583  2.4583  2.4161  2.2890  1.8787  1.8787  1.9063  1.9063
  1.3825  1.3825  1.3856  1.3856  1.0302  1.0302  1.1707  1.0323  1.0323  0.0140
  0.0016  0.0237  0.0237  0.3088  0.3088  0.8216  0.8216  0.9159  0.9159  0.1693
  0.1693  0.1599  0.5228  0.5228  0.4493  0.4493  0.6654  0.6654  0.6510  0.5496
  0.5496  0.5262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.56255620
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139005.71144474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97521230
  PAW double counting   =     14376.19764084   -14409.28049051
  entropy T*S    EENTRO =        -0.01373673
  eigenvalues    EBANDS =     -2041.27377582
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.84172069 eV

  energy without entropy =     -313.82798396  energy(sigma->0) =     -313.83485233


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      0.9975: real time      1.0043
    SETDIJ:  cpu time      0.0215: real time      0.0217
     EDDAV:  cpu time     56.2987: real time     56.7834
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7380: real time      2.7552
    MIXING:  cpu time      0.1607: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time     60.2175: real time     60.7271

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) : 0.1476643E+00  (-0.8597244E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6050087 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.895361      0.000000     -1.694741 electrons x Angstroem
 Tr[quadrupol]     -1662.645179

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.164528 eV
 added-field ion interaction         24.941984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47614E+00    rms(broyden)= 0.47614E+00
  rms(prec ) = 0.56151E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0419
  2.8447  2.8447  2.6270  2.6270  2.0873  2.0873  2.3201  2.1678  1.9115  1.9115
  1.4893  1.4893  1.3781  1.3781  1.0575  1.0575  1.1593  0.9358  0.9358  0.8861
  0.8861  0.9316  0.9316  0.4633  0.4633  0.3017  0.3017  0.0129  0.0013  0.0265
  0.0265  0.1080  0.1592  0.1592  0.3439  0.3439  0.4881  0.4881  0.6644  0.6644
  0.6032  0.6032  0.6339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.08712023
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139005.48684441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98228704
  PAW double counting   =     14375.90184002   -14408.98734106
  entropy T*S    EENTRO =        -0.01729706
  eigenvalues    EBANDS =     -2040.87613892
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.69405640 eV

  energy without entropy =     -313.67675934  energy(sigma->0) =     -313.68540787


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      0.9952: real time      1.0007
    SETDIJ:  cpu time      0.0218: real time      0.0219
     EDDAV:  cpu time     55.0755: real time     55.6473
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.7603: real time      2.7770
    MIXING:  cpu time      0.1699: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time     59.0238: real time     59.6188

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.5422701E-01  (-0.1281926E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5988752 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.889737      0.000000     -1.684096 electrons x Angstroem
 Tr[quadrupol]     -1662.501017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162468 eV
 added-field ion interaction         24.785318 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54885E+00    rms(broyden)= 0.54885E+00
  rms(prec ) = 0.64942E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0414
  2.7015  2.7015  2.7641  2.7641  2.3921  1.9535  1.9535  2.2608  2.0095  2.0095
  1.5034  1.5034  1.1850  1.1850  1.4054  1.4054  1.1512  0.9107  0.9107  0.9234
  0.9234  0.9273  0.9273  0.2356  0.2356  0.5512  0.5512  0.0079  0.0135  0.0135
  0.0266  0.3208  0.3208  0.1534  0.1534  0.4953  0.4953  0.3056  0.3287  0.6858
  0.6858  0.6109  0.6109  0.6476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.93251432
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139003.64083554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96767449
  PAW double counting   =     14374.67620207   -14407.76073798
  entropy T*S    EENTRO =        -0.01437897
  eigenvalues    EBANDS =     -2042.61103956
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.74828341 eV

  energy without entropy =     -313.73390445  energy(sigma->0) =     -313.74109393


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      0.9949: real time      1.0005
    SETDIJ:  cpu time      0.0211: real time      0.0212
     EDDAV:  cpu time     56.5910: real time     57.1028
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7346: real time      2.7515
    MIXING:  cpu time      0.1528: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time     60.4951: real time     61.0304

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.8802608E-01  (-0.1497538E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6420421 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.878717      0.000000     -1.663237 electrons x Angstroem
 Tr[quadrupol]     -1662.332495

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158468 eV
 added-field ion interaction         24.478334 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28946E+00    rms(broyden)= 0.28946E+00
  rms(prec ) = 0.32209E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0026
  3.1300  2.5228  2.5228  1.9106  1.9106  2.2226  2.0969  2.0969  1.8558  1.6033
  1.6033  1.4477  1.1836  1.1836  1.1088  0.6375  0.6375  0.9187  0.9187  0.8402
  0.8402  0.7593  0.7593  0.5687  0.5687  0.7289  0.2423  0.2423  0.0100  0.0100
  0.0161  0.0161  0.1008  0.5883  0.5883  0.4494  0.4494  0.1926  0.3355  0.2869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.62953029
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139001.75820688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96707137
  PAW double counting   =     14375.43166983   -14408.51997898
  entropy T*S    EENTRO =        -0.01126524
  eigenvalues    EBANDS =     -2044.10139549
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.66025733 eV

  energy without entropy =     -313.64899210  energy(sigma->0) =     -313.65462472


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      0.9957: real time      1.0011
    SETDIJ:  cpu time      0.0262: real time      0.0263
     EDDAV:  cpu time     50.7539: real time     51.1667
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7559: real time      2.7810
    MIXING:  cpu time      0.1566: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time     54.6889: real time     55.1344

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.1766886E-01  (-0.2628092E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6316796 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.888334      0.000000     -1.681441 electrons x Angstroem
 Tr[quadrupol]     -1662.431861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161956 eV
 added-field ion interaction         24.746252 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33834E+00    rms(broyden)= 0.33834E+00
  rms(prec ) = 0.38587E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0106
  3.8925  2.5995  2.5995  2.2145  2.2145  1.8108  1.8108  1.7791  1.7791  1.8742
  1.8742  1.3386  1.1105  1.1105  1.1219  1.1219  0.8379  0.8379  0.8640  0.8640
  0.8315  0.8315  0.3215  0.3215  0.0725  0.0725  0.0210  0.0168  0.0168  0.0781
  0.1562  0.2082  0.3578  0.3578  0.4468  0.4468  0.5853  0.5853  0.7263  0.6621
  0.6621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.89396041
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.45902684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96955102
  PAW double counting   =     14375.73204384   -14408.81991029
  entropy T*S    EENTRO =        -0.01578171
  eigenvalues    EBANDS =     -2043.68108039
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.67792619 eV

  energy without entropy =     -313.66214448  energy(sigma->0) =     -313.67003534


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      0.9916: real time      0.9974
    SETDIJ:  cpu time      0.0212: real time      0.0213
     EDDAV:  cpu time     56.2113: real time     56.6756
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.7413: real time      2.7603
    MIXING:  cpu time      0.1561: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time     60.1225: real time     60.6126

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.2522909E+00  (-0.1369792E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5838896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.940939      0.000000     -1.781011 electrons x Angstroem
 Tr[quadrupol]     -1662.855119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181705 eV
 added-field ion interaction         26.211652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61755E+00    rms(broyden)= 0.61755E+00
  rms(prec ) = 0.73501E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0037
  3.9067  2.6382  2.6382  2.2704  2.2704  1.7820  1.7820  2.0527  2.0527  1.6843
  1.6843  1.3796  1.3796  0.8905  0.8905  1.1610  1.1610  1.0947  0.8463  0.8463
  0.6920  0.6920  0.0609  0.4146  0.4146  0.1590  0.1590  0.0045  0.0162  0.0410
  0.0410  0.1042  0.2361  0.2361  0.4880  0.4880  0.5629  0.5629  0.7518  0.6967
  0.6220  0.2986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.33961151
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139003.47222762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98451868
  PAW double counting   =     14374.63718540   -14407.72227121
  entropy T*S    EENTRO =        -0.01702866
  eigenvalues    EBANDS =     -2044.38232290
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.93021705 eV

  energy without entropy =     -313.91318839  energy(sigma->0) =     -313.92170272


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      0.9956: real time      1.0012
    SETDIJ:  cpu time      0.0186: real time      0.0186
     EDDAV:  cpu time     52.8172: real time     53.2399
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7634: real time      2.7806
    MIXING:  cpu time      0.1679: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time     56.7635: real time     57.2101

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) :-0.9813305E-02  (-0.1909172E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5801025 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.938933      0.000000     -1.777214 electrons x Angstroem
 Tr[quadrupol]     -1662.857688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180931 eV
 added-field ion interaction         26.155759 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64358E+00    rms(broyden)= 0.64358E+00
  rms(prec ) = 0.76918E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9854
  3.4876  2.5861  2.5861  2.1583  2.1269  2.1269  1.9866  1.9866  1.7915  1.7915
  1.4239  1.4239  0.9957  0.9957  0.4019  1.1989  1.1989  1.1164  0.9995  0.9995
  0.7342  0.7342  0.2367  0.2367  0.0024  0.0397  0.0397  0.0175  0.1240  0.1240
  0.7469  0.7469  0.3708  0.3708  0.2742  0.2742  0.5084  0.5084  0.6457  0.6457
  0.4281  0.5676  0.6146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.28449246
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139003.92276834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98544402
  PAW double counting   =     14375.00862437   -14408.09399269
  entropy T*S    EENTRO =        -0.01829356
  eigenvalues    EBANDS =     -2043.88585438
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.94003036 eV

  energy without entropy =     -313.92173680  energy(sigma->0) =     -313.93088358


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      0.9986: real time      1.0045
    SETDIJ:  cpu time      0.0208: real time      0.0209
     EDDAV:  cpu time     60.3905: real time     60.9268
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7432: real time      2.7605
    MIXING:  cpu time      0.1703: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time     64.3240: real time     64.8844

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.5515749E-01  (-0.3347489E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5514039 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963122      0.000000     -1.822999 electrons x Angstroem
 Tr[quadrupol]     -1663.333059

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190374 eV
 added-field ion interaction         26.829593 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75151E+00    rms(broyden)= 0.75151E+00
  rms(prec ) = 0.91784E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9755
  3.2985  2.6383  2.6383  2.2804  2.2804  2.1381  2.0050  2.0050  1.7321  1.7321
  0.5215  1.0394  1.0394  1.4160  1.4160  1.1313  1.1313  1.0253  0.9963  0.9963
  0.7327  0.7327  0.3308  0.3308  0.7588  0.7588  0.0221  0.0009  0.0159  0.0603
  0.0480  0.1818  0.1818  0.4175  0.4175  0.6425  0.6425  0.5159  0.5159  0.2478
  0.2755  0.4438  0.5707  0.6184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.94888338
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139009.94223674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02343895
  PAW double counting   =     14376.91899078   -14410.00317573
  entropy T*S    EENTRO =        -0.01844262
  eigenvalues    EBANDS =     -2038.62496364
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.99518785 eV

  energy without entropy =     -313.97674523  energy(sigma->0) =     -313.98596654


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      0.9991: real time      1.0046
    SETDIJ:  cpu time      0.0169: real time      0.0169
     EDDAV:  cpu time     52.5847: real time     52.9972
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.7651: real time      2.7841
    MIXING:  cpu time      0.1592: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time     56.5274: real time     56.9652

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) : 0.1767692E-02  (-0.3945347E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5518942 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962923      0.000000     -1.822622 electrons x Angstroem
 Tr[quadrupol]     -1663.328308

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190295 eV
 added-field ion interaction         26.824047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74546E+00    rms(broyden)= 0.74546E+00
  rms(prec ) = 0.91079E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9448
  2.4403  2.4403  2.5925  2.5925  2.2818  2.1506  2.1506  1.7193  1.7193  1.5037
  1.0964  1.0964  1.1048  1.1048  1.1327  1.1327  0.3645  0.3645  0.8690  0.8690
  0.8977  0.4283  0.4283  0.6524  0.6524  0.0074  0.0009  0.0177  0.0463  0.0463
  0.1157  0.2480  0.2480  0.2093  0.6294  0.6294  0.3683  0.3683  0.5362  0.5362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.94341616
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139009.87266091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02331409
  PAW double counting   =     14376.91084810   -14409.99508351
  entropy T*S    EENTRO =        -0.01858738
  eigenvalues    EBANDS =     -2038.68698447
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.99342016 eV

  energy without entropy =     -313.97483278  energy(sigma->0) =     -313.98412647


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      0.9936: real time      1.0026
    SETDIJ:  cpu time      0.0158: real time      0.0162
     EDDAV:  cpu time     58.4495: real time     58.9344
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      2.7435: real time      2.7609
    MIXING:  cpu time      0.1476: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time     62.3523: real time     62.8647

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.2469027E+00  (-0.2892478E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5855148 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.945198      0.000000     -1.789072 electrons x Angstroem
 Tr[quadrupol]     -1663.109914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183354 eV
 added-field ion interaction         26.330284 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51638E+00    rms(broyden)= 0.51638E+00
  rms(prec ) = 0.62037E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9265
  2.5361  2.5361  1.8596  1.8596  2.3174  2.1539  2.1539  2.0211  2.0211  1.2768
  1.2768  1.1747  1.1747  1.1940  0.8898  0.8898  1.0153  1.0153  0.8528  0.8528
  0.8799  0.3290  0.3290  0.6039  0.6039  0.6360  0.6360  0.5420  0.5420  0.1173
  0.3454  0.3454  0.2444  0.2444  0.2243  0.1417  0.0000  0.0404  0.0404  0.0228
  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.45659474
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139007.65025635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02731646
  PAW double counting   =     14378.28063025   -14411.37062200
  entropy T*S    EENTRO =        -0.01455475
  eigenvalues    EBANDS =     -2040.17794358
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.74651746 eV

  energy without entropy =     -313.73196271  energy(sigma->0) =     -313.73924009


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      0.9932: real time      0.9986
    SETDIJ:  cpu time      0.0166: real time      0.0167
     EDDAV:  cpu time     55.2540: real time     55.7128
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.9296: real time      2.9499
    MIXING:  cpu time      0.1614: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time     59.3561: real time     59.8416

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.1828157E-01  (-0.1734369E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5864462 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.944827      0.000000     -1.788370 electrons x Angstroem
 Tr[quadrupol]     -1663.052267

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183210 eV
 added-field ion interaction         26.319949 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52702E+00    rms(broyden)= 0.52702E+00
  rms(prec ) = 0.63057E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9192
  2.4597  2.4597  2.3542  2.2607  2.2607  2.0789  2.0789  1.8816  1.8816  1.3904
  1.3904  1.0667  1.0667  1.1874  1.0445  1.0445  0.8649  0.8649  0.8497  0.8497
  0.8800  0.7599  0.5903  0.5903  0.6044  0.6044  0.6040  0.3058  0.3058  0.3704
  0.3704  0.2608  0.2608  0.1168  0.1168  0.2524  0.1410  0.0530  0.0530  0.0267
  0.0014  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.44640366
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139006.56723604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02059479
  PAW double counting   =     14378.03621946   -14411.12643556
  entropy T*S    EENTRO =        -0.01444186
  eigenvalues    EBANDS =     -2041.26222125
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.76479903 eV

  energy without entropy =     -313.75035717  energy(sigma->0) =     -313.75757810


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      0.9944: real time      1.0014
    SETDIJ:  cpu time      0.0168: real time      0.0169
     EDDAV:  cpu time     54.1969: real time     54.6320
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7343: real time      2.7518
    MIXING:  cpu time      0.1655: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time     58.1089: real time     58.5695

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.1224148E+00  (-0.1794243E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5802060 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.960380      0.000000     -1.817809 electrons x Angstroem
 Tr[quadrupol]     -1663.235826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189291 eV
 added-field ion interaction         26.753217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55622E+00    rms(broyden)= 0.55622E+00
  rms(prec ) = 0.66844E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9255
  2.6709  2.6709  1.7799  1.7799  2.2051  2.0953  2.0953  2.0471  2.0471  1.5858
  1.5858  1.3569  1.0816  1.0816  0.7078  0.7078  1.0369  1.0369  0.8254  0.8254
  0.8564  0.8564  0.1104  0.2973  0.2973  0.0589  0.0589  0.0001  0.0229  0.0519
  0.0519  0.1216  0.2597  0.2597  0.2934  0.4968  0.4968  0.8207  0.7702  0.5995
  0.5995  0.5546  0.6397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.87359015
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.10732645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02330469
  PAW double counting   =     14377.39640481   -14410.48492071
  entropy T*S    EENTRO =        -0.01520867
  eigenvalues    EBANDS =     -2040.27537537
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.88721379 eV

  energy without entropy =     -313.87200512  energy(sigma->0) =     -313.87960946


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      0.9958: real time      1.0014
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time     55.0647: real time     55.4899
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7505: real time      2.7680
    MIXING:  cpu time      0.1698: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time     59.0010: real time     59.4501

 eigenvalue-minimisations  :  2284
 total energy-change (2. order) : 0.3101769E-03  (-0.2566953E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5800650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962282      0.000000     -1.821409 electrons x Angstroem
 Tr[quadrupol]     -1663.252492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190042 eV
 added-field ion interaction         26.806188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55697E+00    rms(broyden)= 0.55697E+00
  rms(prec ) = 0.66908E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9257
  2.7893  2.7893  1.8181  1.8181  2.0817  2.0817  2.1966  2.0575  2.0575  1.6072
  1.6072  1.3648  1.1003  1.1003  0.7381  0.7381  1.0235  1.0235  0.8669  0.8669
  0.1948  0.1948  0.7679  0.7679  0.7837  0.7837  0.7689  0.6781  0.5797  0.5797
  0.5264  0.5264  0.2771  0.2771  0.3443  0.3443  0.2450  0.1547  0.0323  0.0609
  0.0609  0.0001  0.0285  0.0285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.92581052
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.14896002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02482763
  PAW double counting   =     14377.31322188   -14410.40205412
  entropy T*S    EENTRO =        -0.01518347
  eigenvalues    EBANDS =     -2040.28688379
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.88690362 eV

  energy without entropy =     -313.87172014  energy(sigma->0) =     -313.87931188


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      0.9954: real time      1.0038
    SETDIJ:  cpu time      0.0172: real time      0.0173
     EDDAV:  cpu time     56.3352: real time     56.7964
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7442: real time      2.7620
    MIXING:  cpu time      0.1605: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time     60.2533: real time     60.7419

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.8688468E-02  (-0.1856922E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5784437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963504      0.000000     -1.823722 electrons x Angstroem
 Tr[quadrupol]     -1663.279925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190525 eV
 added-field ion interaction         26.840241 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56451E+00    rms(broyden)= 0.56451E+00
  rms(prec ) = 0.67785E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9341
  2.8649  2.8649  2.0470  2.0470  2.0899  2.0808  2.0808  1.8299  1.2854  1.2854
  1.5824  1.5824  1.2946  1.0050  1.0050  1.1434  0.7119  0.7119  0.8647  0.8647
  0.6586  0.6586  0.7188  0.5633  0.5633  0.4582  0.4582  0.4306  0.2997  0.2997
  0.2931  0.0859  0.2331  0.1441  0.1441  0.0463  0.0463  0.0099  0.0099  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.95938081
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.51290496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02787386
  PAW double counting   =     14376.95845480   -14410.04634395
  entropy T*S    EENTRO =        -0.01524974
  eigenvalues    EBANDS =     -2039.96912066
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.89559209 eV

  energy without entropy =     -313.88034234  energy(sigma->0) =     -313.88796721


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      0.9942: real time      0.9999
    SETDIJ:  cpu time      0.0183: real time      0.0184
     EDDAV:  cpu time     52.7492: real time     53.1622
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.7663: real time      2.7843
    MIXING:  cpu time      0.1491: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time     56.6782: real time     57.1158

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) : 0.2803120E-01  (-0.8205005E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5827657 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.948292      0.000000     -1.794930 electrons x Angstroem
 Tr[quadrupol]     -1663.135669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184556 eV
 added-field ion interaction         26.416492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54840E+00    rms(broyden)= 0.54840E+00
  rms(prec ) = 0.65888E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9548
  2.8768  2.8768  2.5437  1.8082  1.8082  1.9893  1.9893  1.9625  1.9625  1.9097
  1.3674  1.3674  1.0529  1.0529  1.1086  1.1086  0.9870  0.9870  0.6541  0.6541
  0.8905  0.7378  0.6876  0.6876  0.3445  0.3445  0.5269  0.5269  0.5532  0.4226
  0.4226  0.3226  0.0851  0.2271  0.0959  0.0959  0.0366  0.0366  0.0184  0.0184
  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.54159953
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139007.91979829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.01898409
  PAW double counting   =     14377.09662460   -14410.18392550
  entropy T*S    EENTRO =        -0.01468644
  eigenvalues    EBANDS =     -2040.10867664
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.86756089 eV

  energy without entropy =     -313.85287444  energy(sigma->0) =     -313.86021767


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      0.9961: real time      1.0023
    SETDIJ:  cpu time      0.0216: real time      0.0217
     EDDAV:  cpu time     54.7270: real time     55.1787
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.7353: real time      2.7532
    MIXING:  cpu time      0.1616: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time     58.6428: real time     59.1194

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) : 0.1753643E-01  (-0.4591035E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5827014 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.945383      0.000000     -1.789422 electrons x Angstroem
 Tr[quadrupol]     -1663.134902

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183426 eV
 added-field ion interaction         26.335439 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54453E+00    rms(broyden)= 0.54453E+00
  rms(prec ) = 0.65478E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9445
  2.8866  2.8866  2.5485  1.8459  1.8459  1.9192  1.9192  1.9620  1.9620  1.8563
  1.3529  1.3529  1.1677  1.1677  1.1471  1.1471  0.7099  0.7099  0.9386  0.9386
  0.8977  0.7357  0.6850  0.6850  0.3657  0.3657  0.5522  0.5522  0.5267  0.4444
  0.4444  0.2674  0.2674  0.0936  0.0936  0.1468  0.1468  0.0566  0.0566  0.0001
  0.0042  0.0170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.46167800
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.33727268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02308624
  PAW double counting   =     14376.93210475   -14410.01920674
  entropy T*S    EENTRO =        -0.01460232
  eigenvalues    EBANDS =     -2039.59812945
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.85002445 eV

  energy without entropy =     -313.83542213  energy(sigma->0) =     -313.84272329


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      0.9966: real time      1.0024
    SETDIJ:  cpu time      0.0175: real time      0.0176
     EDDAV:  cpu time     50.9104: real time     51.3208
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      2.7549: real time      2.7720
    MIXING:  cpu time      0.1638: real time      0.1647
    --------------------------------------------
      LOOP:  cpu time     54.8456: real time     55.2798

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.2686016E-01  (-0.2459159E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5819603 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.950229      0.000000     -1.798596 electrons x Angstroem
 Tr[quadrupol]     -1663.175698

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185311 eV
 added-field ion interaction         26.470447 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55083E+00    rms(broyden)= 0.55083E+00
  rms(prec ) = 0.66173E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9788
  3.0096  2.4521  2.4521  2.2869  2.2869  2.1401  2.1401  1.5279  1.5279  1.6781
  1.6781  1.8440  1.5205  1.5205  1.0221  1.0221  1.0641  1.0127  1.0127  0.6764
  0.6764  0.7910  0.7910  0.7318  0.6199  0.6199  0.3903  0.3903  0.5108  0.5108
  0.5005  0.4002  0.3406  0.3406  0.0868  0.2036  0.0971  0.0971  0.0381  0.0381
  0.0199  0.0199  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.59480045
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.39576196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02041033
  PAW double counting   =     14376.80418716   -14409.89097321
  entropy T*S    EENTRO =        -0.01479123
  eigenvalues    EBANDS =     -2039.69707392
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.87688461 eV

  energy without entropy =     -313.86209339  energy(sigma->0) =     -313.86948900


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      0.9966: real time      1.0020
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time     53.1850: real time     53.6495
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.7390: real time      2.7576
    MIXING:  cpu time      0.1708: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time     57.1122: real time     57.6016

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.3483014E-01  (-0.1731075E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5771009 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.957087      0.000000     -1.811575 electrons x Angstroem
 Tr[quadrupol]     -1663.260156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187995 eV
 added-field ion interaction         26.661472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57631E+00    rms(broyden)= 0.57631E+00
  rms(prec ) = 0.69301E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9944
  3.0169  2.1926  2.1926  2.7173  2.7173  2.2232  2.2232  2.1026  2.1026  1.8283
  1.6069  1.6069  1.2266  1.2266  1.0140  1.0140  1.1007  1.1007  1.0399  0.7177
  0.7177  0.7738  0.7738  0.4842  0.4842  0.7528  0.6171  0.6171  0.6236  0.5017
  0.5017  0.4304  0.3482  0.3482  0.2134  0.2134  0.0902  0.0897  0.0897  0.0271
  0.0271  0.0003  0.0291  0.0291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.78314080
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.99400963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02071312
  PAW double counting   =     14376.39786270   -14409.48351534
  entropy T*S    EENTRO =        -0.01547873
  eigenvalues    EBANDS =     -2039.32274543
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.91171475 eV

  energy without entropy =     -313.89623603  energy(sigma->0) =     -313.90397539


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      0.9975: real time      1.0030
    SETDIJ:  cpu time      0.0172: real time      0.0173
     EDDAV:  cpu time     55.5940: real time     56.0434
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7744: real time      2.7913
    MIXING:  cpu time      0.1579: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time     59.5419: real time     60.0145

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.1986335E-02  (-0.6175839E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5768350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.957147      0.000000     -1.811691 electrons x Angstroem
 Tr[quadrupol]     -1663.258611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188019 eV
 added-field ion interaction         26.663167 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57861E+00    rms(broyden)= 0.57861E+00
  rms(prec ) = 0.69581E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9628
  2.9821  2.8119  2.8119  2.4838  1.8950  1.8950  2.1969  2.1969  1.8563  1.5678
  1.5678  1.4084  1.4084  1.0371  1.0371  0.7849  0.7849  0.8653  0.8653  0.6972
  0.6972  0.4288  0.4288  0.5897  0.5897  0.4300  0.4300  0.4360  0.3175  0.2557
  0.2557  0.0858  0.1466  0.0832  0.0513  0.0513  0.0348  0.0348  0.0105  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.78481167
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.96098390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02072926
  PAW double counting   =     14376.36965210   -14409.45525936
  entropy T*S    EENTRO =        -0.01552699
  eigenvalues    EBANDS =     -2039.35944162
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.91370109 eV

  energy without entropy =     -313.89817410  energy(sigma->0) =     -313.90593759


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      0.9913: real time      0.9969
    SETDIJ:  cpu time      0.0174: real time      0.0174
     EDDAV:  cpu time     57.3554: real time     57.8305
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7214: real time      2.7394
    MIXING:  cpu time      0.1525: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time     61.2387: real time     61.7386

 eigenvalue-minimisations  :  2436
 total energy-change (2. order) : 0.1895620E+00  (-0.1984976E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5853404 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.940086      0.000000     -1.779398 electrons x Angstroem
 Tr[quadrupol]     -1663.117480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181376 eV
 added-field ion interaction         26.187901 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51731E+00    rms(broyden)= 0.51731E+00
  rms(prec ) = 0.62055E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9513
  3.0055  2.7915  2.7915  2.5257  1.6605  1.6605  2.0466  2.0466  1.6525  1.6525
  1.7758  1.7758  1.5026  1.1472  1.1472  0.8412  0.8412  0.8344  0.8344  0.8245
  0.6362  0.6362  0.1511  0.4841  0.4841  0.3010  0.3010  0.4779  0.4779  0.4132
  0.2520  0.2520  0.2738  0.1003  0.1464  0.0822  0.0822  0.0417  0.0417  0.0006
  0.0085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.31618872
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.45233199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02809951
  PAW double counting   =     14377.34452042   -14410.43397225
  entropy T*S    EENTRO =        -0.01414820
  eigenvalues    EBANDS =     -2039.21481307
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.72413910 eV

  energy without entropy =     -313.70999090  energy(sigma->0) =     -313.71706500


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      0.9935: real time      0.9990
    SETDIJ:  cpu time      0.0148: real time      0.0150
     EDDAV:  cpu time     53.9037: real time     54.3183
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.7530: real time      2.7705
    MIXING:  cpu time      0.1576: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time     57.8248: real time     58.2633

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.2419704E-01  (-0.1039226E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5855933 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.936509      0.000000     -1.772626 electrons x Angstroem
 Tr[quadrupol]     -1663.074060

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179998 eV
 added-field ion interaction         26.088235 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50881E+00    rms(broyden)= 0.50881E+00
  rms(prec ) = 0.61331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9842
  3.4883  2.8920  2.4616  2.4616  1.8916  1.8916  2.1166  2.1166  1.8038  1.8038
  1.8295  1.6963  1.2912  1.2912  1.1262  1.1262  0.4729  0.4729  0.8148  0.8148
  0.8094  0.8094  0.5244  0.5244  0.6378  0.6378  0.6038  0.6038  0.4507  0.4116
  0.3111  0.3111  0.2490  0.2490  0.0741  0.1301  0.0460  0.0460  0.0274  0.0135
  0.0022  0.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.21790156
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.24767662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02105648
  PAW double counting   =     14376.76392080   -14409.85077019
  entropy T*S    EENTRO =        -0.01466219
  eigenvalues    EBANDS =     -2039.34042375
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.74833614 eV

  energy without entropy =     -313.73367396  energy(sigma->0) =     -313.74100505


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      0.9929: real time      0.9988
    SETDIJ:  cpu time      0.0159: real time      0.0159
     EDDAV:  cpu time     57.1664: real time     57.6308
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7435: real time      2.7606
    MIXING:  cpu time      0.1643: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time     61.0837: real time     61.5719

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.4666118E-01  (-0.2947521E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5845850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.942961      0.000000     -1.784838 electrons x Angstroem
 Tr[quadrupol]     -1663.068823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182487 eV
 added-field ion interaction         26.267971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51789E+00    rms(broyden)= 0.51789E+00
  rms(prec ) = 0.62688E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0059
  3.8119  2.2415  2.2415  2.7666  2.6752  2.6752  2.1205  2.1205  1.9356  1.9356
  1.8272  1.6563  1.3304  1.3304  1.0477  1.0477  0.7958  0.7958  0.5705  0.5705
  0.8126  0.8126  0.4416  0.4416  0.6505  0.6505  0.5028  0.5028  0.5463  0.5463
  0.4276  0.2920  0.2920  0.2361  0.2361  0.0747  0.1312  0.0250  0.0561  0.0341
  0.0341  0.0116  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.39514887
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139007.30759075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.00963717
  PAW double counting   =     14376.11811624   -14409.20312140
  entropy T*S    EENTRO =        -0.01554065
  eigenvalues    EBANDS =     -2040.49396456
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.79499732 eV

  energy without entropy =     -313.77945667  energy(sigma->0) =     -313.78722699


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      0.9923: real time      0.9979
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time     57.9395: real time     58.3946
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7659: real time      2.7842
    MIXING:  cpu time      0.1674: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time     61.8788: real time     62.3589

 eigenvalue-minimisations  :  2444
 total energy-change (2. order) :-0.3552567E-01  (-0.1332767E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5820341 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.952376      0.000000     -1.802660 electrons x Angstroem
 Tr[quadrupol]     -1663.161992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186149 eV
 added-field ion interaction         26.530256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51642E+00    rms(broyden)= 0.51642E+00
  rms(prec ) = 0.62906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0301
  3.8840  2.7998  2.7998  2.7476  2.6388  2.6388  2.1170  2.1170  1.9161  1.9161
  1.8308  1.6637  1.3398  1.3398  0.8915  0.8915  1.0156  1.0156  0.8454  0.8454
  0.7618  0.7618  0.3337  0.3337  0.6395  0.6395  0.5335  0.5335  0.5537  0.5537
  0.4311  0.4311  0.4291  0.0847  0.2715  0.2715  0.1517  0.1517  0.0002  0.0206
  0.0206  0.0285  0.0285  0.1047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.65377131
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139007.84166712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.01088443
  PAW double counting   =     14375.77982603   -14408.86340126
  entropy T*S    EENTRO =        -0.01545376
  eigenvalues    EBANDS =     -2040.25680038
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.83052299 eV

  energy without entropy =     -313.81506922  energy(sigma->0) =     -313.82279611


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      0.9928: real time      0.9992
    SETDIJ:  cpu time      0.0137: real time      0.0137
     EDDAV:  cpu time     49.8398: real time     50.2454
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7491: real time      2.7665
    MIXING:  cpu time      0.1593: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time     53.7555: real time     54.1859

 eigenvalue-minimisations  :  2060
 total energy-change (2. order) : 0.1157020E-01  (-0.2207727E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5823384 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.949335      0.000000     -1.796904 electrons x Angstroem
 Tr[quadrupol]     -1663.145016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184963 eV
 added-field ion interaction         26.445547 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51464E+00    rms(broyden)= 0.51464E+00
  rms(prec ) = 0.62691E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9457
  2.8817  2.8817  2.6007  2.6007  2.0941  2.0941  1.9807  1.6720  1.6720  1.3375
  1.3375  1.5351  1.3364  1.3364  0.9430  0.9430  0.6951  0.6951  0.1052  0.1052
  0.0333  0.0333  0.0010  0.0051  0.3215  0.3215  0.0636  0.1303  0.2399  0.2399
  0.5879  0.5879  0.7132  0.7132  0.6414  0.6414  0.3266  0.4729  0.4729  0.4332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.57024882
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139007.98232459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.01306790
  PAW double counting   =     14375.93403252   -14409.01810086
  entropy T*S    EENTRO =        -0.01554968
  eigenvalues    EBANDS =     -2040.02264465
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.81895278 eV

  energy without entropy =     -313.80340310  energy(sigma->0) =     -313.81117794


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      0.9955: real time      1.0013
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time     57.0528: real time     57.5139
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.7350: real time      2.7642
    MIXING:  cpu time      0.1520: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time     60.9498: real time     61.4468

 eigenvalue-minimisations  :  2444
 total energy-change (2. order) :-0.3022178E-01  (-0.1305224E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5806320 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.948105      0.000000     -1.794575 electrons x Angstroem
 Tr[quadrupol]     -1663.195187

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.184483 eV
 added-field ion interaction         26.411265 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51688E+00    rms(broyden)= 0.51688E+00
  rms(prec ) = 0.63011E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9491
  2.6696  2.6696  2.7717  2.7717  2.0856  2.0856  2.0847  1.4741  1.4741  1.6271
  1.6271  1.5542  1.4608  1.4608  0.9604  0.9604  0.5574  0.5574  0.8086  0.8086
  0.3968  0.3968  0.1224  0.1224  0.0258  0.0201  0.0201  0.0017  0.0481  0.2265
  0.2265  0.1059  0.6657  0.6657  0.6736  0.5784  0.5784  0.3457  0.3457  0.4163
  0.4605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.53644619
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139009.28730353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02215610
  PAW double counting   =     14375.88895631   -14408.97223634
  entropy T*S    EENTRO =        -0.01528618
  eigenvalues    EBANDS =     -2038.72422488
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.84917456 eV

  energy without entropy =     -313.83388838  energy(sigma->0) =     -313.84153147


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      0.9950: real time      1.0025
    SETDIJ:  cpu time      0.0146: real time      0.0146
     EDDAV:  cpu time     53.6560: real time     54.0843
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7375: real time      2.7546
    MIXING:  cpu time      0.1586: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time     57.5626: real time     58.0163

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.7764425E-01  (-0.1542507E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5714226 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.950620      0.000000     -1.799336 electrons x Angstroem
 Tr[quadrupol]     -1663.222641

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185464 eV
 added-field ion interaction         26.481344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58206E+00    rms(broyden)= 0.58206E+00
  rms(prec ) = 0.71092E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9415
  2.4503  2.4503  2.7709  2.7709  2.2693  2.0766  2.0766  1.4814  1.4814  1.7284
  1.7284  1.4803  1.4803  1.5642  0.9361  0.9361  0.6443  0.6443  0.8146  0.8146
  0.3949  0.3949  0.6773  0.6773  0.0862  0.0862  0.0425  0.0397  0.0397  0.0001
  0.0177  0.2465  0.2465  0.0951  0.6744  0.4705  0.4705  0.5662  0.5662  0.3440
  0.3440  0.4613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.60554515
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139009.62894958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.01942207
  PAW double counting   =     14375.82454009   -14408.90719106
  entropy T*S    EENTRO =        -0.01725704
  eigenvalues    EBANDS =     -2038.52524622
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.92681882 eV

  energy without entropy =     -313.90956178  energy(sigma->0) =     -313.91819030


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      0.9961: real time      1.0014
    SETDIJ:  cpu time      0.0147: real time      0.0147
     EDDAV:  cpu time     56.0335: real time     56.4928
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7636: real time      2.7804
    MIXING:  cpu time      0.1603: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time     59.9690: real time     60.4513

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.4238288E-02  (-0.2796392E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5699487 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.950399      0.000000     -1.798917 electrons x Angstroem
 Tr[quadrupol]     -1663.239922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185377 eV
 added-field ion interaction         26.475169 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58558E+00    rms(broyden)= 0.58558E+00
  rms(prec ) = 0.71705E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9519
  2.9260  2.9260  2.5023  2.5023  2.1773  2.0220  2.0220  1.5615  1.5615  1.7392
  1.7392  1.4803  1.4803  1.5178  0.9188  0.9188  0.4929  0.4929  0.8573  0.8573
  0.8223  0.8223  0.1598  0.1598  0.0946  0.6587  0.6587  0.0371  0.0371  0.0001
  0.0080  0.0805  0.1961  0.1961  0.7052  0.4807  0.4807  0.3444  0.3444  0.3438
  0.5721  0.5721  0.4615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.59945616
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139010.05023992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02162256
  PAW double counting   =     14375.86287894   -14408.94561308
  entropy T*S    EENTRO =        -0.01754884
  eigenvalues    EBANDS =     -2038.10393069
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.93105710 eV

  energy without entropy =     -313.91350827  energy(sigma->0) =     -313.92228269


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      0.9969: real time      1.0027
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time     49.5200: real time     49.9019
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7505: real time      2.7676
    MIXING:  cpu time      0.1657: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time     53.4482: real time     53.8541

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.5316452E-02  (-0.4512911E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5687298 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.951828      0.000000     -1.801621 electrons x Angstroem
 Tr[quadrupol]     -1663.241568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185935 eV
 added-field ion interaction         26.514975 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59696E+00    rms(broyden)= 0.59696E+00
  rms(prec ) = 0.73086E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9800
  4.1696  2.2931  2.2931  2.5492  2.2076  2.0198  2.0198  1.9003  1.9003  1.5634
  1.5634  1.6432  1.6432  1.5486  1.0564  1.0564  0.9699  0.9699  0.5724  0.5724
  0.1377  0.1377  0.8200  0.8200  0.0494  0.0494  0.0009  0.0091  0.0416  0.1598
  0.1598  0.6136  0.6136  0.4740  0.4740  0.6551  0.6191  0.5532  0.5532  0.2348
  0.3249  0.3249  0.3553  0.4284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.63870385
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139009.85031970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02022253
  PAW double counting   =     14375.69252250   -14408.77494520
  entropy T*S    EENTRO =        -0.01788825
  eigenvalues    EBANDS =     -2038.34698705
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.93637356 eV

  energy without entropy =     -313.91848530  energy(sigma->0) =     -313.92742943


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time      0.9949: real time      1.0007
    SETDIJ:  cpu time      0.0194: real time      0.0195
     EDDAV:  cpu time     52.5769: real time     53.0367
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7573: real time      2.7748
    MIXING:  cpu time      0.1593: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time     56.5087: real time     56.9932

 eigenvalue-minimisations  :  2180
 total energy-change (2. order) : 0.9404105E-02  (-0.5452280E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5706052 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.959805      0.000000     -1.816721 electrons x Angstroem
 Tr[quadrupol]     -1663.301928

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189065 eV
 added-field ion interaction         26.737200 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57487E+00    rms(broyden)= 0.57487E+00
  rms(prec ) = 0.70408E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9576
  4.4912  3.0772  1.7769  1.7769  1.9489  1.9489  1.9596  1.9596  1.7419  1.7419
  1.6927  1.1998  1.1998  0.6236  0.6236  0.9902  0.9902  0.8173  0.8173  0.1751
  0.6992  0.6992  0.6040  0.6040  0.6953  0.4148  0.4148  0.0853  0.0853  0.0292
  0.0292  0.0007  0.0240  0.2212  0.2212  0.1665  0.5331  0.5331  0.3454  0.3454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.85779987
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139009.70616632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.01966201
  PAW double counting   =     14375.61633226   -14408.69843570
  entropy T*S    EENTRO =        -0.01714111
  eigenvalues    EBANDS =     -2038.70133823
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.92696945 eV

  energy without entropy =     -313.90982834  energy(sigma->0) =     -313.91839890


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time      0.9947: real time      1.0005
    SETDIJ:  cpu time      0.0212: real time      0.0213
     EDDAV:  cpu time     56.7422: real time     57.1958
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7333: real time      2.7507
    MIXING:  cpu time      0.1541: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time     60.6465: real time     61.1240

 eigenvalue-minimisations  :  2428
 total energy-change (2. order) : 0.4148476E-01  (-0.3716204E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5752894 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.939841      0.000000     -1.778933 electrons x Angstroem
 Tr[quadrupol]     -1663.295794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181281 eV
 added-field ion interaction         26.181066 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48662E+00    rms(broyden)= 0.48661E+00
  rms(prec ) = 0.60882E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9662
  4.5719  3.2212  2.0881  2.0881  1.6699  1.6699  1.7561  1.7561  1.8743  1.6488
  1.6488  1.5449  1.5449  1.0482  1.0482  0.3817  0.5672  0.5672  0.8433  0.8433
  0.8353  0.5313  0.5313  0.6265  0.6265  0.5871  0.5871  0.5778  0.4475  0.4475
  0.3208  0.3208  0.2182  0.2182  0.1338  0.1338  0.0351  0.0351  0.0137  0.0019
  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.30944838
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139012.68922512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.03995660
  PAW double counting   =     14375.06353046   -14408.14306447
  entropy T*S    EENTRO =        -0.01492008
  eigenvalues    EBANDS =     -2035.15352821
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.88548469 eV

  energy without entropy =     -313.87056461  energy(sigma->0) =     -313.87802465


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time      0.9964: real time      1.0019
    SETDIJ:  cpu time      0.0196: real time      0.0196
     EDDAV:  cpu time     50.8357: real time     51.2728
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7718: real time      2.7886
    MIXING:  cpu time      0.1593: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time     54.7838: real time     55.2440

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.2485107E-01  (-0.1124173E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5723179 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.945364      0.000000     -1.789387 electrons x Angstroem
 Tr[quadrupol]     -1663.284574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183418 eV
 added-field ion interaction         26.334918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52922E+00    rms(broyden)= 0.52922E+00
  rms(prec ) = 0.65532E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9609
  4.5281  3.1773  1.8279  1.8279  2.1147  2.1147  1.7623  1.7623  1.8768  1.3856
  1.3856  1.6091  1.0759  1.0759  0.9342  0.9342  1.1265  1.1265  0.6244  0.6244
  0.7798  0.7798  0.6405  0.6405  0.2041  0.5805  0.5805  0.5198  0.5198  0.4335
  0.4335  0.2345  0.2345  0.1394  0.1394  0.0754  0.0754  0.0656  0.0273  0.0273
  0.0008  0.3306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.46116355
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139011.70194635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.03604109
  PAW double counting   =     14375.23632201   -14408.31609490
  entropy T*S    EENTRO =        -0.01601986
  eigenvalues    EBANDS =     -2036.31211906
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.91033576 eV

  energy without entropy =     -313.89431589  energy(sigma->0) =     -313.90232583


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time      1.0006: real time      1.0063
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time     55.4887: real time     55.9270
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.7513: real time      2.7683
    MIXING:  cpu time      0.1569: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time     59.4178: real time     59.8798

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.6339612E-01  (-0.2116866E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5582009 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.951833      0.000000     -1.801632 electrons x Angstroem
 Tr[quadrupol]     -1663.241688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185937 eV
 added-field ion interaction         26.515124 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66563E+00    rms(broyden)= 0.66563E+00
  rms(prec ) = 0.82114E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9644
  4.6325  3.0954  2.0240  2.0240  2.0749  2.0749  1.7756  1.7756  1.8720  1.6389
  1.2177  1.2177  1.2118  1.2118  1.2570  1.0169  1.0169  0.4188  0.4188  0.2506
  0.9514  0.6677  0.6677  0.7944  0.7944  0.6395  0.6395  0.5531  0.5531  0.4727
  0.4727  0.4640  0.4640  0.2574  0.2574  0.2115  0.1521  0.0832  0.0477  0.0477
  0.0256  0.0256  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.63885159
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139010.01639124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02741660
  PAW double counting   =     14374.78822644   -14407.86709333
  entropy T*S    EENTRO =        -0.01894634
  eigenvalues    EBANDS =     -2038.22811338
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.97373188 eV

  energy without entropy =     -313.95478554  energy(sigma->0) =     -313.96425871


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time      0.9996: real time      1.0052
    SETDIJ:  cpu time      0.0169: real time      0.0170
     EDDAV:  cpu time     52.1458: real time     52.6121
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.7694: real time      2.7857
    MIXING:  cpu time      0.1671: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time     56.1008: real time     56.5899

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) : 0.2909340E-02  (-0.2389043E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5604903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.960220      0.000000     -1.817506 electrons x Angstroem
 Tr[quadrupol]     -1663.251801

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189228 eV
 added-field ion interaction         26.748747 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66119E+00    rms(broyden)= 0.66119E+00
  rms(prec ) = 0.81193E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9778
  4.1873  3.3133  1.4472  2.0365  2.0365  2.0734  2.0734  1.9541  1.7986  1.7986
  1.4909  1.4909  1.3007  1.3007  1.1606  1.1606  1.2118  0.9133  0.9133  0.8055
  0.8055  0.8029  0.2346  0.2346  0.6464  0.6464  0.6116  0.6116  0.5651  0.5651
  0.4600  0.4600  0.4554  0.4554  0.2244  0.2244  0.2466  0.1181  0.0581  0.0581
  0.0349  0.0178  0.0178  0.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.86918293
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.83948428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02325412
  PAW double counting   =     14374.69740952   -14407.77663546
  entropy T*S    EENTRO =        -0.01894288
  eigenvalues    EBANDS =     -2039.62792425
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.97082254 eV

  energy without entropy =     -313.95187966  energy(sigma->0) =     -313.96135110


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time      0.9988: real time      1.0068
    SETDIJ:  cpu time      0.0239: real time      0.0242
     EDDAV:  cpu time     56.1165: real time     56.6385
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7383: real time      2.7587
    MIXING:  cpu time      0.1598: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time     60.0381: real time     60.5898

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.2535501E-01  (-0.5747047E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5530455 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.964040      0.000000     -1.824738 electrons x Angstroem
 Tr[quadrupol]     -1663.252460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190737 eV
 added-field ion interaction         26.855188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72864E+00    rms(broyden)= 0.72864E+00
  rms(prec ) = 0.89396E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9716
  4.5127  2.3611  2.3611  2.2729  2.1783  1.9626  1.9626  1.5447  1.5447  1.5062
  1.5062  1.2245  1.2245  0.9348  0.9348  1.0581  1.0581  0.5134  0.5134  0.7776
  0.7776  0.1760  0.8122  0.7492  0.5853  0.5853  0.0366  0.0366  0.0032  0.0032
  0.0600  0.0321  0.1622  0.4403  0.4403  0.5211  0.3877  0.3877  0.4382  0.2781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.97411488
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.27619737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.01976895
  PAW double counting   =     14374.67650877   -14407.75566294
  entropy T*S    EENTRO =        -0.01808859
  eigenvalues    EBANDS =     -2040.31893902
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.99617755 eV

  energy without entropy =     -313.97808896  energy(sigma->0) =     -313.98713326


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time      0.9974: real time      1.0041
    SETDIJ:  cpu time      0.0292: real time      0.0293
     EDDAV:  cpu time     54.8040: real time     55.2708
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      2.7534: real time      2.7704
    MIXING:  cpu time      0.1549: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time     58.7414: real time     59.2328

 eigenvalue-minimisations  :  2324
 total energy-change (2. order) : 0.1431336E+00  (-0.3549101E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5771262 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.949860      0.000000     -1.797897 electrons x Angstroem
 Tr[quadrupol]     -1663.376503

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185167 eV
 added-field ion interaction         26.460168 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46662E+00    rms(broyden)= 0.46662E+00
  rms(prec ) = 0.58547E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9505
  4.5745  2.1391  2.1391  2.2732  2.2732  1.8602  1.8602  1.5514  1.5514  1.4641
  1.4641  1.2676  1.2676  0.7269  0.7269  1.1565  1.0408  1.0408  0.7469  0.7469
  0.7921  0.7921  0.2748  0.7891  0.6010  0.6010  0.5050  0.5050  0.4486  0.4486
  0.3368  0.2786  0.2786  0.1436  0.1436  0.0623  0.0339  0.0339  0.0229  0.0052
  0.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.58466538
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139012.65106376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.04135298
  PAW double counting   =     14375.46119363   -14408.54065622
  entropy T*S    EENTRO =        -0.01465580
  eigenvalues    EBANDS =     -2035.43619792
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.85304395 eV

  energy without entropy =     -313.83838815  energy(sigma->0) =     -313.84571605


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time      0.9999: real time      1.0087
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time     49.9723: real time     50.3962
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7440: real time      2.7643
    MIXING:  cpu time      0.1555: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time     53.8863: real time     54.3408

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.5449677E-01  (-0.1205802E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5712144 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.958760      0.000000     -1.814744 electrons x Angstroem
 Tr[quadrupol]     -1663.389130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188653 eV
 added-field ion interaction         26.708102 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50798E+00    rms(broyden)= 0.50798E+00
  rms(prec ) = 0.63627E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9567
  4.5726  2.0976  2.0976  2.3338  2.0551  2.0551  2.1116  1.5775  1.5775  1.4699
  1.4699  0.8355  0.8355  1.1847  1.1847  1.1550  1.0451  1.0451  0.8537  0.8537
  0.2400  0.7673  0.7673  0.7928  0.6338  0.6338  0.3531  0.3531  0.0378  0.0378
  0.0010  0.0050  0.0277  0.0586  0.2167  0.3105  0.3105  0.4657  0.4657  0.4175
  0.4175  0.4547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.82911332
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139011.78859780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.03877858
  PAW double counting   =     14374.87151242   -14407.94991173
  entropy T*S    EENTRO =        -0.01615224
  eigenvalues    EBANDS =     -2036.59460102
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.90754072 eV

  energy without entropy =     -313.89138848  energy(sigma->0) =     -313.89946460


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time      1.0022: real time      1.0091
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time     53.3402: real time     53.7882
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7640: real time      2.7842
    MIXING:  cpu time      0.1589: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time     57.2772: real time     57.7534

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.4755029E-02  (-0.5923571E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5717328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.957592      0.000000     -1.812533 electrons x Angstroem
 Tr[quadrupol]     -1663.370490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188194 eV
 added-field ion interaction         26.675564 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50069E+00    rms(broyden)= 0.50069E+00
  rms(prec ) = 0.62862E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9734
  4.6232  2.3401  2.0797  2.0797  2.1138  2.0572  2.0572  1.6173  1.6173  1.4851
  1.4851  1.2909  1.2909  1.0735  1.0735  1.1655  1.0371  1.0371  0.8407  0.8407
  0.2342  0.4602  0.4602  0.8148  0.8148  0.0347  0.0347  0.0007  0.0068  0.0560
  0.0307  0.7264  0.7264  0.6139  0.6139  0.1953  0.4674  0.4674  0.2938  0.3647
  0.3647  0.3854  0.4843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.79703471
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139011.66017717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.03698520
  PAW double counting   =     14374.16854046   -14407.24649866
  entropy T*S    EENTRO =        -0.01609676
  eigenvalues    EBANDS =     -2036.68489125
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.90278569 eV

  energy without entropy =     -313.88668894  energy(sigma->0) =     -313.89473732


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time      1.0026: real time      1.0084
    SETDIJ:  cpu time      0.0155: real time      0.0156
     EDDAV:  cpu time     55.7719: real time     56.2333
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7524: real time      2.7720
    MIXING:  cpu time      0.1612: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time     59.7045: real time     60.1926

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.3674829E-03  (-0.5467114E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5713318 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.959645      0.000000     -1.816418 electrons x Angstroem
 Tr[quadrupol]     -1663.369197

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189002 eV
 added-field ion interaction         26.732748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50321E+00    rms(broyden)= 0.50321E+00
  rms(prec ) = 0.63155E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9885
  4.2617  2.5091  2.1895  2.1195  2.1195  1.9860  1.9860  1.8058  1.8058  1.6278
  1.6278  1.3266  1.3266  1.3660  1.3660  0.9264  0.9264  0.9816  0.9816  0.2022
  0.8136  0.8136  0.8670  0.8670  0.4186  0.4186  0.0374  0.0374  0.0001  0.0043
  0.0553  0.0264  0.7584  0.6304  0.6304  0.4858  0.4858  0.2150  0.4935  0.4935
  0.2980  0.3453  0.4272  0.4272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.85341019
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139011.47630578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.03796312
  PAW double counting   =     14374.16568562   -14407.24413490
  entropy T*S    EENTRO =        -0.01614722
  eigenvalues    EBANDS =     -2036.92594196
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.90315318 eV

  energy without entropy =     -313.88700596  energy(sigma->0) =     -313.89507957


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time      1.0024: real time      1.0079
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time     54.9724: real time     55.4156
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7644: real time      2.7848
    MIXING:  cpu time      0.1580: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time     58.9121: real time     59.3821

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.1700072E-01  (-0.1984622E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5685478 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.961504      0.000000     -1.819937 electrons x Angstroem
 Tr[quadrupol]     -1663.384934

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189735 eV
 added-field ion interaction         26.784524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51748E+00    rms(broyden)= 0.51748E+00
  rms(prec ) = 0.65038E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9415
  4.3913  2.0084  2.0084  2.1870  2.0493  2.0493  1.8081  1.8081  1.5892  1.5892
  1.3835  1.3835  0.9478  0.9478  1.1759  0.9311  0.9311  0.8402  0.7540  0.7540
  0.5252  0.5252  0.1361  0.6780  0.6075  0.6075  0.2537  0.2537  0.4133  0.4133
  0.3055  0.3055  0.0118  0.0022  0.0194  0.0392  0.1337  0.3618  0.2800  0.2503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.90445348
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139011.63567088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.03945052
  PAW double counting   =     14374.14608288   -14407.22463041
  entropy T*S    EENTRO =        -0.01640934
  eigenvalues    EBANDS =     -2036.83574791
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.92015390 eV

  energy without entropy =     -313.90374455  energy(sigma->0) =     -313.91194923


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time      0.9953: real time      1.0008
    SETDIJ:  cpu time      0.0155: real time      0.0155
     EDDAV:  cpu time     54.0348: real time     54.5085
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7227: real time      2.7400
    MIXING:  cpu time      0.1506: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time     57.9197: real time     58.4171

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.1538027E+00  (-0.7070071E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5794472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.973510      0.000000     -1.842662 electrons x Angstroem
 Tr[quadrupol]     -1663.479787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194503 eV
 added-field ion interaction         27.118985 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44160E+00    rms(broyden)= 0.44160E+00
  rms(prec ) = 0.55249E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9503
  4.3957  2.0198  2.0198  2.2569  1.5330  1.5330  1.9598  1.9598  1.7535  1.7535
  1.7676  1.7676  1.2230  1.2230  0.9270  0.9270  1.0807  0.3823  0.3823  0.1358
  0.5663  0.5663  0.7341  0.7341  0.0036  0.0008  0.0135  0.0962  0.0962  0.4407
  0.4407  0.7373  0.4528  0.4528  0.5860  0.5260  0.5260  0.1167  0.2589  0.2589
  0.3529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.23414702
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139010.83648327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.04098311
  PAW double counting   =     14374.61464584   -14407.69560287
  entropy T*S    EENTRO =        -0.01352541
  eigenvalues    EBANDS =     -2037.81283340
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.76635122 eV

  energy without entropy =     -313.75282581  energy(sigma->0) =     -313.75958851


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time      0.9940: real time      1.0032
    SETDIJ:  cpu time      0.0198: real time      0.0198
     EDDAV:  cpu time     54.4047: real time     54.8490
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      2.7543: real time      2.7736
    MIXING:  cpu time      0.1519: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time     58.3267: real time     58.8002

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.3127702E-02  (-0.7889011E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5791512 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.973575      0.000000     -1.842784 electrons x Angstroem
 Tr[quadrupol]     -1663.482129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194528 eV
 added-field ion interaction         27.120780 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44090E+00    rms(broyden)= 0.44090E+00
  rms(prec ) = 0.55195E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9316
  4.2989  2.0148  2.0148  2.2685  2.0871  1.7531  1.7531  1.8312  1.8204  1.8204
  1.5220  1.5220  1.1998  1.1998  0.9416  0.9416  1.0756  0.4563  0.4563  0.5651
  0.5651  0.7358  0.7358  0.1543  0.7288  0.4495  0.4495  0.5860  0.5223  0.5223
  0.4352  0.4352  0.0486  0.0486  0.0161  0.0008  0.0182  0.1426  0.1426  0.2373
  0.2547  0.3548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.23591559
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139010.87769039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.04087569
  PAW double counting   =     14374.59532178   -14407.67611087
  entropy T*S    EENTRO =        -0.01356160
  eigenvalues    EBANDS =     -2037.77654688
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.76947892 eV

  energy without entropy =     -313.75591731  energy(sigma->0) =     -313.76269812


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time      0.9968: real time      1.0023
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time     57.0502: real time     57.5732
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.7317: real time      2.7535
    MIXING:  cpu time      0.1688: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time     60.9666: real time     61.5180

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.3281524E-02  (-0.7980481E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5792906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.975329      0.000000     -1.846105 electrons x Angstroem
 Tr[quadrupol]     -1663.493047

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195230 eV
 added-field ion interaction         27.169653 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44127E+00    rms(broyden)= 0.44127E+00
  rms(prec ) = 0.55213E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9534
  4.3239  2.1225  2.1225  2.2531  1.9956  1.9956  1.7881  1.7881  1.7959  1.7959
  1.4946  1.4946  0.9684  0.9684  1.2413  1.2413  0.9279  0.9279  1.0125  0.5190
  0.5190  0.7364  0.7364  0.1384  0.7591  0.3530  0.3530  0.0638  0.0638  0.0014
  0.0029  0.0146  0.5556  0.5556  0.4523  0.4523  0.5914  0.2016  0.2016  0.2347
  0.4093  0.4093  0.4145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.28408753
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139010.76170980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.04039894
  PAW double counting   =     14374.49498363   -14407.57569146
  entropy T*S    EENTRO =        -0.01354788
  eigenvalues    EBANDS =     -2037.93703612
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.76619739 eV

  energy without entropy =     -313.75264951  energy(sigma->0) =     -313.75942345


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time      0.9977: real time      1.0050
    SETDIJ:  cpu time      0.0147: real time      0.0148
     EDDAV:  cpu time     53.6426: real time     54.0797
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7491: real time      2.7664
    MIXING:  cpu time      0.1701: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time     57.5750: real time     58.0376

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.3914029E-02  (-0.5964344E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5790871 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.976920      0.000000     -1.849116 electrons x Angstroem
 Tr[quadrupol]     -1663.510274

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195867 eV
 added-field ion interaction         27.213961 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44159E+00    rms(broyden)= 0.44159E+00
  rms(prec ) = 0.55251E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9764
  4.3598  2.3221  2.3221  2.3240  2.0619  1.8742  1.8742  1.8765  1.8765  1.5765
  1.5765  1.3289  1.3289  1.5074  1.3175  1.3175  0.8398  0.8398  0.8803  0.7834
  0.7834  0.1251  0.6127  0.6127  0.5206  0.5206  0.4334  0.4334  0.7534  0.0723
  0.0723  0.0015  0.0142  0.0142  0.5839  0.5155  0.5155  0.1382  0.2318  0.3092
  0.3092  0.4519  0.3741  0.3741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.32775811
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139010.81188531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.04073420
  PAW double counting   =     14374.43390363   -14407.51458923
  entropy T*S    EENTRO =        -0.01357806
  eigenvalues    EBANDS =     -2037.93477252
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.77011142 eV

  energy without entropy =     -313.75653336  energy(sigma->0) =     -313.76332239


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time      0.9971: real time      1.0026
    SETDIJ:  cpu time      0.0182: real time      0.0183
     EDDAV:  cpu time     50.3754: real time     50.8134
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7289: real time      2.7513
    MIXING:  cpu time      0.1569: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time     54.2774: real time     54.7442

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.3620565E-02  (-0.9329186E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5790112 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.977534      0.000000     -1.850278 electrons x Angstroem
 Tr[quadrupol]     -1663.515589

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196114 eV
 added-field ion interaction         27.231068 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44207E+00    rms(broyden)= 0.44207E+00
  rms(prec ) = 0.55306E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9261
  3.9525  2.0596  2.0596  1.7518  1.7518  1.9047  1.9047  1.5069  1.5069  1.6266
  1.6266  1.3248  1.3248  1.1398  1.0174  1.0174  0.8819  0.8819  0.6300  0.6300
  0.6909  0.6909  0.4961  0.4961  0.2501  0.2501  0.6820  0.0780  0.0780  0.0001
  0.0177  0.0870  0.4990  0.4990  0.1805  0.3032  0.3032  0.3639  0.2889  0.2889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.34461891
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139010.81468068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.04047275
  PAW double counting   =     14374.36471524   -14407.44525964
  entropy T*S    EENTRO =        -0.01361824
  eigenvalues    EBANDS =     -2037.95229808
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.77373199 eV

  energy without entropy =     -313.76011375  energy(sigma->0) =     -313.76692287


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time      0.9981: real time      1.0037
    SETDIJ:  cpu time      0.0179: real time      0.0179
     EDDAV:  cpu time     58.3258: real time     58.7953
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.7826: real time      2.7999
    MIXING:  cpu time      0.1470: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time     62.2725: real time     62.7659

 eigenvalue-minimisations  :  2524
 total energy-change (2. order) :-0.1700760E+01  (-0.2472965E+00)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5132508 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.010732      0.000000     -1.913116 electrons x Angstroem
 Tr[quadrupol]     -1663.680128

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209661 eV
 added-field ion interaction         28.155874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18274E+01    rms(broyden)= 0.18274E+01
  rms(prec ) = 0.21926E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9024
  3.9393  2.0092  2.0092  1.7640  1.7640  1.9462  1.9462  1.5008  1.5008  1.6217
  1.6217  1.2884  1.2884  1.1824  1.0289  1.0289  0.8930  0.8930  0.6036  0.6036
  0.6931  0.6931  0.5097  0.5097  0.6920  0.2409  0.2409  0.0819  0.0819  0.0009
  0.0009  0.0179  0.0889  0.4952  0.4952  0.1791  0.3634  0.3065  0.3065  0.2847
  0.2847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.25587742
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139010.65841942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96675211
  PAW double counting   =     14360.84127534   -14393.89200922
  entropy T*S    EENTRO =        -0.00945287
  eigenvalues    EBANDS =     -2040.68083310
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.47449196 eV

  energy without entropy =     -315.46503909  energy(sigma->0) =     -315.46976553


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time      0.9990: real time      1.0047
    SETDIJ:  cpu time      0.0161: real time      0.0161
     EDDAV:  cpu time     52.8856: real time     53.2997
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      2.7487: real time      2.7671
    MIXING:  cpu time      0.1595: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time     56.8098: real time     57.2487

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.1065988E-02  (-0.1672387E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5147777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012936      0.000000     -1.917287 electrons x Angstroem
 Tr[quadrupol]     -1663.704750

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.210576 eV
 added-field ion interaction         28.217262 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18121E+01    rms(broyden)= 0.18121E+01
  rms(prec ) = 0.21760E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8880
  3.9433  1.9010  1.9010  1.9611  1.9611  1.9752  1.9752  1.4789  1.4789  1.5823
  1.5823  1.3208  1.3208  1.2250  1.0311  1.0311  0.8347  0.8347  0.6234  0.6234
  0.7318  0.7318  0.7163  0.4984  0.4984  0.2505  0.2505  0.5222  0.4789  0.0877
  0.0877  0.3751  0.2943  0.2943  0.2457  0.2457  0.2077  0.0143  0.0143  0.0004
  0.0923  0.0730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.31635027
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139010.77337214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96834558
  PAW double counting   =     14360.68433605   -14393.73519307
  entropy T*S    EENTRO =        -0.00985429
  eigenvalues    EBANDS =     -2040.62635614
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.47342598 eV

  energy without entropy =     -315.46357168  energy(sigma->0) =     -315.46849883


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time      0.9970: real time      1.0027
    SETDIJ:  cpu time      0.0193: real time      0.0196
     EDDAV:  cpu time     59.8943: real time     60.3750
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7681: real time      2.7869
    MIXING:  cpu time      0.1574: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time     63.8368: real time     64.3431

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.1966154E+00  (-0.2709906E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5129252 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016080      0.000000     -1.923238 electrons x Angstroem
 Tr[quadrupol]     -1663.792611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.211885 eV
 added-field ion interaction         28.304840 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19680E+01    rms(broyden)= 0.19680E+01
  rms(prec ) = 0.23441E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8742
  3.8854  2.0491  2.0491  1.8380  1.8380  1.9859  1.8208  1.4652  1.4652  1.5873
  1.5873  1.6033  1.3551  1.0907  1.0907  0.9426  0.8745  0.8745  0.6228  0.6228
  0.7158  0.6895  0.6895  0.3542  0.3542  0.4814  0.4814  0.1606  0.5277  0.4709
  0.0904  0.0904  0.3689  0.2924  0.2924  0.2600  0.2600  0.1325  0.1120  0.0748
  0.0001  0.0161  0.0274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.40261894
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139012.04479210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97434914
  PAW double counting   =     14361.01620777   -14394.06868631
  entropy T*S    EENTRO =        -0.00521222
  eigenvalues    EBANDS =     -2039.64684439
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.67004140 eV

  energy without entropy =     -315.66482918  energy(sigma->0) =     -315.66743529


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time      1.0000: real time      1.0056
    SETDIJ:  cpu time      0.0160: real time      0.0161
     EDDAV:  cpu time     53.6120: real time     54.0605
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7666: real time      2.7886
    MIXING:  cpu time      0.1626: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time     57.5579: real time     58.0351

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.1703199E+00  (-0.1768796E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5127906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016723      0.000000     -1.924455 electrons x Angstroem
 Tr[quadrupol]     -1663.800316

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.212153 eV
 added-field ion interaction         28.322755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18380E+01    rms(broyden)= 0.18380E+01
  rms(prec ) = 0.22026E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8725
  3.8398  1.7304  1.7304  2.0377  2.0377  1.6279  1.6279  1.7437  1.7437  1.6500
  1.6500  1.6229  1.3041  1.2197  1.2197  0.8098  0.8098  0.9598  0.9028  0.2867
  0.2867  0.5688  0.5688  0.6103  0.6103  0.6528  0.6528  0.4247  0.4247  0.4891
  0.4891  0.0757  0.0757  0.1389  0.1389  0.0000  0.0198  0.0198  0.0902  0.3749
  0.2875  0.2875  0.2733  0.2733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.42026586
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139011.91274077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98096160
  PAW double counting   =     14359.97496659   -14393.02738311
  entropy T*S    EENTRO =        -0.00930205
  eigenvalues    EBANDS =     -2039.62880737
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.49972149 eV

  energy without entropy =     -315.49041944  energy(sigma->0) =     -315.49507046


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time      0.9975: real time      1.0036
    SETDIJ:  cpu time      0.0170: real time      0.0171
     EDDAV:  cpu time     57.3140: real time     57.7794
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.7804: real time      2.8006
    MIXING:  cpu time      0.1532: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time     61.2638: real time     61.7569

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.1432386E-01  (-0.1554259E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5126992 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.015481      0.000000     -1.922104 electrons x Angstroem
 Tr[quadrupol]     -1663.786668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.211635 eV
 added-field ion interaction         28.288159 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18277E+01    rms(broyden)= 0.18277E+01
  rms(prec ) = 0.21917E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8502
  2.9041  2.3373  2.3373  1.9934  1.9454  1.9454  1.5722  1.5722  1.3417  1.3417
  1.5169  1.2189  0.9551  0.9551  0.9153  0.7262  0.7262  0.4584  0.4584  0.2162
  0.2162  0.7244  0.6593  0.6593  0.4571  0.4571  0.5560  0.5560  0.5283  0.3331
  0.3331  0.0005  0.0600  0.0600  0.1633  0.1633  0.0752  0.1301  0.2188  0.2188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.38618806
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139011.86133374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98081071
  PAW double counting   =     14359.85311229   -14392.90536570
  entropy T*S    EENTRO =        -0.00950822
  eigenvalues    EBANDS =     -2039.63161880
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.48539763 eV

  energy without entropy =     -315.47588941  energy(sigma->0) =     -315.48064352


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time      0.9964: real time      1.0035
    SETDIJ:  cpu time      0.0167: real time      0.0167
     EDDAV:  cpu time     55.2068: real time     55.6804
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7374: real time      2.7724
    MIXING:  cpu time      0.1522: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time     59.1102: real time     59.6266

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.3734426E+00  (-0.5020498E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5297963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.919598      0.000000     -1.740618 electrons x Angstroem
 Tr[quadrupol]     -1662.313736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173557 eV
 added-field ion interaction         25.617168 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15585E+01    rms(broyden)= 0.15585E+01
  rms(prec ) = 0.18730E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8538
  2.8968  2.3305  2.3305  2.0261  2.0261  1.7135  1.7135  1.5499  1.5499  1.3383
  1.3383  1.2160  1.0708  0.9540  0.9540  0.7428  0.7428  0.4783  0.4783  0.6586
  0.6586  0.1819  0.1819  0.6667  0.6667  0.6756  0.5296  0.5296  0.5243  0.4089
  0.4089  0.0016  0.0652  0.0652  0.0363  0.1915  0.1915  0.3401  0.2757  0.1769
  0.1211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.75327611
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139001.64510821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.95780670
  PAW double counting   =     14378.23601860   -14411.30335141
  entropy T*S    EENTRO =        -0.01406799
  eigenvalues    EBANDS =     -2046.79884654
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.11195498 eV

  energy without entropy =     -315.09788699  energy(sigma->0) =     -315.10492098


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time      0.9895: real time      0.9951
    SETDIJ:  cpu time      0.0150: real time      0.0150
     EDDAV:  cpu time     55.4496: real time     55.9282
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7553: real time      2.7822
    MIXING:  cpu time      0.1589: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time     59.3690: real time     59.8810

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.5294115E+00  (-0.1462372E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5297432 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.959211      0.000000     -1.815596 electrons x Angstroem
 Tr[quadrupol]     -1662.400430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188831 eV
 added-field ion interaction         26.720646 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20605E+01    rms(broyden)= 0.20605E+01
  rms(prec ) = 0.24271E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8752
  2.8460  2.4302  2.4302  2.0818  2.0818  1.6293  1.6293  1.7549  1.6809  1.3180
  1.3180  1.3331  1.0406  1.0406  1.0914  0.9884  0.9884  0.7353  0.7353  0.4636
  0.4636  0.2309  0.2309  0.7357  0.6625  0.6625  0.5034  0.5034  0.5205  0.4485
  0.3725  0.3725  0.0733  0.0733  0.0011  0.0258  0.3046  0.3046  0.1688  0.1688
  0.1341  0.1780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.84147965
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138999.34714272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.99986669
  PAW double counting   =     14390.73396262   -14423.82393881
  entropy T*S    EENTRO =        -0.00687359
  eigenvalues    EBANDS =     -2050.74103812
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.64136652 eV

  energy without entropy =     -315.63449293  energy(sigma->0) =     -315.63792972


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time      0.9843: real time      0.9901
    SETDIJ:  cpu time      0.0156: real time      0.0156
     EDDAV:  cpu time     54.9566: real time     55.4250
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7341: real time      2.7622
    MIXING:  cpu time      0.1603: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time     58.8516: real time     59.3550

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.5809499E+00  (-0.6066177E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5286963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.958056      0.000000     -1.813411 electrons x Angstroem
 Tr[quadrupol]     -1662.244947

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188376 eV
 added-field ion interaction         26.688479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13377E+01    rms(broyden)= 0.13377E+01
  rms(prec ) = 0.16148E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8837
  3.0293  2.5212  2.5212  2.0970  2.0970  1.7108  1.7108  1.6959  1.6959  1.3120
  1.3120  1.3526  1.3526  1.3352  0.9879  0.9879  1.0309  0.2114  0.2114  0.5985
  0.5985  0.4914  0.4914  0.7475  0.6489  0.6489  0.6156  0.6156  0.4479  0.4479
  0.4656  0.4656  0.3432  0.2331  0.2331  0.0580  0.0580  0.0001  0.0241  0.0971
  0.0971  0.2109  0.1872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.80976666
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138996.76009746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.02306342
  PAW double counting   =     14402.86768602   -14435.97537814
  entropy T*S    EENTRO =        -0.00770123
  eigenvalues    EBANDS =     -2052.72007365
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.06041662 eV

  energy without entropy =     -315.05271539  energy(sigma->0) =     -315.05656601


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time      0.9870: real time      0.9935
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time     53.7812: real time     54.2438
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7597: real time      2.7796
    MIXING:  cpu time      0.1588: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time     57.7076: real time     58.1977

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.1081818E+01  (-0.8132694E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5226459 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.970112      0.000000     -1.836231 electrons x Angstroem
 Tr[quadrupol]     -1662.431779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193147 eV
 added-field ion interaction         27.024333 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21293E+01    rms(broyden)= 0.21293E+01
  rms(prec ) = 0.25072E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8876
  3.1007  2.6109  2.6109  2.1388  2.1388  1.7636  1.7636  1.5945  1.5945  1.4302
  1.4302  1.2692  1.2692  1.2844  1.0428  1.0428  1.0439  0.5793  0.5793  0.3313
  0.3313  0.7615  0.5844  0.5844  0.6630  0.6630  0.1516  0.6135  0.6135  0.5704
  0.4508  0.4508  0.0299  0.0693  0.0693  0.0020  0.0253  0.1964  0.1964  0.1099
  0.2027  0.4106  0.3434  0.3434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.14084972
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139000.58616487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.06256327
  PAW double counting   =     14416.48056490   -14449.60524945
  entropy T*S    EENTRO =        -0.00141653
  eigenvalues    EBANDS =     -2050.33569955
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.14223474 eV

  energy without entropy =     -316.14081821  energy(sigma->0) =     -316.14152648


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time      0.9884: real time      0.9967
    SETDIJ:  cpu time      0.0167: real time      0.0167
     EDDAV:  cpu time     56.2763: real time     56.9145
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7382: real time      2.7588
    MIXING:  cpu time      0.1560: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time     60.1762: real time     60.8446

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.8224351E-02  (-0.8198672E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5214353 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.971752      0.000000     -1.839334 electrons x Angstroem
 Tr[quadrupol]     -1662.446216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193801 eV
 added-field ion interaction         27.070005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21198E+01    rms(broyden)= 0.21198E+01
  rms(prec ) = 0.24974E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8659
  3.1243  2.2497  2.2497  2.2861  2.2861  1.8978  1.6020  1.6020  1.3376  1.3376
  1.5604  0.4457  1.1569  1.1569  0.9257  0.9257  0.8930  0.5226  0.5226  0.3141
  0.3141  0.7066  0.5222  0.5222  0.5999  0.5999  0.5148  0.5148  0.0796  0.1017
  0.1017  0.0071  0.0143  0.0143  0.1174  0.2267  0.2267  0.2508  0.4015  0.4015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.18586816
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139000.75349447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.06799690
  PAW double counting   =     14418.16540148   -14451.29249603
  entropy T*S    EENTRO =        -0.00199112
  eigenvalues    EBANDS =     -2050.20761307
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.13401039 eV

  energy without entropy =     -316.13201927  energy(sigma->0) =     -316.13301483


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time      0.9894: real time      0.9965
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time     55.9828: real time     56.4672
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7468: real time      2.7640
    MIXING:  cpu time      0.1516: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time     59.8850: real time     60.3945

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.8143697E+00  (-0.4038481E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5223643 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.887356      0.000000     -1.679589 electrons x Angstroem
 Tr[quadrupol]     -1662.373456

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161600 eV
 added-field ion interaction         24.718992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12995E+01    rms(broyden)= 0.12995E+01
  rms(prec ) = 0.15774E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8662
  3.1797  2.2268  2.2268  2.2543  2.2543  1.8926  1.6361  1.6361  1.3866  1.3866
  1.1238  1.1238  1.2396  1.2396  0.9689  0.9689  0.3654  0.5619  0.5619  0.7877
  0.7877  0.4694  0.4694  0.5332  0.5332  0.5339  0.5339  0.4432  0.3605  0.3605
  0.3769  0.0371  0.1161  0.1161  0.0083  0.0119  0.0292  0.2499  0.2077  0.1573
  0.1573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.86705704
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139009.88355243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.07030303
  PAW double counting   =     14422.79279083   -14455.92741700
  entropy T*S    EENTRO =        -0.00712836
  eigenvalues    EBANDS =     -2037.93401156
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.31964068 eV

  energy without entropy =     -315.31251232  energy(sigma->0) =     -315.31607650


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time      0.9900: real time      0.9955
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time     53.6631: real time     54.0978
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7102: real time      2.7269
    MIXING:  cpu time      0.1579: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time     57.5344: real time     57.9921

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.6193191E-01  (-0.4987424E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5151425 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.839108      0.000000     -1.588266 electrons x Angstroem
 Tr[quadrupol]     -1662.376937

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.144504 eV
 added-field ion interaction         23.374966 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12216E+01    rms(broyden)= 0.12216E+01
  rms(prec ) = 0.14958E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8452
  3.1220  2.2571  2.2571  2.1689  2.1689  1.8303  1.6241  1.6241  1.3987  1.3987
  1.1409  1.1409  1.2268  1.2268  0.9777  0.9777  0.8095  0.8095  0.5314  0.5314
  0.2641  0.4883  0.4883  0.5186  0.5186  0.5398  0.5398  0.0888  0.2512  0.2512
  0.1344  0.1344  0.0360  0.0360  0.0013  0.4615  0.1095  0.3784  0.2167  0.2167
  0.3003  0.3003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.54012610
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139017.74915228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.10532605
  PAW double counting   =     14431.43926041   -14464.58636930
  entropy T*S    EENTRO =        -0.00627512
  eigenvalues    EBANDS =     -2028.82680621
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.38157259 eV

  energy without entropy =     -315.37529747  energy(sigma->0) =     -315.37843503


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time      0.9904: real time      0.9965
    SETDIJ:  cpu time      0.0143: real time      0.0143
     EDDAV:  cpu time     51.4975: real time     51.9094
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.7349: real time      2.7531
    MIXING:  cpu time      0.1606: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time     55.3999: real time     55.8369

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.3221004E-01  (-0.7367798E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5138577 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.846455      0.000000     -1.602172 electrons x Angstroem
 Tr[quadrupol]     -1662.324861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147046 eV
 added-field ion interaction         23.579619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12238E+01    rms(broyden)= 0.12238E+01
  rms(prec ) = 0.15105E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8578
  3.1499  2.1490  2.1490  2.1833  2.1833  1.6982  1.6982  1.8178  1.6827  1.6827
  1.1730  1.1730  1.2227  1.2227  0.9342  0.9342  0.8478  0.8478  0.2557  0.5437
  0.5437  0.5880  0.5880  0.6784  0.2976  0.2976  0.5343  0.5343  0.5163  0.5163
  0.4027  0.4027  0.0453  0.0497  0.0497  0.0006  0.0442  0.2140  0.2140  0.1151
  0.2581  0.2581  0.1882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.74223749
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139015.69131281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.08833176
  PAW double counting   =     14426.78552547   -14459.92377429
  entropy T*S    EENTRO =        -0.00797474
  eigenvalues    EBANDS =     -2031.04471320
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.34936255 eV

  energy without entropy =     -315.34138782  energy(sigma->0) =     -315.34537518


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time      0.9919: real time      0.9982
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time     55.7995: real time     56.2365
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7079: real time      2.7251
    MIXING:  cpu time      0.1665: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time     59.6788: real time     60.1403

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) : 0.4121666E-01  (-0.4439215E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5169401 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.859105      0.000000     -1.626116 electrons x Angstroem
 Tr[quadrupol]     -1662.318292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151474 eV
 added-field ion interaction         23.932009 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12310E+01    rms(broyden)= 0.12310E+01
  rms(prec ) = 0.15128E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8579
  3.1321  2.2236  2.2236  2.1766  2.1766  1.6424  1.6424  1.8714  1.7263  1.7263
  1.3291  1.3291  1.2257  1.2257  0.8039  0.8039  0.8303  0.8303  0.2497  0.3968
  0.3968  0.8336  0.8336  0.4350  0.4350  0.5467  0.5467  0.5518  0.5518  0.5634
  0.4241  0.4241  0.0461  0.1063  0.1063  0.0025  0.0142  0.0407  0.2702  0.2702
  0.2113  0.2113  0.1807  0.1807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.09019989
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139013.57426687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.07724966
  PAW double counting   =     14424.45441673   -14457.58850165
  entropy T*S    EENTRO =        -0.00822538
  eigenvalues    EBANDS =     -2033.46133604
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.30814589 eV

  energy without entropy =     -315.29992052  energy(sigma->0) =     -315.30403321


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time      0.9935: real time      1.0001
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time     51.6207: real time     52.0699
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7156: real time      2.7325
    MIXING:  cpu time      0.1574: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time     55.5001: real time     55.9736

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.6327936E-02  (-0.8998808E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5160861 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.853363      0.000000     -1.615248 electrons x Angstroem
 Tr[quadrupol]     -1662.325735

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149456 eV
 added-field ion interaction         23.772063 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12218E+01    rms(broyden)= 0.12218E+01
  rms(prec ) = 0.15027E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8322
  2.6295  2.1815  2.1815  2.1361  1.6600  1.6600  1.7570  1.7570  1.5207  1.5207
  1.1507  1.1190  1.1190  0.5344  0.5344  0.8867  0.8867  0.5368  0.5368  0.6760
  0.6760  0.6578  0.6578  0.5705  0.5705  0.5029  0.5029  0.1054  0.1054  0.3530
  0.3530  0.3231  0.2361  0.2361  0.2255  0.0756  0.0756  0.0057  0.0354  0.0354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.93227117
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139014.59287129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.08280706
  PAW double counting   =     14425.69881190   -14458.83488935
  entropy T*S    EENTRO =        -0.00784177
  eigenvalues    EBANDS =     -2032.29507931
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.31447383 eV

  energy without entropy =     -315.30663206  energy(sigma->0) =     -315.31055294


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time      0.9828: real time      0.9884
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time     51.9285: real time     52.3464
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.7455: real time      2.7632
    MIXING:  cpu time      0.1507: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time     55.8229: real time     56.2648

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) : 0.1071047E+01  (-0.3985701E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5335339 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.934024      0.000000     -1.767922 electrons x Angstroem
 Tr[quadrupol]     -1662.098033

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179044 eV
 added-field ion interaction         26.019007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10566E+01    rms(broyden)= 0.10566E+01
  rms(prec ) = 0.13056E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8491
  2.6928  2.3118  2.0774  2.0774  1.6699  1.6699  1.8045  1.8045  1.5690  1.4838
  1.4838  1.1092  1.1092  0.5342  0.5342  1.0042  1.0042  0.7769  0.7769  0.5078
  0.5078  0.5516  0.5516  0.5993  0.5993  0.5870  0.5870  0.4144  0.4144  0.4409
  0.4409  0.0973  0.0801  0.0701  0.0701  0.0029  0.0328  0.0796  0.2575  0.2575
  0.1712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.14962757
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138996.44956665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.99871402
  PAW double counting   =     14401.05951083   -14434.16016701
  entropy T*S    EENTRO =        -0.00493631
  eigenvalues    EBANDS =     -2051.53892750
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.24342729 eV

  energy without entropy =     -314.23849098  energy(sigma->0) =     -314.24095914


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time      0.9855: real time      0.9914
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time     56.2468: real time     56.6832
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7683: real time      2.7859
    MIXING:  cpu time      0.1554: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time     60.1685: real time     60.6291

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) : 0.2656940E+00  (-0.4370267E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5586277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.981238      0.000000     -1.857289 electrons x Angstroem
 Tr[quadrupol]     -1661.937668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.197603 eV
 added-field ion interaction         27.334256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78844E+00    rms(broyden)= 0.78844E+00
  rms(prec ) = 0.96994E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8368
  2.6864  2.2541  2.2541  2.0173  2.0173  1.6664  1.6664  1.7001  1.7001  1.1392
  1.1392  1.2711  1.1342  1.1342  1.0792  0.4097  0.4097  0.8452  0.8452  0.4815
  0.4815  0.6606  0.6606  0.6001  0.6001  0.5773  0.5773  0.3917  0.3917  0.4564
  0.4564  0.1140  0.0814  0.0726  0.0726  0.0033  0.0332  0.0811  0.2056  0.2056
  0.3116  0.2617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.44631767
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138986.61625548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.99654547
  PAW double counting   =     14394.99372732   -14428.08885987
  entropy T*S    EENTRO =        -0.01457625
  eigenvalues    EBANDS =     -2062.39694988
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.97773326 eV

  energy without entropy =     -313.96315700  energy(sigma->0) =     -313.97044513


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time      0.9828: real time      0.9883
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time     55.2414: real time     55.6998
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7427: real time      2.7596
    MIXING:  cpu time      0.1622: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time     59.1441: real time     59.6279

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.1397901E-01  (-0.1342644E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5601319 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.984272      0.000000     -1.863032 electrons x Angstroem
 Tr[quadrupol]     -1661.759140

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198827 eV
 added-field ion interaction         27.418779 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79158E+00    rms(broyden)= 0.79158E+00
  rms(prec ) = 0.98302E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8455
  2.5875  2.2924  2.2924  1.8344  1.8344  1.9293  1.8565  1.4262  1.4262  1.4109
  1.3327  1.3327  1.1763  1.1763  0.5090  0.5090  0.9165  0.9165  0.8310  0.8310
  0.7896  0.4316  0.4316  0.6174  0.6174  0.6158  0.6158  0.4799  0.4799  0.4031
  0.4031  0.4693  0.4693  0.3383  0.0831  0.0831  0.1826  0.1826  0.0631  0.0631
  0.0036  0.0299  0.0831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.52961617
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138983.44583223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98665949
  PAW double counting   =     14389.07140085   -14422.15764863
  entropy T*S    EENTRO =        -0.01764092
  eigenvalues    EBANDS =     -2065.66058476
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.99171227 eV

  energy without entropy =     -313.97407135  energy(sigma->0) =     -313.98289181


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time      0.9913: real time      0.9968
    SETDIJ:  cpu time      0.0141: real time      0.0142
     EDDAV:  cpu time     56.8066: real time     57.2628
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7754: real time      2.7920
    MIXING:  cpu time      0.1646: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time     60.7527: real time     61.2324

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.4796610E-03  (-0.2975276E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5823789 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.008793      0.000000     -1.909446 electrons x Angstroem
 Tr[quadrupol]     -1661.734733

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208857 eV
 added-field ion interaction         28.101853 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91086E+00    rms(broyden)= 0.91086E+00
  rms(prec ) = 0.10906E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8467
  2.5121  2.3079  2.3079  2.0782  1.8240  1.8240  1.5996  1.5996  1.7417  1.5395
  1.5395  1.1371  1.1371  1.1366  0.4677  0.4677  0.9046  0.9046  0.9612  0.7527
  0.7527  0.8069  0.8069  0.1983  0.6445  0.6445  0.4575  0.4575  0.4343  0.4343
  0.4058  0.4058  0.4682  0.4682  0.3848  0.1877  0.1877  0.0776  0.0776  0.0300
  0.0017  0.0188  0.0691  0.0907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.20266086
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138979.35511664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97476146
  PAW double counting   =     14385.86836605   -14418.95046500
  entropy T*S    EENTRO =        -0.02725308
  eigenvalues    EBANDS =     -2070.40746335
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.99219193 eV

  energy without entropy =     -313.96493885  energy(sigma->0) =     -313.97856539


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time      0.9853: real time      0.9915
    SETDIJ:  cpu time      0.0152: real time      0.0152
     EDDAV:  cpu time     54.4244: real time     54.8648
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7445: real time      2.7625
    MIXING:  cpu time      0.1567: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time     58.3266: real time     58.7920

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.8969031E-01  (-0.1116302E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.5656757 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996852      0.000000     -1.886843 electrons x Angstroem
 Tr[quadrupol]     -1661.743562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.203942 eV
 added-field ion interaction         27.769209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10121E+01    rms(broyden)= 0.10121E+01
  rms(prec ) = 0.12333E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8223
  2.4948  2.2084  2.2084  1.9788  1.8500  1.8500  1.5864  1.5864  1.5295  1.3173
  1.3173  1.1612  1.0554  1.0554  0.9203  0.9203  0.4173  0.4173  0.7228  0.7228
  0.7450  0.5135  0.5135  0.4934  0.4857  0.4857  0.3823  0.3823  0.1354  0.1354
  0.3161  0.2437  0.2437  0.1379  0.1379  0.0862  0.0862  0.0053  0.0105  0.0334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.87493180
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138981.14364608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96337374
  PAW double counting   =     14385.77888269   -14418.85772678
  entropy T*S    EENTRO =        -0.02454222
  eigenvalues    EBANDS =     -2068.37547315
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.08188224 eV

  energy without entropy =     -314.05734002  energy(sigma->0) =     -314.06961113


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time      0.9894: real time      0.9951
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time     55.7276: real time     56.2134
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.7511: real time      2.7678
    MIXING:  cpu time      0.1512: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time     59.6335: real time     60.1429

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) : 0.3187084E+00  (-0.5058857E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6408822 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.978986      0.000000     -1.853027 electrons x Angstroem
 Tr[quadrupol]     -1661.436660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196697 eV
 added-field ion interaction         27.271520 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89874E+00    rms(broyden)= 0.89873E+00
  rms(prec ) = 0.97596E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8142
  2.4921  2.1793  2.1793  1.9790  1.6153  1.6153  1.7538  1.7538  1.5132  1.5132
  1.2503  1.2503  1.0758  1.0758  0.9207  0.9207  0.4652  0.4652  0.7438  0.7438
  0.2457  0.7352  0.1301  0.5231  0.5231  0.3836  0.3836  0.4877  0.4877  0.4627
  0.3572  0.3572  0.1301  0.1301  0.1433  0.1433  0.0948  0.0948  0.0039  0.0107
  0.0471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.38448740
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138977.08638986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98249131
  PAW double counting   =     14380.87971537   -14413.95976466
  entropy T*S    EENTRO =        -0.01920599
  eigenvalues    EBANDS =     -2071.64682516
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.76317383 eV

  energy without entropy =     -313.74396784  energy(sigma->0) =     -313.75357083


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time      0.9792: real time      0.9848
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time     52.6242: real time     53.0775
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7330: real time      2.7542
    MIXING:  cpu time      0.1535: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time     56.5033: real time     56.9846

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) : 0.4206222E-01  (-0.2809237E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6269379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.914929      0.000000     -1.731779 electrons x Angstroem
 Tr[quadrupol]     -1661.431573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171798 eV
 added-field ion interaction         25.487082 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63134E+00    rms(broyden)= 0.63133E+00
  rms(prec ) = 0.71315E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8395
  2.4824  2.3216  2.3216  2.0493  2.0493  1.5557  1.5557  1.5276  1.5276  1.5221
  1.5221  1.5461  0.6461  0.6461  1.0007  1.0007  0.9278  0.9278  0.8386  0.8386
  0.7127  0.7127  0.4455  0.4455  0.1753  0.1753  0.4684  0.4121  0.4121  0.4060
  0.4060  0.3809  0.2716  0.2716  0.1292  0.1292  0.2253  0.1119  0.1119  0.0036
  0.0089  0.0370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.62494806
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138984.93030281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98978195
  PAW double counting   =     14376.92440731   -14409.99993433
  entropy T*S    EENTRO =        -0.02165500
  eigenvalues    EBANDS =     -2062.01067454
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.72111160 eV

  energy without entropy =     -313.69945660  energy(sigma->0) =     -313.71028410


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time      0.9936: real time      0.9992
    SETDIJ:  cpu time      0.0161: real time      0.0161
     EDDAV:  cpu time     50.8661: real time     51.2889
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7683: real time      2.7880
    MIXING:  cpu time      0.1601: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time     54.8050: real time     55.2541

 eigenvalue-minimisations  :  2124
 total energy-change (2. order) :-0.1786921E+00  (-0.6568500E-02)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6572720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.845537      0.000000     -1.600434 electrons x Angstroem
 Tr[quadrupol]     -1661.377870

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.146727 eV
 added-field ion interaction         23.554039 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11714E+01    rms(broyden)= 0.11714E+01
  rms(prec ) = 0.12437E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8518
  2.5775  2.5775  2.4520  1.5870  1.5870  2.0347  1.9307  1.6046  1.5252  1.5252
  1.5006  1.5006  0.5630  0.5630  1.0273  1.0273  0.9106  0.9106  0.9897  0.9897
  0.5795  0.5795  0.7249  0.7249  0.4286  0.4286  0.4990  0.4990  0.3887  0.3887
  0.4202  0.4202  0.1883  0.1883  0.2345  0.2345  0.0530  0.0530  0.1001  0.0044
  0.0108  0.0609  0.0359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.71697680
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138992.96838594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.98517953
  PAW double counting   =     14362.24241376   -14395.29140209
  entropy T*S    EENTRO =        -0.01064282
  eigenvalues    EBANDS =     -2052.27626076
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.89980375 eV

  energy without entropy =     -313.88916093  energy(sigma->0) =     -313.89448234


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time      0.9995: real time      1.0061
    SETDIJ:  cpu time      0.0080: real time      0.0081
     EDDAV:  cpu time     54.2596: real time     54.6846
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      2.7316: real time      2.7487
    MIXING:  cpu time      0.1657: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time     58.1652: real time     58.6148

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.3302047E-01  (-0.1284358E-02)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6488423 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.810008      0.000000     -1.533185 electrons x Angstroem
 Tr[quadrupol]     -1661.494687

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.134655 eV
 added-field ion interaction         22.564321 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11245E+01    rms(broyden)= 0.11245E+01
  rms(prec ) = 0.12092E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8625
  2.6800  2.6800  2.2416  2.2416  1.9593  1.9593  1.5116  1.5116  1.6121  1.6121
  1.4656  1.4656  0.5929  0.5929  0.9578  0.9578  1.0122  1.0122  0.9857  0.9857
  0.7350  0.7350  0.7442  0.6167  0.6167  0.4596  0.4596  0.4992  0.4504  0.4504
  0.3352  0.3352  0.3796  0.1836  0.1836  0.2169  0.0561  0.1315  0.1315  0.0709
  0.0709  0.0394  0.0130  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.73932989
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138999.27753179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.99109115
  PAW double counting   =     14361.54157061   -14394.58682324
  entropy T*S    EENTRO =        -0.01745650
  eigenvalues    EBANDS =     -2045.02532209
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.93282422 eV

  energy without entropy =     -313.91536772  energy(sigma->0) =     -313.92409597


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time      0.9972: real time      1.0031
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time     51.2374: real time     51.6772
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7475: real time      2.7802
    MIXING:  cpu time      0.1558: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time     55.1525: real time     55.6317

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) : 0.9248188E-02  (-0.3350664E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6433093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831303      0.000000     -1.573493 electrons x Angstroem
 Tr[quadrupol]     -1661.404822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.141829 eV
 added-field ion interaction         23.157541 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10357E+01    rms(broyden)= 0.10357E+01
  rms(prec ) = 0.11240E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8631
  3.0051  3.0051  2.0591  2.0591  2.0356  1.6920  1.6920  1.5291  1.5291  1.4390
  1.4390  1.0117  1.0117  0.9474  0.9474  0.7688  0.7688  0.8455  0.6380  0.6380
  0.6971  0.6971  0.3579  0.3579  0.6381  0.1748  0.4368  0.3806  0.3806  0.3110
  0.1941  0.1941  0.1554  0.1554  0.1024  0.1024  0.0009  0.0271  0.0502  0.0502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.32537660
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138995.23282505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97724006
  PAW double counting   =     14361.54989855   -14394.59634903
  entropy T*S    EENTRO =        -0.02065920
  eigenvalues    EBANDS =     -2049.62857573
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.92357603 eV

  energy without entropy =     -313.90291683  energy(sigma->0) =     -313.91324643


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time      0.9853: real time      0.9912
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time     57.5021: real time     57.9836
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7451: real time      2.7625
    MIXING:  cpu time      0.1497: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time     61.3943: real time     61.9000

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) :-0.1143521E-01  (-0.3026675E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6101398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.883563      0.000000     -1.672411 electrons x Angstroem
 Tr[quadrupol]     -1661.340541

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160221 eV
 added-field ion interaction         24.613342 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74092E+00    rms(broyden)= 0.74092E+00
  rms(prec ) = 0.86560E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8782
  3.0857  3.0857  2.1199  2.1199  1.6351  1.6351  1.8795  1.7821  1.7821  1.3290
  1.3290  1.2226  1.2226  0.8280  0.8280  0.9508  0.9508  0.9884  0.7857  0.5866
  0.5866  0.3199  0.3199  0.6700  0.5348  0.5348  0.1369  0.5462  0.4507  0.3318
  0.3318  0.2523  0.2120  0.2120  0.1153  0.1153  0.0004  0.0737  0.0320  0.0320
  0.0499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.76278542
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138988.42401312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97509397
  PAW double counting   =     14362.50141560   -14395.54954947
  entropy T*S    EENTRO =        -0.02731106
  eigenvalues    EBANDS =     -2057.87575036
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.93501125 eV

  energy without entropy =     -313.90770019  energy(sigma->0) =     -313.92135572


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time      0.9821: real time      0.9878
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time     52.5768: real time     53.0156
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7712: real time      2.7880
    MIXING:  cpu time      0.1562: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time     56.4999: real time     56.9621

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) : 0.2821776E-01  (-0.3616346E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6348466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.926615      0.000000     -1.753899 electrons x Angstroem
 Tr[quadrupol]     -1661.370322

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176215 eV
 added-field ion interaction         25.812630 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90552E+00    rms(broyden)= 0.90552E+00
  rms(prec ) = 0.99299E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8799
  3.1267  3.1267  2.1227  2.1227  1.8626  1.8626  1.8491  1.6522  1.6522  1.3438
  1.3438  1.2498  1.2498  0.9189  0.9189  1.0787  0.9343  0.9343  0.3324  0.3324
  0.5875  0.5875  0.7844  0.6339  0.5656  0.5656  0.4456  0.4456  0.5458  0.1011
  0.2873  0.2873  0.2635  0.2175  0.2175  0.1102  0.1102  0.0012  0.0753  0.0458
  0.0458  0.0169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.94607926
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138982.73492936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96679431
  PAW double counting   =     14360.63780255   -14393.68378660
  entropy T*S    EENTRO =        -0.02221251
  eigenvalues    EBANDS =     -2064.71885890
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.90679349 eV

  energy without entropy =     -313.88458098  energy(sigma->0) =     -313.89568723


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time      0.9810: real time      0.9867
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time     52.3353: real time     52.7676
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7466: real time      2.7681
    MIXING:  cpu time      0.1584: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time     56.2356: real time     56.6967

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) :-0.3226529E-01  (-0.8619754E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6179366 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.936078      0.000000     -1.771811 electrons x Angstroem
 Tr[quadrupol]     -1661.373764

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179833 eV
 added-field ion interaction         26.076252 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85195E+00    rms(broyden)= 0.85195E+00
  rms(prec ) = 0.97002E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8893
  3.1318  3.1318  2.2222  2.2222  1.9154  1.9154  1.8558  1.5876  1.5876  1.3592
  1.3592  1.2429  1.2429  1.1616  1.1616  0.9799  0.9799  0.8123  0.8123  0.2881
  0.2881  0.5940  0.5940  0.7299  0.7299  0.5699  0.5699  0.5264  0.4449  0.4449
  0.1225  0.3262  0.3262  0.2180  0.1977  0.1977  0.1049  0.1049  0.0004  0.0294
  0.0294  0.0744  0.0465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.20608389
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138981.87593854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96367296
  PAW double counting   =     14361.26109567   -14394.30792458
  entropy T*S    EENTRO =        -0.02795316
  eigenvalues    EBANDS =     -2065.86041278
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.93905878 eV

  energy without entropy =     -313.91110563  energy(sigma->0) =     -313.92508220


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time      0.9806: real time      0.9875
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time     54.6931: real time     55.1286
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      2.7774: real time      2.7981
    MIXING:  cpu time      0.1585: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time     58.6253: real time     59.0895

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.3692480E-01  (-0.1001966E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6210898 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.950074      0.000000     -1.798303 electrons x Angstroem
 Tr[quadrupol]     -1661.381477

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185251 eV
 added-field ion interaction         26.466136 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72412E+00    rms(broyden)= 0.72412E+00
  rms(prec ) = 0.82331E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8934
  3.0962  3.0962  2.1863  2.1863  2.0154  2.0154  1.6354  1.6354  1.5415  1.5415
  1.5730  1.0861  1.0861  1.2406  1.2406  1.0298  1.0298  1.0614  0.7644  0.7644
  0.7501  0.7501  0.2892  0.2892  0.4800  0.4800  0.6251  0.6251  0.5234  0.5234
  0.4668  0.4207  0.2854  0.0569  0.2077  0.2077  0.1345  0.1345  0.0028  0.0337
  0.0337  0.0461  0.0461  0.0733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.59054937
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138980.01876250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96051417
  PAW double counting   =     14361.80122153   -14394.85075266
  entropy T*S    EENTRO =        -0.02493233
  eigenvalues    EBANDS =     -2068.06228933
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.90213399 eV

  energy without entropy =     -313.87720166  energy(sigma->0) =     -313.88966782


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time      0.9812: real time      0.9871
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time     53.9189: real time     54.3500
       DOS:  cpu time      0.0043: real time      0.0044
    CHARGE:  cpu time      2.7405: real time      2.7583
    MIXING:  cpu time      0.1567: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time     57.8145: real time     58.2703

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.1437716E-01  (-0.7445626E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6233811 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.950134      0.000000     -1.798415 electrons x Angstroem
 Tr[quadrupol]     -1661.332013

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185274 eV
 added-field ion interaction         26.467785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79554E+00    rms(broyden)= 0.79554E+00
  rms(prec ) = 0.89712E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9055
  3.7324  2.8004  2.1539  2.1539  2.0115  2.0115  1.6987  1.6987  1.4943  1.4943
  1.3599  1.3599  1.2011  0.9780  0.9780  0.8348  0.8348  0.8896  0.6847  0.6847
  0.3570  0.3570  0.6126  0.6126  0.5107  0.5107  0.3906  0.3906  0.2824  0.2824
  0.2547  0.1080  0.1080  0.1751  0.0146  0.0685  0.0685  0.0041  0.0289  0.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.59217514
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138979.22722331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.95808498
  PAW double counting   =     14361.61846743   -14394.66708424
  entropy T*S    EENTRO =        -0.02592018
  eigenvalues    EBANDS =     -2068.86732874
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.91651115 eV

  energy without entropy =     -313.89059097  energy(sigma->0) =     -313.90355106


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time      1.2069: real time      1.2141
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     52.6510: real time     53.3883
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7681: real time      2.7871
    MIXING:  cpu time      0.1510: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time     56.7815: real time     57.5459

 eigenvalue-minimisations  :  2188
 total energy-change (2. order) :-0.1490586E-01  (-0.4942656E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6246837 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.936309      0.000000     -1.772248 electrons x Angstroem
 Tr[quadrupol]     -1661.247409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179921 eV
 added-field ion interaction         26.082676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84729E+00    rms(broyden)= 0.84729E+00
  rms(prec ) = 0.95550E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9001
  3.2859  2.7693  2.2259  2.2259  1.7596  1.7596  1.9944  1.9944  1.3825  1.3825
  1.4671  1.4671  1.3897  1.0641  1.0641  0.8911  0.8911  0.7705  0.7705  0.8933
  0.7327  0.5420  0.5420  0.2455  0.2455  0.4520  0.4520  0.3856  0.3856  0.1187
  0.1187  0.2787  0.2787  0.0140  0.0092  0.0092  0.0505  0.0505  0.1072  0.1751
  0.2630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.21241893
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138979.38801053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.94581943
  PAW double counting   =     14358.48223364   -14391.52230033
  entropy T*S    EENTRO =        -0.02794126
  eigenvalues    EBANDS =     -2068.33595465
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.93141701 eV

  energy without entropy =     -313.90347575  energy(sigma->0) =     -313.91744638


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time      0.9795: real time      0.9870
    SETDIJ:  cpu time      0.0150: real time      0.0150
     EDDAV:  cpu time     55.1734: real time     55.6063
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.7340: real time      2.7514
    MIXING:  cpu time      0.1495: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time     59.0526: real time     59.5114

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.1818654E-01  (-0.7667561E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6358047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.960648      0.000000     -1.818316 electrons x Angstroem
 Tr[quadrupol]     -1661.142373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189397 eV
 added-field ion interaction         26.760678 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10435E+01    rms(broyden)= 0.10435E+01
  rms(prec ) = 0.11494E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9292
  3.9256  2.5480  2.2117  2.2117  2.0811  2.0811  1.7736  1.7736  1.6364  1.6364
  1.3465  1.3465  1.3610  0.9531  0.9531  0.8048  0.8048  1.1141  1.0439  0.8839
  0.8839  0.8009  0.7443  0.2704  0.2704  0.1288  0.5154  0.4026  0.4026  0.3976
  0.3976  0.2322  0.2322  0.0337  0.0100  0.0018  0.0559  0.0559  0.0716  0.1019
  0.2700  0.2578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.88094586
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138974.41839857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.92502341
  PAW double counting   =     14358.47440352   -14391.51241060
  entropy T*S    EENTRO =        -0.02587322
  eigenvalues    EBANDS =     -2073.97561172
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.94960355 eV

  energy without entropy =     -313.92373033  energy(sigma->0) =     -313.93666694


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time      0.9822: real time      0.9879
    SETDIJ:  cpu time      0.0170: real time      0.0170
     EDDAV:  cpu time     53.5773: real time     54.0503
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7583: real time      2.7759
    MIXING:  cpu time      0.1591: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time     57.4945: real time     57.9917

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.1837409E+00  (-0.7383562E-02)
 number of electron     160.0000001 magnetization 
 augmentation part        4.5995960 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.912853      0.000000     -1.727850 electrons x Angstroem
 Tr[quadrupol]     -1661.297744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171020 eV
 added-field ion interaction         25.429266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12269E+01    rms(broyden)= 0.12269E+01
  rms(prec ) = 0.14402E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9253
  4.1023  2.3512  2.3512  2.4332  2.0978  2.0978  1.6073  1.6073  1.4038  1.4038
  1.4692  1.4692  1.3185  1.3185  1.1518  0.9688  0.9688  0.8052  0.8052  0.9158
  0.9158  0.7591  0.7591  0.3447  0.3447  0.5944  0.3818  0.3818  0.5169  0.4659
  0.1274  0.1274  0.3585  0.2285  0.2285  0.2654  0.1652  0.0609  0.0609  0.0215
  0.0215  0.0067  0.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.56791033
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138983.69541089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.95099242
  PAW double counting   =     14358.68535750   -14391.72434254
  entropy T*S    EENTRO =        -0.03097850
  eigenvalues    EBANDS =     -2063.58919052
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -314.13334444 eV

  energy without entropy =     -314.10236594  energy(sigma->0) =     -314.11785519


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time      0.9817: real time      0.9874
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time     52.2786: real time     52.7155
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7352: real time      2.7545
    MIXING:  cpu time      0.1645: real time      0.1657
    --------------------------------------------
      LOOP:  cpu time     56.1740: real time     56.6373

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) : 0.1552512E+00  (-0.9946499E-02)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6159771 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.920850      0.000000     -1.742988 electrons x Angstroem
 Tr[quadrupol]     -1661.233148

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174029 eV
 added-field ion interaction         25.652047 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98003E+00    rms(broyden)= 0.98003E+00
  rms(prec ) = 0.11306E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9356
  4.0134  2.4554  2.3337  2.3337  2.0154  2.0154  1.7332  1.7332  1.4460  1.4460
  1.5781  1.5781  1.3171  1.3171  1.0738  1.0738  1.1725  0.9130  0.9130  0.7325
  0.7325  0.9051  0.7174  0.7174  0.3693  0.3693  0.5620  0.5620  0.5308  0.3736
  0.3736  0.1862  0.1862  0.2902  0.2902  0.0113  0.0113  0.0004  0.0287  0.0605
  0.0605  0.1450  0.2448  0.2448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.78768205
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138981.27602395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.94829849
  PAW double counting   =     14358.54464809   -14391.58388167
  entropy T*S    EENTRO =        -0.03364980
  eigenvalues    EBANDS =     -2066.06748424
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.97809327 eV

  energy without entropy =     -313.94444347  energy(sigma->0) =     -313.96126837


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time      0.9834: real time      0.9892
    SETDIJ:  cpu time      0.0179: real time      0.0179
     EDDAV:  cpu time     54.6202: real time     55.0533
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7608: real time      2.7774
    MIXING:  cpu time      0.1556: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time     58.5387: real time     58.9956

 eigenvalue-minimisations  :  2284
 total energy-change (2. order) : 0.5300323E-01  (-0.3270408E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6054373 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.912048      0.000000     -1.726327 electrons x Angstroem
 Tr[quadrupol]     -1661.325419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.170718 eV
 added-field ion interaction         25.406851 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64426E+00    rms(broyden)= 0.64426E+00
  rms(prec ) = 0.78212E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9336
  4.0566  2.5914  2.5914  1.9692  1.9692  2.1477  1.8307  1.8307  1.3195  1.3195
  1.5754  1.4700  1.4700  0.9312  0.9312  0.9163  0.9163  0.7563  0.7563  0.7139
  0.7139  0.3285  0.3285  0.4159  0.4159  0.5533  0.5283  0.3893  0.3285  0.3285
  0.2293  0.2293  0.1160  0.1160  0.0968  0.0968  0.0228  0.0062  0.0062  0.0297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.54579654
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138983.92495644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.94514611
  PAW double counting   =     14360.17404602   -14393.21744205
  entropy T*S    EENTRO =        -0.03029242
  eigenvalues    EBANDS =     -2063.11970557
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.92509004 eV

  energy without entropy =     -313.89479763  energy(sigma->0) =     -313.90994384


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time      0.9818: real time      0.9874
    SETDIJ:  cpu time      0.0100: real time      0.0101
     EDDAV:  cpu time     55.6546: real time     56.1158
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7335: real time      2.7508
    MIXING:  cpu time      0.1511: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time     59.5318: real time     60.0173

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) : 0.9846780E-01  (-0.8078777E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6047694 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.920171      0.000000     -1.741702 electrons x Angstroem
 Tr[quadrupol]     -1661.193909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173773 eV
 added-field ion interaction         25.633123 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47279E+00    rms(broyden)= 0.47279E+00
  rms(prec ) = 0.58840E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9508
  4.1937  2.5938  2.5938  1.9802  1.9802  2.2386  1.8617  1.8617  1.8051  1.5348
  1.5348  1.3901  1.2676  1.0336  1.0336  0.8320  0.8320  0.8309  0.8309  0.7468
  0.7468  0.6596  0.4733  0.4733  0.5831  0.3197  0.3197  0.4710  0.3491  0.3491
  0.3205  0.1216  0.1216  0.2261  0.2261  0.0264  0.0044  0.0044  0.0879  0.0879
  0.0358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.76901445
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138980.46310342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.92438816
  PAW double counting   =     14362.57186903   -14395.62314906
  entropy T*S    EENTRO =        -0.01898897
  eigenvalues    EBANDS =     -2066.68897019
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.82662224 eV

  energy without entropy =     -313.80763326  energy(sigma->0) =     -313.81712775


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time      0.9822: real time      0.9879
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time     58.0871: real time     58.5452
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.7686: real time      2.7870
    MIXING:  cpu time      0.1480: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time     61.9988: real time     62.4817

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.3230006E-01  (-0.2776896E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6105375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.918724      0.000000     -1.738962 electrons x Angstroem
 Tr[quadrupol]     -1660.999222

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173227 eV
 added-field ion interaction         25.592799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46974E+00    rms(broyden)= 0.46974E+00
  rms(prec ) = 0.57685E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9625
  4.1688  2.7016  2.7016  2.0196  2.0196  2.1084  1.8894  1.8894  1.6251  1.6251
  1.5879  1.5879  1.2711  0.9489  0.9489  1.1417  0.9362  0.9362  0.8479  0.8479
  0.7204  0.7204  0.7148  0.7148  0.2905  0.2905  0.4781  0.4245  0.4245  0.1651
  0.1651  0.3609  0.3609  0.3019  0.2101  0.0892  0.0892  0.0195  0.0195  0.0046
  0.0377  0.0179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.72923721
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138977.11585912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.88665220
  PAW double counting   =     14366.14523649   -14399.20198667
  entropy T*S    EENTRO =        -0.01706826
  eigenvalues    EBANDS =     -2069.92285179
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.79432218 eV

  energy without entropy =     -313.77725392  energy(sigma->0) =     -313.78578805


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time      0.9836: real time      0.9892
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time     55.9394: real time     56.3941
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7369: real time      2.7540
    MIXING:  cpu time      0.1588: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time     59.8326: real time     60.3108

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) : 0.1213280E-02  (-0.4204564E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6095358 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.914445      0.000000     -1.730864 electrons x Angstroem
 Tr[quadrupol]     -1660.987034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171617 eV
 added-field ion interaction         25.473612 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45990E+00    rms(broyden)= 0.45990E+00
  rms(prec ) = 0.56809E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9584
  4.3288  2.6622  2.6622  2.0589  2.0589  2.0797  1.6302  1.6302  1.8542  1.8542
  1.6468  1.6468  1.2201  1.2201  0.9740  0.9740  0.8740  0.8740  0.7792  0.7792
  0.7275  0.7275  0.7148  0.7148  0.5960  0.3666  0.3666  0.4410  0.4410  0.4134
  0.3567  0.3567  0.1340  0.1340  0.2879  0.2493  0.1447  0.0140  0.0058  0.0058
  0.0882  0.0882  0.0303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.61165986
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138977.58563515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.88657448
  PAW double counting   =     14367.60521532   -14400.66475110
  entropy T*S    EENTRO =        -0.01699776
  eigenvalues    EBANDS =     -2069.33149231
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.79310890 eV

  energy without entropy =     -313.77611113  energy(sigma->0) =     -313.78461001


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time      0.9853: real time      0.9909
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time     51.8658: real time     52.3098
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7395: real time      2.7571
    MIXING:  cpu time      0.1644: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time     55.7696: real time     56.2382

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.5145660E-02  (-0.4818691E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6072465 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.886305      0.000000     -1.677601 electrons x Angstroem
 Tr[quadrupol]     -1661.054083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161217 eV
 added-field ion interaction         24.689727 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46441E+00    rms(broyden)= 0.46441E+00
  rms(prec ) = 0.57271E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9939
  4.4037  2.8127  2.8127  2.2629  2.2629  1.7961  1.7961  1.9124  1.8371  1.8371
  1.4560  1.4560  1.3499  1.3499  0.9895  0.9895  1.0518  1.0518  0.9909  0.9909
  0.9826  0.7182  0.7182  0.7672  0.7672  0.2740  0.2740  0.5529  0.4679  0.4679
  0.4016  0.4016  0.1228  0.1228  0.0145  0.0065  0.0065  0.0290  0.0878  0.1219
  0.1219  0.2590  0.2590  0.3760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.83817441
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138982.41927630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.89935895
  PAW double counting   =     14370.11875309   -14403.18312644
  entropy T*S    EENTRO =        -0.01637943
  eigenvalues    EBANDS =     -2063.72778529
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.78796324 eV

  energy without entropy =     -313.77158381  energy(sigma->0) =     -313.77977352


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time      0.9899: real time      0.9955
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time     55.6498: real time     56.1085
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7245: real time      2.7449
    MIXING:  cpu time      0.1557: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time     59.5333: real time     60.0189

 eigenvalue-minimisations  :  2364
 total energy-change (2. order) : 0.6310033E-01  (-0.1247307E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6111350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.848782      0.000000     -1.606577 electrons x Angstroem
 Tr[quadrupol]     -1660.994015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147855 eV
 added-field ion interaction         23.644453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43542E+00    rms(broyden)= 0.43542E+00
  rms(prec ) = 0.53587E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9550
  3.9710  2.2164  2.1296  2.1296  1.5506  1.5506  1.8917  1.8686  1.8686  1.6183
  1.6183  1.1280  1.1280  1.3393  1.3393  1.3176  0.9865  0.9865  0.7719  0.7719
  0.6188  0.6188  0.4392  0.4392  0.5848  0.5848  0.6223  0.6223  0.2813  0.2612
  0.2612  0.1341  0.1341  0.1778  0.0002  0.0184  0.0184  0.0773  0.0934  0.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.80626222
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138986.23501825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.91265047
  PAW double counting   =     14376.31840421   -14409.39473953
  entropy T*S    EENTRO =        -0.01801508
  eigenvalues    EBANDS =     -2058.81672471
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.72486290 eV

  energy without entropy =     -313.70684782  energy(sigma->0) =     -313.71585536


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time      1.0000: real time      1.0057
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time     53.8692: real time     54.3414
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      2.7512: real time      2.7689
    MIXING:  cpu time      0.1492: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time     57.7843: real time     58.2806

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.1215569E-01  (-0.1652149E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6056281 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.804619      0.000000     -1.522984 electrons x Angstroem
 Tr[quadrupol]     -1661.116078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132869 eV
 added-field ion interaction         22.414193 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46069E+00    rms(broyden)= 0.46069E+00
  rms(prec ) = 0.56708E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9761
  4.3444  2.4690  2.4690  1.8289  1.8289  2.0880  1.9508  1.9508  1.2088  1.2088
  1.5624  1.5624  1.4112  1.4112  1.0674  1.0674  1.1046  1.1046  0.9337  0.9337
  0.5990  0.5990  0.6627  0.6627  0.6371  0.6371  0.4369  0.4369  0.3243  0.3243
  0.1391  0.1391  0.2364  0.2364  0.1515  0.1515  0.0006  0.0206  0.0206  0.0331
  0.0663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.59098786
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138994.01221488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.91993109
  PAW double counting   =     14381.05161621   -14414.13437938
  entropy T*S    EENTRO =        -0.01659748
  eigenvalues    EBANDS =     -2049.83867978
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.73701859 eV

  energy without entropy =     -313.72042111  energy(sigma->0) =     -313.72871985


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time      0.9989: real time      1.0044
    SETDIJ:  cpu time      0.0156: real time      0.0156
     EDDAV:  cpu time     51.8523: real time     52.2649
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7274: real time      2.7476
    MIXING:  cpu time      0.1553: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time     55.7502: real time     56.1894

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.2946967E-01  (-0.1165987E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6143633 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.793964      0.000000     -1.502817 electrons x Angstroem
 Tr[quadrupol]     -1661.044631

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129374 eV
 added-field ion interaction         22.117378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39986E+00    rms(broyden)= 0.39986E+00
  rms(prec ) = 0.49129E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9670
  4.1463  2.4632  2.4632  2.0242  2.0242  2.0322  1.8273  1.8273  1.6042  1.6042
  1.2082  1.2082  1.4198  1.4198  1.2519  1.2519  0.9702  0.9702  0.8783  0.8783
  0.4696  0.4696  0.7642  0.7642  0.6354  0.6354  0.4542  0.4542  0.5613  0.3746
  0.3746  0.1351  0.1351  0.2402  0.2402  0.2102  0.0006  0.0144  0.0144  0.0393
  0.0711  0.0811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.29766890
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138994.12888481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.91977154
  PAW double counting   =     14382.59400730   -14415.68057589
  entropy T*S    EENTRO =        -0.01881304
  eigenvalues    EBANDS =     -2049.39304069
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.70754892 eV

  energy without entropy =     -313.68873588  energy(sigma->0) =     -313.69814240


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time      0.9967: real time      1.0072
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time     57.8997: real time     58.3971
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.7707: real time      2.7884
    MIXING:  cpu time      0.1566: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time     61.8369: real time     62.3635

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.3304362E-01  (-0.1556632E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6050878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.816255      0.000000     -1.545010 electrons x Angstroem
 Tr[quadrupol]     -1661.159449

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136740 eV
 added-field ion interaction         22.738345 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44950E+00    rms(broyden)= 0.44950E+00
  rms(prec ) = 0.55869E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9880
  4.0867  2.4779  2.4779  2.1759  2.1759  2.0232  1.9447  1.9447  1.6270  1.6270
  1.5486  1.5486  1.2297  1.2297  1.3173  1.3173  1.0075  1.0075  0.8659  0.8659
  0.9351  0.9351  0.6508  0.6508  0.6267  0.6267  0.4560  0.4560  0.5610  0.3449
  0.3449  0.2326  0.2326  0.2581  0.1260  0.1260  0.1930  0.0003  0.0195  0.0195
  0.0222  0.0968  0.0684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.91126914
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138993.29172362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.91115140
  PAW double counting   =     14382.45145435   -14415.53796235
  entropy T*S    EENTRO =        -0.01628887
  eigenvalues    EBANDS =     -2050.87081035
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.74059254 eV

  energy without entropy =     -313.72430367  energy(sigma->0) =     -313.73244810


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time      0.9991: real time      1.0047
    SETDIJ:  cpu time      0.0131: real time      0.0133
     EDDAV:  cpu time     52.0723: real time     52.5010
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7262: real time      2.7443
    MIXING:  cpu time      0.1640: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time     55.9756: real time     56.4291

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.1466054E-01  (-0.2802491E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6057403 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.820033      0.000000     -1.552161 electrons x Angstroem
 Tr[quadrupol]     -1661.182408

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.138009 eV
 added-field ion interaction         22.843594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44580E+00    rms(broyden)= 0.44580E+00
  rms(prec ) = 0.55346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9806
  3.9503  2.5605  2.5605  2.1940  2.1940  2.1056  1.9108  1.9108  1.7530  1.7530
  1.2129  1.2129  1.4099  1.4099  1.2442  1.2442  1.1164  1.1164  0.9490  0.9490
  0.8213  0.8213  0.6612  0.6612  0.6786  0.6786  0.4973  0.4973  0.4903  0.4187
  0.4187  0.3465  0.3465  0.2673  0.1461  0.1461  0.0854  0.0854  0.0959  0.0959
  0.0003  0.0282  0.0282  0.0720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.01524954
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138993.18970887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.91295491
  PAW double counting   =     14383.92094538   -14417.01164528
  entropy T*S    EENTRO =        -0.01677308
  eigenvalues    EBANDS =     -2051.05927238
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.72593200 eV

  energy without entropy =     -313.70915892  energy(sigma->0) =     -313.71754546


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time      0.9946: real time      1.0114
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time     52.0363: real time     52.4528
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      2.7578: real time      2.7755
    MIXING:  cpu time      0.1526: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time     55.9496: real time     56.4016

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.2451091E-01  (-0.2418049E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6042965 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.812160      0.000000     -1.537258 electrons x Angstroem
 Tr[quadrupol]     -1661.167146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.135372 eV
 added-field ion interaction         22.624267 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45430E+00    rms(broyden)= 0.45430E+00
  rms(prec ) = 0.56383E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9756
  3.6149  2.6568  2.4223  1.9602  1.9602  2.0282  1.9376  1.9376  1.8080  1.4288
  1.4288  1.1239  1.1239  1.2852  1.2852  1.2156  1.0381  1.0381  0.8250  0.8250
  0.7851  0.7851  0.7557  0.4165  0.4165  0.4404  0.4404  0.4628  0.2827  0.2827
  0.3101  0.0462  0.0462  0.0041  0.0133  0.0241  0.0668  0.1776  0.1776  0.1477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.79855949
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138994.04144252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.91606391
  PAW double counting   =     14382.83110327   -14415.91811303
  entropy T*S    EENTRO =        -0.01614143
  eigenvalues    EBANDS =     -2050.02279037
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.75044292 eV

  energy without entropy =     -313.73430149  energy(sigma->0) =     -313.74237220


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time      1.0000: real time      1.0058
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time     51.1783: real time     51.5854
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7436: real time      2.7610
    MIXING:  cpu time      0.1418: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time     55.0767: real time     55.5078

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.3407861E-01  (-0.5351240E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6028874 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.793480      0.000000     -1.501900 electrons x Angstroem
 Tr[quadrupol]     -1661.309134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129216 eV
 added-field ion interaction         22.103893 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46413E+00    rms(broyden)= 0.46413E+00
  rms(prec ) = 0.57333E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9979
  4.0245  2.1648  2.1648  2.4721  2.4721  2.1115  1.9576  1.9576  1.9015  1.4626
  1.4626  1.4121  1.4121  0.9027  0.9027  1.2133  1.1678  1.0283  1.0283  0.9603
  0.6868  0.6868  0.7536  0.5615  0.5615  0.5820  0.2879  0.2879  0.3839  0.3839
  0.4950  0.0490  0.0490  0.0041  0.0229  0.0229  0.0668  0.2927  0.2289  0.1766
  0.1511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.28434137
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -138998.77031003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.94746677
  PAW double counting   =     14375.98882942   -14409.05925929
  entropy T*S    EENTRO =        -0.01615645
  eigenvalues    EBANDS =     -2044.86175108
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.78452153 eV

  energy without entropy =     -313.76836508  energy(sigma->0) =     -313.77644330


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time      1.0018: real time      1.0076
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time     54.6175: real time     55.0437
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7436: real time      2.7635
    MIXING:  cpu time      0.1530: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time     58.5249: real time     58.9777

 eigenvalue-minimisations  :  2316
 total energy-change (2. order) : 0.1157283E+00  (-0.4568057E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6193143 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.803442      0.000000     -1.520757 electrons x Angstroem
 Tr[quadrupol]     -1661.637570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.132481 eV
 added-field ion interaction         22.381415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32986E+00    rms(broyden)= 0.32986E+00
  rms(prec ) = 0.40835E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0096
  3.9962  2.8735  2.5386  2.1217  2.1217  2.0959  1.9595  1.9595  1.8569  1.8569
  1.4946  1.4946  1.3185  1.3185  0.9701  0.9701  1.1526  0.9597  0.9597  0.9686
  0.5607  0.5607  0.6965  0.6965  0.8163  0.7528  0.4951  0.4416  0.4416  0.3366
  0.3366  0.2342  0.2342  0.0583  0.0583  0.0023  0.0192  0.0255  0.0597  0.2071
  0.2071  0.1756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        68.55859874
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.26740892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96132313
  PAW double counting   =     14378.22533633   -14411.30636238
  entropy T*S    EENTRO =        -0.02025823
  eigenvalues    EBANDS =     -2041.52233961
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.66879318 eV

  energy without entropy =     -313.64853495  energy(sigma->0) =     -313.65866406


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time      1.0000: real time      1.0070
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time     55.2738: real time     55.7222
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7244: real time      2.7418
    MIXING:  cpu time      0.1582: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time     59.1690: real time     59.6428

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.1486799E-01  (-0.1443779E-02)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6181594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.842377      0.000000     -1.594452 electrons x Angstroem
 Tr[quadrupol]     -1662.010126

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145632 eV
 added-field ion interaction         23.466011 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30835E+00    rms(broyden)= 0.30835E+00
  rms(prec ) = 0.38509E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0325
  3.8762  3.8762  2.1880  2.1880  2.3207  2.2541  2.0983  1.7487  1.7487  1.7627
  1.7627  1.4102  1.4102  1.1517  1.1517  1.3766  1.1589  0.9806  0.9806  0.9607
  0.7602  0.7602  0.5191  0.5191  0.7519  0.6208  0.6208  0.3488  0.3488  0.0208
  0.0208  0.0028  0.0239  0.0264  0.0623  0.1336  0.2239  0.2239  0.2935  0.2935
  0.5329  0.3870  0.4968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        69.63004308
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139003.06555201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.94824153
  PAW double counting   =     14380.46435250   -14413.55206923
  entropy T*S    EENTRO =        -0.02091123
  eigenvalues    EBANDS =     -2041.76034759
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.65392519 eV

  energy without entropy =     -313.63301396  energy(sigma->0) =     -313.64346958


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time      1.0044: real time      1.0111
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time     55.9392: real time     56.4130
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7419: real time      2.7598
    MIXING:  cpu time      0.1657: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time     59.8626: real time     60.3620

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.2975519E-01  (-0.1317240E-01)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6597048 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.904699      0.000000     -1.712416 electrons x Angstroem
 Tr[quadrupol]     -1662.387752

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167978 eV
 added-field ion interaction         25.202114 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98541E-01    rms(broyden)= 0.98537E-01
  rms(prec ) = 0.10367E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0381
  3.9331  3.9331  2.6328  2.1688  2.1688  2.2005  2.1184  1.8831  1.8831  1.8976
  1.5262  1.5262  1.2769  1.2769  1.5018  1.1498  1.0530  1.0530  0.4531  0.4531
  0.7211  0.7211  0.9823  0.7338  0.7338  0.7763  0.7469  0.7469  0.5541  0.3452
  0.3452  0.4436  0.4436  0.3767  0.2428  0.2428  0.0247  0.0247  0.0000  0.0265
  0.0310  0.0499  0.1300  0.1421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.34380042
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139000.32336179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.92641204
  PAW double counting   =     14378.98931417   -14412.08267160
  entropy T*S    EENTRO =        -0.01143050
  eigenvalues    EBANDS =     -2046.16855049
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.62416999 eV

  energy without entropy =     -313.61273949  energy(sigma->0) =     -313.61845474


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time      1.0030: real time      1.0088
    SETDIJ:  cpu time      0.0099: real time      0.0099
     EDDAV:  cpu time     50.8627: real time     51.2721
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7169: real time      2.7382
    MIXING:  cpu time      0.1548: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time     54.7481: real time     55.1856

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.6536496E-02  (-0.3978639E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6585362 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.883212      0.000000     -1.671745 electrons x Angstroem
 Tr[quadrupol]     -1662.378393

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160094 eV
 added-field ion interaction         24.603547 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86834E-01    rms(broyden)= 0.86834E-01
  rms(prec ) = 0.90755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0063
  3.7679  3.5711  2.4311  2.0474  2.0474  2.0429  2.0429  1.9477  1.6179  1.6179
  1.7715  1.2906  1.2906  0.4040  1.0656  1.0656  1.0277  1.0277  0.7650  0.7650
  0.8787  0.6503  0.6503  0.6655  0.5789  0.5789  0.4617  0.4617  0.2545  0.2545
  0.0188  0.0185  0.0185  0.0096  0.0811  0.0811  0.2408  0.2408  0.2079  0.2905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.75311794
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139003.07381602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.93798883
  PAW double counting   =     14378.21959217   -14411.31181103
  entropy T*S    EENTRO =        -0.01188427
  eigenvalues    EBANDS =     -2042.83313889
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.61763350 eV

  energy without entropy =     -313.60574923  energy(sigma->0) =     -313.61169136


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time      1.0027: real time      1.0086
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time     59.1558: real time     59.6527
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7551: real time      2.7722
    MIXING:  cpu time      0.1493: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time     63.0755: real time     63.5966

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.3804884E-03  (-0.4260683E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6670420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.879512      0.000000     -1.664743 electrons x Angstroem
 Tr[quadrupol]     -1662.538986

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158755 eV
 added-field ion interaction         24.500494 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11302E+00    rms(broyden)= 0.11301E+00
  rms(prec ) = 0.13268E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0050
  3.6173  3.6173  2.3287  2.0622  2.0622  2.1157  2.1157  2.0607  1.8100  1.8100
  1.5385  1.3652  1.3652  1.1172  1.1172  0.8193  0.8193  0.8507  0.8507  0.7787
  0.7787  0.8818  0.7531  0.2049  0.6537  0.5465  0.5465  0.3442  0.3442  0.3651
  0.3651  0.3734  0.0929  0.2133  0.1462  0.1462  0.0091  0.0091  0.0228  0.0733
  0.1144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.65140319
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139005.81727929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.95487341
  PAW double counting   =     14378.62901460   -14411.72321878
  entropy T*S    EENTRO =        -0.00628407
  eigenvalues    EBANDS =     -2040.00884081
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.61801399 eV

  energy without entropy =     -313.61172992  energy(sigma->0) =     -313.61487195


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time      1.0019: real time      1.0072
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time     51.9306: real time     52.3406
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.7262: real time      2.7477
    MIXING:  cpu time      0.1533: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time     55.8271: real time     56.2651

 eigenvalue-minimisations  :  2140
 total energy-change (2. order) : 0.2424828E-02  (-0.1956939E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6653420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.877016      0.000000     -1.660018 electrons x Angstroem
 Tr[quadrupol]     -1662.528819

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157856 eV
 added-field ion interaction         24.430962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10562E+00    rms(broyden)= 0.10562E+00
  rms(prec ) = 0.12385E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0222
  3.6889  3.6889  2.0105  2.0105  2.1541  2.1509  2.1509  1.9815  1.7493  1.7493
  1.5722  1.5722  1.4060  1.4060  1.3790  1.0625  1.0625  0.8796  0.8796  0.8247
  0.8247  0.6496  0.6496  0.7376  0.5009  0.5009  0.1254  0.1254  0.6220  0.5056
  0.5056  0.4845  0.3679  0.1712  0.1712  0.2267  0.0095  0.0095  0.0235  0.0725
  0.1343  0.1343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.58277083
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139006.03690042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.95924255
  PAW double counting   =     14378.32496530   -14411.41759590
  entropy T*S    EENTRO =        -0.00640452
  eigenvalues    EBANDS =     -2039.72398475
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.61558916 eV

  energy without entropy =     -313.60918464  energy(sigma->0) =     -313.61238690


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time      0.9985: real time      1.0058
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time     58.4405: real time     58.9239
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.7398: real time      2.7594
    MIXING:  cpu time      0.1596: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time     62.3492: real time     62.8606

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.7796463E-02  (-0.6772322E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6637072 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.883565      0.000000     -1.672413 electrons x Angstroem
 Tr[quadrupol]     -1662.647597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160222 eV
 added-field ion interaction         24.613381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90645E-01    rms(broyden)= 0.90645E-01
  rms(prec ) = 0.10785E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0429
  3.7856  3.7856  2.0924  2.0924  2.1982  2.1982  2.1843  1.8149  1.8149  1.8783
  1.8783  1.4938  1.4938  1.4136  1.4136  1.1116  1.1116  0.9213  0.9213  0.9619
  0.5370  0.5370  0.2248  0.2248  0.7637  0.7637  0.4849  0.4849  0.6905  0.5342
  0.5342  0.6272  0.5451  0.4150  0.1885  0.1885  0.2293  0.0081  0.0081  0.0293
  0.0802  0.0802  0.1008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.76282389
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139007.13855255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96969836
  PAW double counting   =     14376.96376568   -14410.05420285
  entropy T*S    EENTRO =        -0.00701045
  eigenvalues    EBANDS =     -2038.80663254
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60779270 eV

  energy without entropy =     -313.60078225  energy(sigma->0) =     -313.60428747


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time      0.9981: real time      1.0041
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time     57.3079: real time     57.7625
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      2.7419: real time      2.7612
    MIXING:  cpu time      0.1629: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time     61.2248: real time     61.7054

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.6143431E-02  (-0.5087346E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6539742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.887673      0.000000     -1.680190 electrons x Angstroem
 Tr[quadrupol]     -1662.703746

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.161715 eV
 added-field ion interaction         24.727836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40383E-01    rms(broyden)= 0.40382E-01
  rms(prec ) = 0.41988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0550
  4.1189  3.2621  2.2195  2.2195  1.2542  1.2542  2.1579  2.1579  2.0898  2.0024
  2.0024  1.6593  1.6593  1.6055  1.6055  1.1121  1.1121  1.2477  1.2477  0.9730
  0.9730  0.7812  0.7812  0.7925  0.7925  0.4927  0.4927  0.6956  0.5318  0.5318
  0.5638  0.5349  0.1762  0.1762  0.2365  0.2365  0.1961  0.1961  0.1243  0.0103
  0.0103  0.0550  0.0550  0.0236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        70.87578537
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139007.64962094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97337765
  PAW double counting   =     14375.64595705   -14408.73254950
  entropy T*S    EENTRO =        -0.01242279
  eigenvalues    EBANDS =     -2038.40449386
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60164926 eV

  energy without entropy =     -313.58922647  energy(sigma->0) =     -313.59543787


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time      0.9994: real time      1.0052
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time     54.8481: real time     55.2856
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.7545: real time      2.7728
    MIXING:  cpu time      0.1562: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time     58.7729: real time     59.2356

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) : 0.1828035E-02  (-0.1246776E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6491664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.900551      0.000000     -1.704564 electrons x Angstroem
 Tr[quadrupol]     -1662.842376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.166441 eV
 added-field ion interaction         25.086556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47024E-01    rms(broyden)= 0.47024E-01
  rms(prec ) = 0.52441E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0840
  4.0952  3.2663  1.7821  1.7821  2.4172  2.4172  2.1634  2.1634  1.8259  1.8259
  1.8144  1.6951  1.6951  1.4059  1.1511  1.1511  1.2704  1.0308  0.8821  0.8821
  0.8250  0.6027  0.6027  0.6996  0.6996  0.3452  0.3452  0.5633  0.4255  0.4255
  0.2520  0.2520  0.0570  0.0570  0.0073  0.0073  0.1685  0.1685  0.0768  0.0625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.22977912
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.23260074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97420155
  PAW double counting   =     14375.57541538   -14408.66208451
  entropy T*S    EENTRO =        -0.01419273
  eigenvalues    EBANDS =     -2038.17265706
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59982123 eV

  energy without entropy =     -313.58562850  energy(sigma->0) =     -313.59272487


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time      1.0026: real time      1.0086
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time     57.7000: real time     58.1696
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7253: real time      2.7423
    MIXING:  cpu time      0.1469: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time     61.5898: real time     62.0831

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.4707777E-02  (-0.6471421E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6316647 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.916243      0.000000     -1.734268 electrons x Angstroem
 Tr[quadrupol]     -1662.969412

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172292 eV
 added-field ion interaction         25.523710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13960E+00    rms(broyden)= 0.13960E+00
  rms(prec ) = 0.17615E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1094
  4.8300  3.5131  1.8767  1.8767  2.4875  2.3570  2.3570  2.0869  2.0869  1.8025
  1.8025  1.6794  1.6794  1.5782  1.3278  1.0743  1.0743  0.8901  0.8901  1.0179
  0.8209  0.8209  0.6878  0.6878  0.6661  0.5178  0.5178  0.4856  0.4856  0.2963
  0.2963  0.0595  0.0595  0.0045  0.0045  0.0815  0.0815  0.2224  0.1655  0.1655
  0.0709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.66108149
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.41387710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97245744
  PAW double counting   =     14375.71165686   -14408.79879054
  entropy T*S    EENTRO =        -0.01820152
  eigenvalues    EBANDS =     -2038.42117341
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60452901 eV

  energy without entropy =     -313.58632748  energy(sigma->0) =     -313.59542825


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time      1.0044: real time      1.0101
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time     55.2665: real time     55.7013
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      2.7706: real time      2.7918
    MIXING:  cpu time      0.1527: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time     59.2054: real time     59.6682

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.4568285E-02  (-0.3524599E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6451461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.917961      0.000000     -1.737518 electrons x Angstroem
 Tr[quadrupol]     -1662.977886

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172939 eV
 added-field ion interaction         25.571554 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57686E-01    rms(broyden)= 0.57686E-01
  rms(prec ) = 0.68468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1097
  4.3835  3.5165  1.9774  1.9774  2.4868  2.4868  2.4170  1.9925  1.9925  1.7844
  1.7844  1.8674  1.6398  1.6398  1.3659  1.1618  1.1618  1.0153  1.0153  0.9994
  0.8097  0.8097  0.6955  0.6955  0.6065  0.6065  0.5742  0.5388  0.4892  0.4892
  0.3270  0.3270  0.1823  0.1823  0.0578  0.0578  0.0062  0.0062  0.1588  0.1588
  0.0692  0.0943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.70827898
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.15745182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96892833
  PAW double counting   =     14375.49072382   -14408.57874442
  entropy T*S    EENTRO =        -0.01547565
  eigenvalues    EBANDS =     -2038.71853772
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59996072 eV

  energy without entropy =     -313.58448508  energy(sigma->0) =     -313.59222290


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time      1.0015: real time      1.0089
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time     51.1637: real time     51.6107
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7227: real time      2.7420
    MIXING:  cpu time      0.1596: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time     55.0572: real time     55.5319

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.2799521E-02  (-0.2561467E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6350974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.918397      0.000000     -1.738343 electrons x Angstroem
 Tr[quadrupol]     -1663.023237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.173103 eV
 added-field ion interaction         25.583691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11934E+00    rms(broyden)= 0.11934E+00
  rms(prec ) = 0.14955E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1083
  4.2445  3.3339  2.6022  2.6022  2.0113  2.0113  2.3050  1.9325  1.9325  1.9386
  1.8607  1.8607  1.5561  1.5561  1.4258  1.4258  1.1397  1.1397  0.8912  0.8912
  0.9998  0.9063  0.6939  0.6939  0.7819  0.7819  0.5686  0.5686  0.5785  0.2857
  0.2857  0.4422  0.4422  0.3008  0.0373  0.0373  0.1594  0.1594  0.1226  0.0770
  0.0504  0.0019  0.0216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.72025162
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.92252323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97186539
  PAW double counting   =     14375.40806069   -14408.49537075
  entropy T*S    EENTRO =        -0.01782283
  eigenvalues    EBANDS =     -2037.96953888
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60276024 eV

  energy without entropy =     -313.58493741  energy(sigma->0) =     -313.59384883


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time      1.0037: real time      1.0097
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time     56.5046: real time     56.9477
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7550: real time      2.7730
    MIXING:  cpu time      0.1666: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time     60.4417: real time     60.9096

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.3239652E-02  (-0.1995803E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6443340 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.921892      0.000000     -1.744959 electrons x Angstroem
 Tr[quadrupol]     -1663.075828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.174423 eV
 added-field ion interaction         25.681053 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60421E-01    rms(broyden)= 0.60421E-01
  rms(prec ) = 0.72147E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1244
  4.1725  3.4482  2.6746  2.6746  1.9264  1.9264  2.3313  1.6464  1.6464  1.9892
  1.9892  1.6666  1.6666  1.9244  1.6522  1.4742  1.4742  1.5187  0.8613  0.8613
  0.9822  0.9822  0.7552  0.7552  0.8611  0.7933  0.5422  0.5422  0.6323  0.5814
  0.5814  0.3284  0.3284  0.3705  0.2113  0.1785  0.1538  0.1538  0.0387  0.0387
  0.0808  0.0091  0.0091  0.0410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.81629394
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139009.18248899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97130011
  PAW double counting   =     14375.55866857   -14408.64727996
  entropy T*S    EENTRO =        -0.01574220
  eigenvalues    EBANDS =     -2037.80258982
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59952059 eV

  energy without entropy =     -313.58377839  energy(sigma->0) =     -313.59164949


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time      1.0028: real time      1.0094
    SETDIJ:  cpu time      0.0153: real time      0.0153
     EDDAV:  cpu time     51.4642: real time     51.8775
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7358: real time      2.7528
    MIXING:  cpu time      0.1550: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time     55.3739: real time     55.8118

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.6378135E-03  (-0.5328190E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6420085 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.930521      0.000000     -1.761292 electrons x Angstroem
 Tr[quadrupol]     -1663.120954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.177704 eV
 added-field ion interaction         25.921433 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74308E-01    rms(broyden)= 0.74308E-01
  rms(prec ) = 0.90381E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1455
  4.3740  3.4694  2.4297  2.4297  2.6545  2.5760  1.4916  1.4916  2.1382  1.9299
  1.9299  1.7227  1.7227  1.5965  1.5965  1.3971  1.1825  1.0234  1.0234  0.7272
  0.7272  0.0438  0.0438  0.0043  0.0172  0.0667  0.0667  0.1452  0.1452  0.1988
  0.3522  0.3522  0.2725  0.4922  0.4922  0.7431  0.7431  0.6953  0.6419  0.6694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.05339399
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.76046471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96761633
  PAW double counting   =     14375.39457781   -14408.48286933
  entropy T*S    EENTRO =        -0.01654861
  eigenvalues    EBANDS =     -2038.45818165
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60015841 eV

  energy without entropy =     -313.58360979  energy(sigma->0) =     -313.59188410


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time      1.0054: real time      1.0110
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time     56.0725: real time     56.5519
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.7535: real time      2.7722
    MIXING:  cpu time      0.1500: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time     59.9948: real time     60.4993

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) : 0.1179917E-02  (-0.1975683E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6493550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.944455      0.000000     -1.787667 electrons x Angstroem
 Tr[quadrupol]     -1663.227720

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.183066 eV
 added-field ion interaction         26.309610 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41662E-01    rms(broyden)= 0.41662E-01
  rms(prec ) = 0.43131E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1514
  4.6354  3.4967  2.4466  2.4466  2.7161  2.5673  2.1491  2.0166  2.0166  1.4400
  1.4400  1.7273  1.7273  1.6018  1.6018  1.5070  1.2125  0.8591  0.8591  0.9328
  0.9328  0.0412  0.0412  0.0157  0.0157  0.0353  0.0856  0.1440  0.1440  0.1933
  0.3530  0.3530  0.2851  0.8128  0.8128  0.5081  0.5081  0.5181  0.6925  0.6925
  0.6211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.43620811
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139008.50756827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96501700
  PAW double counting   =     14375.28069077   -14408.36952999
  entropy T*S    EENTRO =        -0.01401056
  eigenvalues    EBANDS =     -2039.09210331
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59897849 eV

  energy without entropy =     -313.58496793  energy(sigma->0) =     -313.59197321


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time      1.0044: real time      1.0101
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time     54.3697: real time     54.8209
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      2.7224: real time      2.7407
    MIXING:  cpu time      0.1551: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time     58.2668: real time     58.7437

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.8323295E-05  (-0.3665130E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6532174 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.950561      0.000000     -1.799223 electrons x Angstroem
 Tr[quadrupol]     -1663.247820

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185440 eV
 added-field ion interaction         26.479677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43990E-01    rms(broyden)= 0.43990E-01
  rms(prec ) = 0.46518E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1702
  4.6541  3.5058  2.9633  2.4710  2.4710  2.5954  2.5954  1.9660  1.9660  1.7484
  1.7484  1.4122  1.4122  1.6526  1.5180  1.5180  1.0355  1.0355  1.2232  1.2232
  0.7010  0.7010  0.7880  0.7880  0.7901  0.6805  0.6576  0.6576  0.5002  0.5002
  0.3536  0.3536  0.2403  0.1645  0.1645  0.1712  0.0420  0.0420  0.0732  0.0329
  0.0166  0.0166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.60390078
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139007.96354118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96231268
  PAW double counting   =     14375.06482721   -14408.15333096
  entropy T*S    EENTRO =        -0.01207551
  eigenvalues    EBANDS =     -2039.80339760
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59898681 eV

  energy without entropy =     -313.58691130  energy(sigma->0) =     -313.59294906


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time      1.0034: real time      1.0096
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time     51.1877: real time     51.6050
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7464: real time      2.7643
    MIXING:  cpu time      0.1589: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time     55.1082: real time     55.5506

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.1820930E-03  (-0.1686182E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6543143 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.956786      0.000000     -1.811007 electrons x Angstroem
 Tr[quadrupol]     -1663.247004

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187877 eV
 added-field ion interaction         26.653110 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47388E-01    rms(broyden)= 0.47388E-01
  rms(prec ) = 0.52086E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1834
  4.7408  4.0967  3.1338  2.4449  2.4449  2.4057  2.4057  2.0360  2.0360  1.6649
  1.6649  1.7282  1.7282  1.3129  1.3129  1.6333  1.2996  1.1426  1.1426  1.0803
  1.0803  0.7358  0.7358  0.0345  0.0345  0.0178  0.0178  0.0325  0.0660  0.1644
  0.1644  0.1639  0.2458  0.3522  0.3522  0.7762  0.7762  0.5762  0.5762  0.7630
  0.4970  0.6827  0.5860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.77489647
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139007.15148955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96037533
  PAW double counting   =     14374.88105644   -14407.96922477
  entropy T*S    EENTRO =        -0.01132638
  eigenvalues    EBANDS =     -2040.78577421
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59916891 eV

  energy without entropy =     -313.58784253  energy(sigma->0) =     -313.59350572


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time      1.0068: real time      1.0128
    SETDIJ:  cpu time      0.0215: real time      0.0215
     EDDAV:  cpu time     50.4125: real time     50.8162
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7214: real time      2.7429
    MIXING:  cpu time      0.1646: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time     54.3276: real time     54.7596

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.7206242E-03  (-0.1324268E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6565971 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.963728      0.000000     -1.824147 electrons x Angstroem
 Tr[quadrupol]     -1663.256551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190614 eV
 added-field ion interaction         26.846493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58552E-01    rms(broyden)= 0.58552E-01
  rms(prec ) = 0.67985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2053
  5.0173  4.0073  3.3438  3.2177  2.4084  2.4084  2.4440  2.0418  1.9354  1.7710
  1.7710  1.7147  1.7147  1.6609  1.2513  1.2513  1.2785  1.2785  1.1076  1.1076
  1.1632  0.8219  0.8219  0.7027  0.7027  0.0254  0.0254  0.0234  0.0234  0.0178
  0.0719  0.1608  0.1769  0.1769  0.3006  0.3006  0.2846  0.4969  0.4969  0.6305
  0.6305  0.8028  0.7607  0.6846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        72.96554420
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139006.41470985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.95974306
  PAW double counting   =     14374.75104112   -14407.83893978
  entropy T*S    EENTRO =        -0.00975523
  eigenvalues    EBANDS =     -2041.71513081
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59988953 eV

  energy without entropy =     -313.59013430  energy(sigma->0) =     -313.59501192


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time      1.0026: real time      1.0087
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time     56.9400: real time     57.4129
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      2.7492: real time      2.7704
    MIXING:  cpu time      0.1534: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time     60.8577: real time     61.3592

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.3323781E-03  (-0.7363380E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6573839 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.965400      0.000000     -1.827311 electrons x Angstroem
 Tr[quadrupol]     -1663.253957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.191275 eV
 added-field ion interaction         26.893059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62751E-01    rms(broyden)= 0.62751E-01
  rms(prec ) = 0.74126E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1772
  5.3771  3.3179  3.3179  2.5513  2.3259  2.3259  2.3349  2.0370  2.0370  2.0022
  1.5735  1.5735  1.6416  1.2218  1.2218  1.2976  1.1809  0.9261  0.9261  0.7992
  0.7992  0.7000  0.7000  0.4866  0.4866  0.6338  0.5634  0.5634  0.4506  0.4506
  0.3640  0.3296  0.0381  0.0381  0.1667  0.1667  0.0138  0.0363  0.0363  0.0766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.01144786
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139006.18360288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96074605
  PAW double counting   =     14374.75707138   -14407.84475946
  entropy T*S    EENTRO =        -0.00909647
  eigenvalues    EBANDS =     -2041.99434614
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60022191 eV

  energy without entropy =     -313.59112544  energy(sigma->0) =     -313.59567367


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time      1.0062: real time      1.0128
    SETDIJ:  cpu time      0.0070: real time      0.0071
     EDDAV:  cpu time     52.8667: real time     53.3071
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7306: real time      2.7477
    MIXING:  cpu time      0.1454: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time     56.7567: real time     57.2215

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.8716684E-03  (-0.4941524E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6583407 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.969833      0.000000     -1.835701 electrons x Angstroem
 Tr[quadrupol]     -1663.281072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.193036 eV
 added-field ion interaction         27.016538 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68637E-01    rms(broyden)= 0.68637E-01
  rms(prec ) = 0.82183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1961
  5.0961  3.4533  3.4533  2.2091  2.2091  2.4426  2.3493  2.3493  2.1510  2.1510
  1.9966  1.5409  1.5409  1.1292  1.1292  1.3920  1.3920  1.3110  0.7002  0.7002
  0.9128  0.9128  0.7481  0.7481  0.6929  0.6929  0.6068  0.6068  0.0372  0.0372
  0.0151  0.0447  0.0447  0.0364  0.3647  0.3647  0.1731  0.1731  0.3026  0.3026
  0.5264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.13316674
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139006.04357740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96110530
  PAW double counting   =     14375.00523515   -14408.09313365
  entropy T*S    EENTRO =        -0.00824557
  eigenvalues    EBANDS =     -2042.25796191
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60109358 eV

  energy without entropy =     -313.59284801  energy(sigma->0) =     -313.59697079


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time      1.0066: real time      1.0125
    SETDIJ:  cpu time      0.0092: real time      0.0093
     EDDAV:  cpu time     51.4253: real time     51.8877
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7350: real time      2.7581
    MIXING:  cpu time      0.1546: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time     55.3316: real time     55.8241

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.2436198E-03  (-0.8386431E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6581856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.973798      0.000000     -1.843208 electrons x Angstroem
 Tr[quadrupol]     -1663.292573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.194618 eV
 added-field ion interaction         27.127012 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68732E-01    rms(broyden)= 0.68732E-01
  rms(prec ) = 0.82484E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1990
  5.1990  3.5659  3.5659  2.4204  2.3309  2.3309  2.1154  2.1154  2.1911  2.0120
  1.8446  1.8446  1.4956  1.4956  1.1710  1.1710  1.4447  0.8098  0.8098  1.0979
  1.0979  0.0392  0.0392  0.0179  0.0179  0.0517  0.1194  0.1735  0.1735  0.4117
  0.4117  0.3247  0.3247  0.5700  0.5700  0.6820  0.6820  0.8181  0.8181  0.7261
  0.7261  0.5306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.24205831
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139005.76990976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96246337
  PAW double counting   =     14375.30678849   -14408.39488549
  entropy T*S    EENTRO =        -0.00808456
  eigenvalues    EBANDS =     -2042.64208531
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60133720 eV

  energy without entropy =     -313.59325263  energy(sigma->0) =     -313.59729491


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time      1.0091: real time      1.0148
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time     50.9126: real time     51.3353
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7339: real time      2.7526
    MIXING:  cpu time      0.1576: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time     54.8250: real time     55.2730

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.7110556E-03  (-0.1565990E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6561587 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.985473      0.000000     -1.865305 electrons x Angstroem
 Tr[quadrupol]     -1663.357055

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199312 eV
 added-field ion interaction         27.452227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60479E-01    rms(broyden)= 0.60479E-01
  rms(prec ) = 0.71790E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2028
  4.7387  4.1799  3.4649  2.6148  2.6148  2.3678  2.3278  1.5302  1.5302  1.9237
  1.9237  1.7460  1.7460  1.7505  1.7505  1.4805  1.4805  0.9203  0.9203  0.9460
  0.9460  0.4604  0.4604  0.0096  0.0096  0.0420  0.0420  0.0385  0.1365  0.1890
  0.1890  0.3491  0.3491  0.4895  0.4895  0.6561  0.6561  0.8203  0.8203  0.7655
  0.6550  0.6550  0.5334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.56257872
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139005.39704251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96479462
  PAW double counting   =     14375.46833970   -14408.55608905
  entropy T*S    EENTRO =        -0.00876009
  eigenvalues    EBANDS =     -2043.33676529
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60062614 eV

  energy without entropy =     -313.59186605  energy(sigma->0) =     -313.59624609


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time      1.0089: real time      1.0148
    SETDIJ:  cpu time      0.0298: real time      0.0299
     EDDAV:  cpu time     57.7443: real time     58.2117
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      2.7389: real time      2.7644
    MIXING:  cpu time      0.1628: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time     61.6866: real time     62.1865

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.1100754E-02  (-0.1012570E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6542684 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.987006      0.000000     -1.868207 electrons x Angstroem
 Tr[quadrupol]     -1663.367799

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199933 eV
 added-field ion interaction         27.494938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49314E-01    rms(broyden)= 0.49314E-01
  rms(prec ) = 0.57628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2233
  4.8061  4.8061  3.2972  2.7253  2.7253  2.3377  2.3377  1.5416  1.5416  1.9190
  1.9190  1.7627  1.7627  1.7514  1.7514  1.4473  1.4473  0.9477  0.9477  1.2721
  0.6522  0.6522  0.9161  0.9161  0.0368  0.0368  0.0148  0.0148  0.0467  0.1363
  0.1844  0.1844  0.4337  0.4337  0.3596  0.3596  0.6143  0.6143  0.8215  0.7433
  0.7433  0.6684  0.6684  0.5251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.60466955
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139005.44257848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96632499
  PAW double counting   =     14375.48264717   -14408.57004850
  entropy T*S    EENTRO =        -0.00985147
  eigenvalues    EBANDS =     -2043.33300640
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59952539 eV

  energy without entropy =     -313.58967392  energy(sigma->0) =     -313.59459965


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time      1.0071: real time      1.0159
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time     56.3419: real time     56.8091
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7261: real time      2.7615
    MIXING:  cpu time      0.1513: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time     60.2367: real time     60.7524

 eigenvalue-minimisations  :  2412
 total energy-change (2. order) : 0.6820178E-03  (-0.6261615E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6523327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.989590      0.000000     -1.873098 electrons x Angstroem
 Tr[quadrupol]     -1663.368568

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200981 eV
 added-field ion interaction         27.566912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36832E-01    rms(broyden)= 0.36832E-01
  rms(prec ) = 0.41653E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2564
  4.2125  4.2125  2.9414  2.7416  2.7416  2.4038  2.4038  2.3137  1.3016  1.3016
  2.0657  1.8357  1.8357  1.8699  1.7089  1.7089  1.3210  1.1958  0.8525  0.8525
  1.0069  0.7878  0.7878  0.7989  0.7989  0.5691  0.5691  0.0071  0.0330  0.0330
  0.0691  0.1252  0.1252  0.1646  0.2890  0.2890  0.5353  0.5353  0.4551  0.4551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.67559529
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139005.18249760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96629643
  PAW double counting   =     14375.45441095   -14408.54130142
  entropy T*S    EENTRO =        -0.01109755
  eigenvalues    EBANDS =     -2043.66256724
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59884337 eV

  energy without entropy =     -313.58774582  energy(sigma->0) =     -313.59329459


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time      1.0055: real time      1.0129
    SETDIJ:  cpu time      0.0101: real time      0.0102
     EDDAV:  cpu time     56.9010: real time     57.4100
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7492: real time      2.7705
    MIXING:  cpu time      0.1449: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time     60.8114: real time     61.3500

 eigenvalue-minimisations  :  2428
 total energy-change (2. order) : 0.4048059E-03  (-0.6463859E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6472047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.001018      0.000000     -1.894729 electrons x Angstroem
 Tr[quadrupol]     -1663.395429

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205650 eV
 added-field ion interaction         27.885268 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22393E-01    rms(broyden)= 0.22392E-01
  rms(prec ) = 0.24638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2592
  4.1843  4.1843  3.0286  3.0286  2.8731  2.5992  2.5992  2.2280  1.8216  1.8216
  1.2696  1.2696  2.0407  1.7280  1.7280  1.6188  1.6188  1.1829  0.8551  0.8551
  0.9761  0.6032  0.6032  0.8104  0.8067  0.8067  0.7043  0.7043  0.0068  0.0333
  0.0333  0.1236  0.1236  0.0665  0.1501  0.3304  0.3304  0.2818  0.5504  0.5504
  0.4984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        73.98928282
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139004.31388528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.96782921
  PAW double counting   =     14375.42150797   -14408.50717856
  entropy T*S    EENTRO =        -0.01383892
  eigenvalues    EBANDS =     -2044.84447357
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59843856 eV

  energy without entropy =     -313.58459964  energy(sigma->0) =     -313.59151910


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time      1.0081: real time      1.0137
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     53.5969: real time     54.0378
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7364: real time      2.7545
    MIXING:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time     57.4927: real time     57.9581

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.4361924E-04  (-0.3240177E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6476609 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.007234      0.000000     -1.906494 electrons x Angstroem
 Tr[quadrupol]     -1663.443129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208212 eV
 added-field ion interaction         28.058420 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18275E-01    rms(broyden)= 0.18275E-01
  rms(prec ) = 0.19556E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2569
  4.2539  4.2539  3.0330  3.0330  2.6479  2.6479  2.4920  2.4920  1.9407  1.9407
  1.4005  1.4005  1.8067  1.8067  1.6626  1.6626  1.5434  1.2721  1.2721  0.8266
  0.8266  0.5035  0.5035  0.0071  0.0319  0.0319  0.0669  0.0873  0.2836  0.2836
  0.1524  0.2232  0.6913  0.6913  0.5724  0.5724  0.8010  0.7453  0.7453  0.6831
  0.4133  0.4856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.15987227
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139004.34329677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97030098
  PAW double counting   =     14375.61788285   -14408.70371241
  entropy T*S    EENTRO =        -0.01350820
  eigenvalues    EBANDS =     -2044.98833867
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59848218 eV

  energy without entropy =     -313.58497398  energy(sigma->0) =     -313.59172808


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time      1.0083: real time      1.0138
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time     54.3609: real time     54.7867
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7493: real time      2.7664
    MIXING:  cpu time      0.1578: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time     58.2865: real time     58.7358

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.1080202E-03  (-0.6369748E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479151 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.010129      0.000000     -1.911975 electrons x Angstroem
 Tr[quadrupol]     -1663.465150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209411 eV
 added-field ion interaction         28.139079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16722E-01    rms(broyden)= 0.16722E-01
  rms(prec ) = 0.17514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2590
  4.2764  4.2764  3.0217  3.0217  2.5837  2.5837  2.5935  2.5935  1.4483  1.4483
  1.9207  1.9207  2.0154  1.8406  1.6055  1.6055  1.5193  1.5193  0.9041  0.9041
  0.9282  0.9282  0.7868  0.7868  0.0069  0.0305  0.0305  0.1478  0.1478  0.0658
  0.5556  0.5556  0.7766  0.7569  0.7569  0.1484  0.3522  0.3522  0.5339  0.5339
  0.4399  0.4399  0.4718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.23933301
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139004.38737652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97136088
  PAW double counting   =     14375.87422531   -14408.96029818
  entropy T*S    EENTRO =        -0.01330837
  eigenvalues    EBANDS =     -2045.02484408
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59859020 eV

  energy without entropy =     -313.58528183  energy(sigma->0) =     -313.59193602


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time      1.0077: real time      1.0211
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     51.5466: real time     51.9471
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7258: real time      2.7433
    MIXING:  cpu time      0.1635: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time     55.4480: real time     55.8804

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.2420435E-03  (-0.5920523E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6483849 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016070      0.000000     -1.923219 electrons x Angstroem
 Tr[quadrupol]     -1663.492059

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.211881 eV
 added-field ion interaction         28.304564 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14408E-01    rms(broyden)= 0.14408E-01
  rms(prec ) = 0.14649E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2843
  4.4353  4.4353  3.2570  3.2570  2.6961  2.6961  2.4792  2.4792  1.4367  1.4367
  2.1997  1.7195  1.7195  1.7108  1.7108  1.8577  1.7826  1.7826  1.0584  1.0584
  0.9449  0.9449  0.5402  0.5402  0.0069  0.0298  0.0298  0.0642  0.1610  0.1610
  0.1413  0.3362  0.3362  0.7297  0.7297  0.7702  0.7702  0.7694  0.5793  0.5793
  0.3627  0.6934  0.5398  0.5398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.40234784
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139004.19705644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97324336
  PAW double counting   =     14376.15303542   -14409.23907147
  entropy T*S    EENTRO =        -0.01291482
  eigenvalues    EBANDS =     -2045.38073389
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59883224 eV

  energy without entropy =     -313.58591742  energy(sigma->0) =     -313.59237483


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time      1.0089: real time      1.0143
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time     53.8059: real time     54.2448
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7422: real time      2.7629
    MIXING:  cpu time      0.1550: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time     57.7217: real time     58.1876

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.1082969E-03  (-0.6668469E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6480997 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019659      0.000000     -1.930013 electrons x Angstroem
 Tr[quadrupol]     -1663.500775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.213380 eV
 added-field ion interaction         28.404545 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12846E-01    rms(broyden)= 0.12846E-01
  rms(prec ) = 0.13116E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2404
  4.2967  3.1324  3.1324  2.5849  2.5849  2.5005  2.4621  1.9815  1.9815  1.8642
  1.8642  1.5986  1.5986  1.7139  1.0788  1.0788  1.4195  1.2816  1.2816  1.0515
  0.0035  0.0718  0.0718  0.0374  0.8932  0.8932  0.7193  0.7193  0.1218  0.1760
  0.5301  0.5301  0.3608  0.3608  0.4807  0.4807  0.5578  0.5578  0.8156  0.7458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.50082857
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139004.02586353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97440181
  PAW double counting   =     14376.22343706   -14409.30929508
  entropy T*S    EENTRO =        -0.01294270
  eigenvalues    EBANDS =     -2045.65182444
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59894054 eV

  energy without entropy =     -313.58599784  energy(sigma->0) =     -313.59246919


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time      0.9822: real time      0.9877
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time     56.1956: real time     56.6789
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.8702: real time      2.8927
    MIXING:  cpu time      0.1486: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time     60.2069: real time     60.7191

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.2631653E-03  (-0.2812256E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6458630 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.026506      0.000000     -1.942972 electrons x Angstroem
 Tr[quadrupol]     -1663.517287

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.216256 eV
 added-field ion interaction         28.595279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20441E-01    rms(broyden)= 0.20441E-01
  rms(prec ) = 0.24481E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2543
  4.3137  3.4135  3.4135  2.7802  2.4831  2.2661  2.2661  2.1904  2.1904  1.9685
  1.9685  1.7152  1.7152  1.1286  1.1286  1.6120  1.4416  1.2745  1.2745  1.0074
  1.0074  0.0058  0.0600  0.0600  0.0443  0.7256  0.7256  0.8414  0.8414  0.1225
  0.1741  0.3629  0.3629  0.6967  0.6967  0.7330  0.4569  0.4569  0.3849  0.5588
  0.5588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.68868738
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139003.67253562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97735311
  PAW double counting   =     14376.33174620   -14409.41685498
  entropy T*S    EENTRO =        -0.01387530
  eigenvalues    EBANDS =     -2046.19604225
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59920371 eV

  energy without entropy =     -313.58532841  energy(sigma->0) =     -313.59226606


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time      1.2685: real time      1.2755
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     52.5092: real time     52.9331
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.7633: real time      2.7814
    MIXING:  cpu time      0.1524: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time     56.6983: real time     57.1482

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.2133708E-04  (-0.6268170E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6464616 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027379      0.000000     -1.944625 electrons x Angstroem
 Tr[quadrupol]     -1663.521858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.216624 eV
 added-field ion interaction         28.619607 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16190E-01    rms(broyden)= 0.16190E-01
  rms(prec ) = 0.18962E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2401
  4.2298  3.4614  3.4614  2.6936  2.5789  2.2491  2.2491  2.1759  2.1460  2.1460
  1.8610  1.7168  1.7168  1.6097  1.1526  1.1526  1.4454  1.1830  1.1830  0.0048
  0.0342  0.0715  0.0715  1.0346  1.0346  0.8837  0.8837  0.7768  0.7768  0.1222
  0.2688  0.2688  0.2631  0.3819  0.3819  0.5040  0.5040  0.6046  0.6046  0.7921
  0.7191  0.6827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.71264748
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139003.67882545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97741521
  PAW double counting   =     14376.30060247   -14409.38581454
  entropy T*S    EENTRO =        -0.01357626
  eigenvalues    EBANDS =     -2046.21399171
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59922504 eV

  energy without entropy =     -313.58564878  energy(sigma->0) =     -313.59243691


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time      0.9825: real time      0.9883
    SETDIJ:  cpu time      0.0088: real time      0.0088
     EDDAV:  cpu time     46.2369: real time     46.6019
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7323: real time      2.7498
    MIXING:  cpu time      0.1596: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time     50.1206: real time     50.5097

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.9195534E-04  (-0.3052214E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6468548 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.029012      0.000000     -1.947716 electrons x Angstroem
 Tr[quadrupol]     -1663.523127

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217313 eV
 added-field ion interaction         28.665096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13635E-01    rms(broyden)= 0.13635E-01
  rms(prec ) = 0.15547E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2534
  4.1268  3.5086  3.5086  2.8028  2.6972  2.4028  2.4028  2.1132  1.9816  1.9816
  1.8822  1.8625  1.7516  1.7516  1.5209  1.2986  1.2986  1.0557  1.0557  1.1449
  1.1449  0.0052  0.0697  0.0697  0.0368  0.9272  0.9272  0.6906  0.6906  0.7966
  0.7966  0.1217  0.2051  0.3434  0.3434  0.4262  0.4262  0.7864  0.7472  0.5057
  0.5057  0.5898  0.5898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.75744716
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139003.54739543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97695207
  PAW double counting   =     14376.34135657   -14409.42662880
  entropy T*S    EENTRO =        -0.01337472
  eigenvalues    EBANDS =     -2046.38999161
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59931700 eV

  energy without entropy =     -313.58594228  energy(sigma->0) =     -313.59262964


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time      0.9838: real time      0.9895
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     47.7960: real time     48.2044
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7466: real time      2.7637
    MIXING:  cpu time      0.1642: real time      0.1650
    --------------------------------------------
      LOOP:  cpu time     51.6978: real time     52.1299

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1452659E-03  (-0.4545953E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6471897 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031149      0.000000     -1.951761 electrons x Angstroem
 Tr[quadrupol]     -1663.520322

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218216 eV
 added-field ion interaction         28.724618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11801E-01    rms(broyden)= 0.11801E-01
  rms(prec ) = 0.13035E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2711
  4.3818  3.5729  3.5729  2.8139  2.5110  2.5110  2.3906  2.3906  2.1330  2.1330
  1.8628  1.8077  1.8077  1.4420  1.4420  1.4529  1.4529  0.9756  0.9756  1.1999
  1.1999  1.0918  0.0094  0.0698  0.0698  0.0344  0.9270  0.9270  0.7417  0.7417
  0.1215  0.2175  0.3322  0.3322  0.3986  0.3986  0.5143  0.5143  0.6017  0.6017
  0.8348  0.8348  0.7910  0.7910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.81606616
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139003.35846086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97634049
  PAW double counting   =     14376.40899392   -14409.49424442
  entropy T*S    EENTRO =        -0.01320982
  eigenvalues    EBANDS =     -2046.63726551
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59946227 eV

  energy without entropy =     -313.58625245  energy(sigma->0) =     -313.59285736


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time      0.9843: real time      0.9900
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     45.7295: real time     46.0806
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      2.7269: real time      2.7449
    MIXING:  cpu time      0.1526: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time     49.6031: real time     49.9787

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.9546456E-04  (-0.4549535E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6474820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032953      0.000000     -1.955176 electrons x Angstroem
 Tr[quadrupol]     -1663.512226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218981 eV
 added-field ion interaction         28.774878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10163E-01    rms(broyden)= 0.10163E-01
  rms(prec ) = 0.10867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2418
  3.8584  2.6424  2.6424  2.7861  2.6816  2.2963  2.2963  2.1315  1.8654  1.8654
  1.9197  1.8578  1.8578  1.6509  1.6509  1.1567  1.1567  0.0052  0.0414  0.7879
  0.7879  1.0887  1.0887  0.0880  0.1326  0.3753  0.3753  0.7272  0.7272  0.8737
  0.8737  0.7508  0.7508  0.3537  0.3537  0.5680  0.5680  0.5895  0.7333  0.7167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.86556204
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139003.17890052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97590774
  PAW double counting   =     14376.38382307   -14409.46900423
  entropy T*S    EENTRO =        -0.01304806
  eigenvalues    EBANDS =     -2046.86621554
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59955773 eV

  energy without entropy =     -313.58650967  energy(sigma->0) =     -313.59303370


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time      0.9982: real time      1.0040
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time     59.2096: real time     59.6679
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7475: real time      2.7713
    MIXING:  cpu time      0.1480: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time     63.1075: real time     63.5963

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.1961559E-03  (-0.1294727E-03)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479711 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039898      0.000000     -1.968322 electrons x Angstroem
 Tr[quadrupol]     -1663.426628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221935 eV
 added-field ion interaction         28.968348 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69241E-02    rms(broyden)= 0.69241E-02
  rms(prec ) = 0.75884E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2393
  3.8909  3.0082  2.5941  2.5941  2.5472  2.2259  2.2259  2.2232  2.0201  2.0201
  1.9331  1.9331  1.7912  1.5761  1.5761  1.3866  1.3866  0.0052  0.0364  0.3092
  0.3092  0.1236  0.1236  0.8052  0.8052  1.1388  0.8040  0.8040  0.3800  0.3800
  1.0187  0.9125  0.9125  0.3784  0.6858  0.6858  0.5802  0.5802  0.7769  0.6624
  0.6624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.05607751
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.07175974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97616537
  PAW double counting   =     14375.94372936   -14409.02663432
  entropy T*S    EENTRO =        -0.01295098
  eigenvalues    EBANDS =     -2048.16669885
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59975389 eV

  energy without entropy =     -313.58680291  energy(sigma->0) =     -313.59327840


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time      0.9869: real time      0.9941
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time     53.9601: real time     54.3967
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7271: real time      2.7446
    MIXING:  cpu time      0.1533: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time     57.8386: real time     58.3006

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.1238334E-04  (-0.1949443E-04)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6482082 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.039480      0.000000     -1.967529 electrons x Angstroem
 Tr[quadrupol]     -1663.416209

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221757 eV
 added-field ion interaction         28.956690 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66299E-02    rms(broyden)= 0.66299E-02
  rms(prec ) = 0.71145E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2419
  4.1337  3.2840  2.6993  2.6993  2.3963  2.2743  2.2743  2.2453  2.0940  1.9990
  1.9990  1.8703  1.8703  1.5521  1.5521  1.3258  1.3258  1.2666  0.8783  0.8783
  0.3538  0.3538  0.0064  0.0345  0.0772  0.7714  0.7714  1.0236  0.1336  0.4797
  0.4797  0.8881  0.8881  0.3397  0.3397  0.6829  0.6829  0.5751  0.5751  0.7745
  0.6546  0.6546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.04459753
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.09688341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97572877
  PAW double counting   =     14376.03198853   -14409.11494976
  entropy T*S    EENTRO =        -0.01291371
  eigenvalues    EBANDS =     -2048.12965199
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59976627 eV

  energy without entropy =     -313.58685256  energy(sigma->0) =     -313.59330941


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time      0.9890: real time      0.9946
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time     49.9939: real time     50.4252
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7503: real time      2.7675
    MIXING:  cpu time      0.1558: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time     53.8994: real time     54.3543

 eigenvalue-minimisations  :  2028
 total energy-change (2. order) :-0.1107476E-03  (-0.1184646E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6481744 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040796      0.000000     -1.970021 electrons x Angstroem
 Tr[quadrupol]     -1663.409534

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222319 eV
 added-field ion interaction         28.993367 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64746E-02    rms(broyden)= 0.64746E-02
  rms(prec ) = 0.69613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2712
  4.4955  3.5684  2.5240  2.5240  2.3829  2.3829  2.4247  2.2501  2.1636  2.1636
  1.9786  1.8994  1.8994  1.6405  1.6405  1.3701  1.3701  1.3528  1.1125  1.1125
  0.7457  0.7457  0.0058  0.0485  0.3802  0.3802  0.0844  0.1258  0.7186  0.7186
  0.8021  0.8021  0.9194  0.8797  0.3597  0.3597  0.6830  0.6830  0.5541  0.5541
  0.4887  0.7223  0.6437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.08071248
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.00830017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97536328
  PAW double counting   =     14376.12815397   -14409.21127510
  entropy T*S    EENTRO =        -0.01292203
  eigenvalues    EBANDS =     -2048.25392720
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59987702 eV

  energy without entropy =     -313.58695498  energy(sigma->0) =     -313.59341600


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time      0.9924: real time      0.9981
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time     53.0678: real time     53.4919
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7307: real time      2.7504
    MIXING:  cpu time      0.1592: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time     56.9625: real time     57.4131

 eigenvalue-minimisations  :  2212
 total energy-change (2. order) :-0.3054788E-03  (-0.7218360E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6471311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.044044      0.000000     -1.976169 electrons x Angstroem
 Tr[quadrupol]     -1663.384662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223708 eV
 added-field ion interaction         29.083847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12589E-01    rms(broyden)= 0.12589E-01
  rms(prec ) = 0.14797E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2859
  4.6995  3.6945  2.5831  2.5831  2.4181  2.4181  2.4381  2.2852  2.2032  2.2032
  1.9787  1.9072  1.9072  1.6197  1.6197  1.4824  1.4824  0.9312  0.9312  1.2857
  1.1466  1.1466  0.0049  0.0487  0.0568  0.1282  0.7391  0.7391  0.3930  0.3930
  0.8129  0.8129  0.3483  0.3483  0.8831  0.8831  0.5561  0.5561  0.7390  0.7390
  0.5257  0.6951  0.6062  0.6062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.16980265
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139001.77074569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97407705
  PAW double counting   =     14376.25333046   -14409.33677616
  entropy T*S    EENTRO =        -0.01338588
  eigenvalues    EBANDS =     -2048.57880269
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60018250 eV

  energy without entropy =     -313.58679662  energy(sigma->0) =     -313.59348956


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time      0.9895: real time      0.9965
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time     53.7708: real time     54.2157
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      2.7472: real time      2.7646
    MIXING:  cpu time      0.1542: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time     57.6738: real time     58.1442

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.7914518E-04  (-0.1559266E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479354 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.045582      0.000000     -1.979080 electrons x Angstroem
 Tr[quadrupol]     -1663.373049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.224368 eV
 added-field ion interaction         29.126681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49101E-02    rms(broyden)= 0.49101E-02
  rms(prec ) = 0.54172E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3029
  4.9647  3.3970  2.7186  2.7186  2.6470  2.2990  2.2570  2.2570  2.1461  1.9943
  1.8060  1.7467  1.7467  1.3622  1.3622  0.0046  0.0416  1.2514  1.2514  1.2409
  0.1124  1.0563  1.0563  0.2557  0.3583  0.3583  0.5731  0.5731  0.9876  0.9876
  0.8566  0.8566  0.7087  0.7087  0.7343  0.4832  0.5975  0.5975  0.5208  0.5208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.21197757
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139001.72047095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97420473
  PAW double counting   =     14376.33925609   -14409.42285154
  entropy T*S    EENTRO =        -0.01293063
  eigenvalues    EBANDS =     -2048.67176468
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60026164 eV

  energy without entropy =     -313.58733101  energy(sigma->0) =     -313.59379633


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time      0.9900: real time      0.9957
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time     46.3587: real time     46.7256
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7441: real time      2.7612
    MIXING:  cpu time      0.1426: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time     50.2466: real time     50.6372

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.6601686E-04  (-0.1145208E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6486241 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.044553      0.000000     -1.977132 electrons x Angstroem
 Tr[quadrupol]     -1663.357878

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223926 eV
 added-field ion interaction         29.098012 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32070E-02    rms(broyden)= 0.32069E-02
  rms(prec ) = 0.39423E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3183
  5.0758  3.3708  2.8049  2.8049  2.7937  2.3026  2.2042  2.2042  2.1399  2.1399
  1.8339  1.8339  1.8066  1.5104  1.5104  0.0064  0.0481  0.1105  1.2819  1.2819
  1.1461  1.1461  0.3106  0.3106  0.2882  0.5789  0.5789  1.1128  1.0302  0.9236
  0.9236  0.6934  0.6934  0.8741  0.8741  0.5168  0.5168  0.5720  0.5720  0.5595
  0.7640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.18374983
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139001.86185770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97466131
  PAW double counting   =     14376.47069968   -14409.55445445
  entropy T*S    EENTRO =        -0.01257582
  eigenvalues    EBANDS =     -2048.50273623
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60019562 eV

  energy without entropy =     -313.58761980  energy(sigma->0) =     -313.59390771


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time      0.9901: real time      0.9960
    SETDIJ:  cpu time      0.0098: real time      0.0099
     EDDAV:  cpu time     49.9579: real time     50.3628
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7562: real time      2.7734
    MIXING:  cpu time      0.1496: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time     53.8644: real time     54.3021

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1224265E-03  (-0.8573658E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6478602 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.042654      0.000000     -1.973539 electrons x Angstroem
 Tr[quadrupol]     -1663.345223

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223113 eV
 added-field ion interaction         29.045129 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54495E-02    rms(broyden)= 0.54495E-02
  rms(prec ) = 0.60831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3284
  5.1339  3.3621  2.8786  2.8786  2.9295  2.4541  2.2950  2.1909  2.1909  2.2182
  1.8958  1.8958  1.7369  1.5135  1.3675  1.3675  1.2418  1.2418  1.2892  1.0558
  1.0558  0.0050  0.0329  0.0851  1.1527  0.5495  0.5495  0.3271  0.3271  0.2908
  0.8287  0.8287  0.7116  0.7116  0.8128  0.8128  0.4735  0.5426  0.5426  0.7626
  0.6263  0.6263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.13167967
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.07238039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97505934
  PAW double counting   =     14376.43762398   -14409.52131783
  entropy T*S    EENTRO =        -0.01297302
  eigenvalues    EBANDS =     -2048.24008271
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60007320 eV

  energy without entropy =     -313.58710018  energy(sigma->0) =     -313.59358669


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time      0.9895: real time      0.9965
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time     44.6404: real time     45.0142
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7407: real time      2.7585
    MIXING:  cpu time      0.1488: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time     48.5304: real time     48.9297

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.6511851E-04  (-0.2966150E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6482039 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.041819      0.000000     -1.971957 electrons x Angstroem
 Tr[quadrupol]     -1663.337352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222756 eV
 added-field ion interaction         29.021855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28738E-02    rms(broyden)= 0.28738E-02
  rms(prec ) = 0.30000E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3347
  5.2676  3.3821  2.9006  2.9006  2.9348  2.4361  2.3902  2.2417  2.2417  2.2054
  1.9185  1.8850  1.6625  1.6625  1.3326  1.3326  1.3736  1.3736  1.0763  1.0763
  1.1956  1.1956  0.0071  0.0334  0.0867  0.4915  0.4915  0.2600  0.3592  0.3592
  0.7676  0.7676  0.8991  0.8991  0.8396  0.8396  0.6739  0.6739  0.5386  0.5386
  0.5129  0.7627  0.6042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.10876371
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.20328485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97565763
  PAW double counting   =     14376.41851040   -14409.50219719
  entropy T*S    EENTRO =        -0.01276501
  eigenvalues    EBANDS =     -2048.08701053
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.60000808 eV

  energy without entropy =     -313.58724307  energy(sigma->0) =     -313.59362557


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time      0.9914: real time      0.9969
    SETDIJ:  cpu time      0.0102: real time      0.0102
     EDDAV:  cpu time     41.2806: real time     41.6066
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7470: real time      2.7646
    MIXING:  cpu time      0.1612: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time     45.1909: real time     45.5416

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.6331765E-04  (-0.1547124E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6483218 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.040925      0.000000     -1.970264 electrons x Angstroem
 Tr[quadrupol]     -1663.328623

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222374 eV
 added-field ion interaction         28.996942 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24172E-02    rms(broyden)= 0.24172E-02
  rms(prec ) = 0.26795E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3877
  6.3021  3.9938  3.1820  2.8274  2.8274  2.4562  2.4562  2.2961  2.2961  2.2014
  2.2014  1.9116  1.6972  1.6651  1.6651  1.3461  1.3461  1.3494  1.3494  0.0055
  0.0527  0.0852  1.0803  1.0803  0.2644  0.5329  0.5329  0.3658  0.3658  1.0956
  1.0956  0.6680  0.6680  0.7578  0.7578  0.4818  0.5377  0.5377  0.8824  0.8824
  0.7983  0.7983  0.6082  0.7526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        75.08423317
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.31034222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97606819
  PAW double counting   =     14376.40631946   -14409.49001609
  entropy T*S    EENTRO =        -0.01267992
  eigenvalues    EBANDS =     -2047.95584512
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59994476 eV

  energy without entropy =     -313.58726484  energy(sigma->0) =     -313.59360480


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time      0.9935: real time      1.0003
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time     43.1703: real time     43.5235
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7282: real time      2.7454
    MIXING:  cpu time      0.1542: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time     47.0598: real time     47.4378

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2342557E-03  (-0.6900379E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6482110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037793      0.000000     -1.964336 electrons x Angstroem
 Tr[quadrupol]     -1663.302574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.221037 eV
 added-field ion interaction         28.909691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20912E-02    rms(broyden)= 0.20912E-02
  rms(prec ) = 0.22459E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4083
  6.5221  3.6694  3.0028  2.6285  2.3762  2.3191  2.3191  2.1898  2.0770  2.0770
  2.0583  1.7952  1.7952  1.6652  1.6652  1.6131  0.0057  1.3241  1.3241  0.0973
  0.1293  1.0825  1.0825  1.1339  1.0807  0.9440  0.9440  0.5753  0.5753  0.2898
  0.4275  0.4275  0.5176  0.5176  0.5062  0.6255  0.6255  0.7696  0.7696  0.7836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.99831773
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.57273230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97650773
  PAW double counting   =     14376.33290931   -14409.41653045
  entropy T*S    EENTRO =        -0.01271147
  eigenvalues    EBANDS =     -2047.60778882
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59971051 eV

  energy without entropy =     -313.58699904  energy(sigma->0) =     -313.59335477


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time      0.9945: real time      1.0001
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time     49.3746: real time     49.7994
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7303: real time      2.7548
    MIXING:  cpu time      0.1508: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time     53.2621: real time     53.7180

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.2244789E-03  (-0.1737953E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6475258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.034813      0.000000     -1.958697 electrons x Angstroem
 Tr[quadrupol]     -1663.274712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219770 eV
 added-field ion interaction         28.826700 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68204E-02    rms(broyden)= 0.68204E-02
  rms(prec ) = 0.80114E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4119
  6.5162  3.6277  3.0772  2.6344  2.2328  2.2328  2.3157  2.3157  2.2585  2.1574
  2.0575  1.8771  1.8771  1.6118  1.6118  1.6265  1.2772  1.2772  1.4730  0.0048
  1.2276  1.2276  1.1442  0.1089  0.2248  0.2248  0.8725  0.8725  0.3030  0.4399
  0.4399  0.6440  0.6440  0.6171  0.6171  0.5660  0.5660  0.7962  0.7962  0.7469
  0.7469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.91659410
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.64922408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97556939
  PAW double counting   =     14376.30590145   -14409.38934109
  entropy T*S    EENTRO =        -0.01312187
  eigenvalues    EBANDS =     -2047.44818168
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59948603 eV

  energy without entropy =     -313.58636416  energy(sigma->0) =     -313.59292509


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time      0.9955: real time      1.0024
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time     46.3937: real time     46.8037
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7212: real time      2.7415
    MIXING:  cpu time      0.1516: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time     50.2762: real time     50.7156

 eigenvalue-minimisations  :  1876
 total energy-change (2. order) : 0.8510878E-04  (-0.9655305E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6476846 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033820      0.000000     -1.956817 electrons x Angstroem
 Tr[quadrupol]     -1663.255957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219348 eV
 added-field ion interaction         28.799026 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47658E-02    rms(broyden)= 0.47658E-02
  rms(prec ) = 0.55774E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4196
  6.5821  3.6500  3.1705  2.5833  2.3025  2.3025  2.3578  2.3578  2.2606  2.1909
  2.1421  1.5318  1.5318  1.8146  1.8146  1.6564  1.6564  1.5422  1.5422  0.0060
  1.2147  1.2147  0.1234  0.1564  1.1397  0.8412  0.8412  0.9178  0.9178  0.2696
  0.4001  0.4001  0.6325  0.6325  0.4905  0.4905  0.5676  0.5676  0.6902  0.6902
  0.7143  0.7143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88934246
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.69770136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97546122
  PAW double counting   =     14376.26824945   -14409.35157778
  entropy T*S    EENTRO =        -0.01301994
  eigenvalues    EBANDS =     -2047.37247273
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59940092 eV

  energy without entropy =     -313.58638097  energy(sigma->0) =     -313.59289095


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time      0.9987: real time      1.0056
    SETDIJ:  cpu time      0.0080: real time      0.0080
     EDDAV:  cpu time     50.0602: real time     50.4721
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      2.7633: real time      2.7804
    MIXING:  cpu time      0.1580: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time     53.9895: real time     54.4262

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.1019087E-04  (-0.4618797E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479849 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033740      0.000000     -1.956666 electrons x Angstroem
 Tr[quadrupol]     -1663.245670

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219315 eV
 added-field ion interaction         28.796809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15122E-02    rms(broyden)= 0.15122E-02
  rms(prec ) = 0.16613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4293
  6.6749  3.7269  3.2202  2.6397  2.4235  2.4235  2.3115  2.3115  2.2745  2.2745
  2.1218  1.9399  1.9399  1.8466  1.6256  1.6256  1.6550  1.5778  0.0060  1.2582
  1.2582  1.1327  1.1327  0.1265  0.9530  0.9530  0.8575  0.8575  0.2588  0.2588
  0.2997  0.4487  0.4487  0.6322  0.6322  0.7974  0.7974  0.5395  0.5395  0.5962
  0.5962  0.7337  0.7337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88715842
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.68584360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97548544
  PAW double counting   =     14376.26945106   -14409.35280171
  entropy T*S    EENTRO =        -0.01282773
  eigenvalues    EBANDS =     -2047.38233036
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59939073 eV

  energy without entropy =     -313.58656300  energy(sigma->0) =     -313.59297686


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time      0.9983: real time      1.0040
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     42.2873: real time     42.6308
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      2.7252: real time      2.7416
    MIXING:  cpu time      0.1627: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time     46.1846: real time     46.5509

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.9915593E-05  (-0.2026520E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479906 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033580      0.000000     -1.956362 electrons x Angstroem
 Tr[quadrupol]     -1663.233645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219247 eV
 added-field ion interaction         28.792342 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81829E-03    rms(broyden)= 0.81828E-03
  rms(prec ) = 0.89675E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4391
  6.6729  3.9123  3.1147  2.5779  2.5779  2.6318  2.5532  2.2883  2.2883  2.2506
  2.1254  2.0680  1.8520  1.8520  1.6044  1.6044  1.6736  1.5735  1.3935  1.3935
  0.0060  0.1307  1.1558  1.0636  1.0636  0.9719  0.9719  0.8570  0.8570  0.2693
  0.2693  0.2943  0.6309  0.6309  0.4522  0.4522  0.7648  0.7648  0.7121  0.7121
  0.5939  0.5939  0.5460  0.5460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.88275948
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.69176190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97545461
  PAW double counting   =     14376.24563685   -14409.32901099
  entropy T*S    EENTRO =        -0.01280128
  eigenvalues    EBANDS =     -2047.37197535
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59938081 eV

  energy without entropy =     -313.58657953  energy(sigma->0) =     -313.59298017


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time      0.9991: real time      1.0047
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time     42.6028: real time     42.9530
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7540: real time      2.7707
    MIXING:  cpu time      0.1527: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time     46.5178: real time     46.8911

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1410891E-04  (-0.1762349E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6481379 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033323      0.000000     -1.955875 electrons x Angstroem
 Tr[quadrupol]     -1663.223319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219137 eV
 added-field ion interaction         28.785175 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10242E-02    rms(broyden)= 0.10242E-02
  rms(prec ) = 0.12908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4527
  6.7530  3.7723  2.8585  2.3608  2.3608  2.4551  2.0950  2.0950  2.2682  2.1882
  2.1882  2.0559  2.0559  1.7409  0.0060  1.6062  1.4836  1.4836  0.1317  1.3069
  1.3069  1.1080  1.1080  0.2923  0.2923  0.6122  0.6122  1.1117  0.8808  0.8808
  0.4418  0.4418  0.6408  0.6408  0.7328  0.7328  0.6423  0.6423  0.8613  0.8613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.87570232
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.67681115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97549227
  PAW double counting   =     14376.23756572   -14409.32099332
  entropy T*S    EENTRO =        -0.01270338
  eigenvalues    EBANDS =     -2047.37993692
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59936670 eV

  energy without entropy =     -313.58666332  energy(sigma->0) =     -313.59301501


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time      1.0021: real time      1.0077
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     42.0427: real time     42.3765
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7228: real time      2.7399
    MIXING:  cpu time      0.1415: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time     45.9156: real time     46.2734

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.4364996E-04  (-0.1534447E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6482559 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032635      0.000000     -1.954573 electrons x Angstroem
 Tr[quadrupol]     -1663.219799

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218846 eV
 added-field ion interaction         28.766010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18138E-02    rms(broyden)= 0.18138E-02
  rms(prec ) = 0.22810E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4601
  6.7353  4.1211  2.8234  2.4463  2.4463  2.4804  2.3999  2.1505  2.1505  2.2308
  2.1862  2.1862  1.8877  1.8877  0.0060  1.6091  1.5029  1.5029  1.4062  0.1284
  1.1733  1.1733  0.2990  0.2990  1.1957  1.1173  0.6086  0.6086  0.4285  0.4285
  0.8651  0.8651  0.8654  0.8654  0.6453  0.6453  0.6832  0.6832  0.6134  0.6754
  0.8385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.85682898
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.67941751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97564333
  PAW double counting   =     14376.23907542   -14409.32254290
  entropy T*S    EENTRO =        -0.01264697
  eigenvalues    EBANDS =     -2047.35858117
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59932305 eV

  energy without entropy =     -313.58667608  energy(sigma->0) =     -313.59299957


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time      0.9978: real time      1.0038
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time     38.5008: real time     38.8120
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7502: real time      2.7680
    MIXING:  cpu time      0.1513: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time     42.4119: real time     42.7476

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) : 0.3039066E-04  (-0.4201631E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6482789 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032168      0.000000     -1.953690 electrons x Angstroem
 Tr[quadrupol]     -1663.215391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218648 eV
 added-field ion interaction         28.753018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19585E-02    rms(broyden)= 0.19585E-02
  rms(prec ) = 0.24658E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4776
  7.0943  4.1762  2.8209  2.7397  2.4425  2.4425  2.2994  2.2994  2.2798  2.1457
  2.1457  2.1678  1.9043  1.9043  1.6288  1.6288  0.0062  1.3841  1.3841  1.4229
  1.4229  0.1356  1.3082  0.2841  0.2841  0.6710  0.6710  1.1125  0.4341  0.4341
  0.8220  0.8220  0.6337  0.6337  0.6019  0.6019  0.7522  0.7522  0.8754  0.8754
  0.8069  0.8069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.84403469
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.68989490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97581552
  PAW double counting   =     14376.24742995   -14409.33094184
  entropy T*S    EENTRO =        -0.01263638
  eigenvalues    EBANDS =     -2047.33541746
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59929266 eV

  energy without entropy =     -313.58665628  energy(sigma->0) =     -313.59297447


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time      0.9966: real time      1.0024
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time     38.3465: real time     38.6469
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7221: real time      2.7395
    MIXING:  cpu time      0.1589: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time     42.2358: real time     42.5603

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.1916973E-04  (-0.4708546E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6482600 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031845      0.000000     -1.953078 electrons x Angstroem
 Tr[quadrupol]     -1663.210497

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218511 eV
 added-field ion interaction         28.744008 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18182E-02    rms(broyden)= 0.18182E-02
  rms(prec ) = 0.22922E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5089
  7.6187  4.3767  2.8324  2.8324  2.8203  2.3644  2.3644  2.4449  2.1544  2.1544
  2.2304  2.0561  2.0561  1.9533  1.8035  1.7917  0.0062  1.4822  1.4822  0.1419
  1.4291  0.2735  0.2735  1.2713  1.2713  0.9173  0.9173  1.0993  0.6702  0.6702
  0.4362  0.4362  0.7859  0.7859  0.6355  0.6355  0.6035  0.6035  0.7405  0.7405
  0.9053  0.9079  0.9079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.83516109
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.66957172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97596820
  PAW double counting   =     14376.27876954   -14409.36231222
  entropy T*S    EENTRO =        -0.01264547
  eigenvalues    EBANDS =     -2047.34696068
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59927349 eV

  energy without entropy =     -313.58662802  energy(sigma->0) =     -313.59295076


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time      0.9947: real time      1.0004
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time     38.3256: real time     38.6247
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7324: real time      2.7510
    MIXING:  cpu time      0.1623: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time     42.2282: real time     42.5523

 eigenvalue-minimisations  :  1404
 total energy-change (2. order) : 0.3086022E-04  (-0.3440471E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6482372 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031387      0.000000     -1.952212 electrons x Angstroem
 Tr[quadrupol]     -1663.204521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218317 eV
 added-field ion interaction         28.731256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16175E-02    rms(broyden)= 0.16175E-02
  rms(prec ) = 0.20427E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5218
  7.9409  4.4320  2.9251  2.9251  2.8212  2.4243  2.4243  2.3854  2.3854  2.2138
  2.1272  1.9998  1.9998  1.9618  1.9618  1.7047  1.7047  0.0062  1.5127  1.4553
  1.4553  0.1535  0.2741  0.2741  1.1999  1.0636  1.0636  0.9384  0.9384  0.3894
  0.3894  0.6738  0.6738  0.8859  0.8859  0.7903  0.7903  0.6018  0.6018  0.6167
  0.6167  0.7475  0.7475  0.8774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.82260298
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.65047557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97605034
  PAW double counting   =     14376.29061598   -14409.37416070
  entropy T*S    EENTRO =        -0.01265911
  eigenvalues    EBANDS =     -2047.35353430
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59924263 eV

  energy without entropy =     -313.58658352  energy(sigma->0) =     -313.59291308


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time      0.9941: real time      1.0001
    SETDIJ:  cpu time      0.0127: real time      0.0129
     EDDAV:  cpu time     37.8853: real time     38.1758
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      2.7393: real time      2.7563
    MIXING:  cpu time      0.1442: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time     41.7764: real time     42.0915

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.1906947E-04  (-0.2596331E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6482303 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031094      0.000000     -1.951656 electrons x Angstroem
 Tr[quadrupol]     -1663.198462

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218193 eV
 added-field ion interaction         28.723080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16505E-02    rms(broyden)= 0.16505E-02
  rms(prec ) = 0.20727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5268
  7.8303  3.9349  3.6647  2.6214  2.6214  2.3652  2.3652  2.2089  2.1062  2.0962
  1.9504  1.9504  1.8611  1.7324  1.7324  0.0080  1.6666  1.4569  1.4569  0.1447
  0.8741  0.8741  0.2968  0.2968  1.3025  0.4806  0.4806  1.0730  1.0730  0.5440
  0.7109  0.7109  0.9023  0.9023  0.6768  0.6768  0.9252  0.9252  0.7858  0.7858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.81455178
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.62330674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97612794
  PAW double counting   =     14376.29934404   -14409.38289869
  entropy T*S    EENTRO =        -0.01265766
  eigenvalues    EBANDS =     -2047.37270199
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59922356 eV

  energy without entropy =     -313.58656590  energy(sigma->0) =     -313.59289473


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time      0.9907: real time      0.9964
    SETDIJ:  cpu time      0.0098: real time      0.0098
     EDDAV:  cpu time     37.2355: real time     37.5204
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      2.7420: real time      2.7601
    MIXING:  cpu time      0.1489: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time     41.1288: real time     41.4381

 eigenvalue-minimisations  :  1356
 total energy-change (2. order) : 0.3439279E-04  (-0.4316550E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6480883 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.030621      0.000000     -1.950762 electrons x Angstroem
 Tr[quadrupol]     -1663.189364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217993 eV
 added-field ion interaction         28.709914 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53429E-03    rms(broyden)= 0.53427E-03
  rms(prec ) = 0.67384E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5356
  7.9962  4.3871  3.6114  2.6573  2.5844  2.3413  2.3413  2.1085  2.1085  2.0878
  2.0611  2.0241  1.9326  1.8018  1.8018  0.0069  1.5562  1.5562  0.1340  1.5267
  0.8692  0.8692  0.3009  0.3009  1.3281  1.0926  1.0926  0.4713  0.4713  0.5163
  0.8946  0.8946  0.6572  0.6572  0.7249  0.7249  1.0166  0.9543  0.9543  0.7710
  0.7710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.80158529
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.58868713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97608263
  PAW double counting   =     14376.30903699   -14409.39259227
  entropy T*S    EENTRO =        -0.01273159
  eigenvalues    EBANDS =     -2047.39420084
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59918917 eV

  energy without entropy =     -313.58645758  energy(sigma->0) =     -313.59282337


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time      0.9852: real time      0.9910
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time     35.7059: real time     35.9780
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7304: real time      2.7526
    MIXING:  cpu time      0.1532: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time     39.5857: real time     39.8868

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.1985991E-04  (-0.2765694E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6480501 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.030352      0.000000     -1.950252 electrons x Angstroem
 Tr[quadrupol]     -1663.183547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217879 eV
 added-field ion interaction         28.702414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28739E-03    rms(broyden)= 0.28738E-03
  rms(prec ) = 0.35722E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5361
  8.0309  4.5759  3.5677  2.6136  2.6136  2.3425  2.3425  2.1859  2.1859  0.0059
  2.1827  2.0459  1.9425  1.9425  1.6247  1.6247  1.8152  1.7000  1.7000  0.1681
  0.8650  0.8650  1.4180  0.3447  0.3447  1.1354  1.1354  0.4593  0.4593  1.0855
  0.8801  0.8801  0.9553  0.9553  0.5327  0.6766  0.6766  0.6485  0.7359  0.7359
  0.7582  0.7582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.79419881
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.57216995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97606931
  PAW double counting   =     14376.31011898   -14409.39367008
  entropy T*S    EENTRO =        -0.01274869
  eigenvalues    EBANDS =     -2047.40328545
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59916931 eV

  energy without entropy =     -313.58642062  energy(sigma->0) =     -313.59279496


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time      0.9947: real time      1.0006
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time     39.2362: real time     39.5353
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      2.7584: real time      2.7764
    MIXING:  cpu time      0.1520: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time     43.1545: real time     43.4783

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) : 0.3958166E-05  (-0.2365941E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479965 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.030305      0.000000     -1.950163 electrons x Angstroem
 Tr[quadrupol]     -1663.177844

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217859 eV
 added-field ion interaction         28.701106 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12859E-03    rms(broyden)= 0.12857E-03
  rms(prec ) = 0.16203E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5675
  8.3508  4.6196  3.5551  2.8435  2.8435  2.4879  2.4879  2.2367  2.2367  2.2747
  2.0787  1.8731  1.8731  1.9264  1.9264  1.9041  0.0054  1.4936  1.4936  1.6122
  0.1709  0.8604  0.8604  0.3124  0.3124  0.4730  0.4730  1.0448  1.0448  1.1316
  1.1316  0.5314  0.8594  0.8594  0.9748  0.9748  0.6656  0.6656  0.7322  0.7322
  0.9291  0.7605  0.7778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.79291061
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.53502131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97597730
  PAW double counting   =     14376.30981451   -14409.39336045
  entropy T*S    EENTRO =        -0.01277368
  eigenvalues    EBANDS =     -2047.43903009
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59916535 eV

  energy without entropy =     -313.58639167  energy(sigma->0) =     -313.59277851


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time      0.9958: real time      1.0015
    SETDIJ:  cpu time      0.0103: real time      0.0104
     EDDAV:  cpu time     38.7667: real time     39.0829
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7144: real time      2.7307
    MIXING:  cpu time      0.1651: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time     42.6530: real time     42.9920

 eigenvalue-minimisations  :  1436
 total energy-change (2. order) :-0.1307813E-04  (-0.2365916E-07)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479738 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.030493      0.000000     -1.950518 electrons x Angstroem
 Tr[quadrupol]     -1663.174951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.217939 eV
 added-field ion interaction         28.706336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24528E-03    rms(broyden)= 0.24528E-03
  rms(prec ) = 0.31258E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5799
  8.5619  4.6193  4.1306  2.8068  2.8068  2.6033  2.3935  2.3935  2.1451  2.1451
  2.1833  2.1175  2.0023  2.0023  1.5865  1.5865  1.7455  1.7455  0.0032  0.1784
  0.8190  0.8190  0.3235  0.3235  1.4130  1.1178  1.1178  1.2015  1.2015  0.4857
  0.4857  0.9197  0.9197  0.5719  0.6259  0.6259  0.9456  0.9456  0.7620  0.7620
  0.7568  0.8475  0.8475  0.9192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.79806163
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.49327716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97588634
  PAW double counting   =     14376.30480662   -14409.38834990
  entropy T*S    EENTRO =        -0.01278242
  eigenvalues    EBANDS =     -2047.48584131
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59917843 eV

  energy without entropy =     -313.58639601  energy(sigma->0) =     -313.59278722


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time      0.9913: real time      0.9971
    SETDIJ:  cpu time      0.0822: real time      0.0829
     EDDAV:  cpu time     38.1277: real time     38.4498
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      2.7631: real time      2.7807
    MIXING:  cpu time      0.1532: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time     42.1191: real time     42.4660

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1686690E-04  (-0.8000416E-08)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479749 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.030721      0.000000     -1.950951 electrons x Angstroem
 Tr[quadrupol]     -1663.173942

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218035 eV
 added-field ion interaction         28.712703 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20817E-03    rms(broyden)= 0.20817E-03
  rms(prec ) = 0.26762E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5985
  7.6314  4.2470  4.2170  2.7600  2.6819  2.6819  2.3423  2.2637  2.2637  2.1240
  2.0871  2.0871  0.0011  1.7044  1.7044  1.7653  1.6526  1.6526  1.4419  1.4419
  0.8436  0.8436  1.3397  0.2025  0.3230  0.3230  1.1100  1.1100  0.8876  0.8876
  0.5467  0.5467  0.7592  0.7592  0.8679  0.8679  0.7143  0.7143  0.7302  0.8098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.80433196
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.46614642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97583283
  PAW double counting   =     14376.30351160   -14409.38705041
  entropy T*S    EENTRO =        -0.01277988
  eigenvalues    EBANDS =     -2047.51921274
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59919530 eV

  energy without entropy =     -313.58641542  energy(sigma->0) =     -313.59280536


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time      0.9916: real time      0.9972
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time     36.4623: real time     36.7429
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7266: real time      2.7474
    MIXING:  cpu time      0.1446: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time     40.3368: real time     40.6449

 eigenvalue-minimisations  :  1308
 total energy-change (2. order) :-0.2086817E-04  (-0.7758107E-08)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479685 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.030987      0.000000     -1.951454 electrons x Angstroem
 Tr[quadrupol]     -1663.173225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218148 eV
 added-field ion interaction         28.720111 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26111E-03    rms(broyden)= 0.26111E-03
  rms(prec ) = 0.33446E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6161
  7.6062  4.7433  4.2384  2.8672  2.8672  2.5496  2.5496  0.0027  2.3431  2.1708
  2.1708  2.0355  2.0355  2.0164  1.7097  1.7097  1.8086  1.4739  1.4739  1.6435
  0.1783  1.4430  0.3554  0.3554  0.9352  0.9352  0.7911  0.7911  1.1687  1.1687
  0.5391  0.5454  0.9039  0.9039  0.7071  0.7071  0.7935  0.7935  0.6806  0.8037
  0.7448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.81162761
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.43746965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97575115
  PAW double counting   =     14376.29839590   -14409.38192955
  entropy T*S    EENTRO =        -0.01278381
  eigenvalues    EBANDS =     -2047.55512558
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59921616 eV

  energy without entropy =     -313.58643236  energy(sigma->0) =     -313.59282426


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time      0.9871: real time      0.9943
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time     37.6065: real time     38.2621
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7528: real time      2.7699
    MIXING:  cpu time      0.1549: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time     41.5133: real time     42.1941

 eigenvalue-minimisations  :  1356
 total energy-change (2. order) :-0.2549574E-04  (-0.7775454E-08)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479724 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031313      0.000000     -1.952071 electrons x Angstroem
 Tr[quadrupol]     -1663.172212

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218286 eV
 added-field ion interaction         28.729190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23211E-03    rms(broyden)= 0.23211E-03
  rms(prec ) = 0.29558E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6505
  7.4704  6.1383  4.2350  3.3987  2.8140  2.5253  2.5253  2.3425  2.1931  2.1931
  2.1661  2.1661  0.0037  1.9051  1.9051  1.7141  1.7141  1.6838  1.4489  1.4489
  0.1953  1.4509  0.8614  0.8614  0.3775  0.3775  1.0508  1.0508  1.1369  1.1369
  0.4656  0.8384  0.8384  0.5690  0.8140  0.8140  0.8233  0.8233  0.6502  0.6785
  0.7398  0.7750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.82056835
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.40124648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97564041
  PAW double counting   =     14376.29224519   -14409.37576945
  entropy T*S    EENTRO =        -0.01278178
  eigenvalues    EBANDS =     -2047.60021566
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59924166 eV

  energy without entropy =     -313.58645988  energy(sigma->0) =     -313.59285077


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time      0.9846: real time      0.9902
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time     37.4067: real time     37.7061
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7367: real time      2.7546
    MIXING:  cpu time      0.1606: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time     41.3007: real time     41.6244

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.2475758E-04  (-0.4169415E-08)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479854 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031633      0.000000     -1.952678 electrons x Angstroem
 Tr[quadrupol]     -1663.171171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218421 eV
 added-field ion interaction         28.738112 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93298E-04    rms(broyden)= 0.93297E-04
  rms(prec ) = 0.12431E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6953
  8.1033  7.4631  4.2598  3.4898  2.8119  2.5478  2.5478  2.3232  2.2181  2.2181
  2.1804  2.1804  0.0029  1.8466  1.8466  1.8361  1.6895  1.6895  1.5303  1.5303
  1.5266  0.1889  0.7799  0.7799  1.2994  1.1904  1.1904  0.3420  0.3420  1.1245
  0.8368  0.8368  0.5428  0.5958  0.8750  0.8750  0.7273  0.7273  0.8016  0.8016
  0.7148  0.7148  0.7701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.82935498
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.36525586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97556989
  PAW double counting   =     14376.28825050   -14409.37177100
  entropy T*S    EENTRO =        -0.01277274
  eigenvalues    EBANDS =     -2047.64495994
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59926642 eV

  energy without entropy =     -313.58649368  energy(sigma->0) =     -313.59288005


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time      0.9821: real time      0.9879
    SETDIJ:  cpu time      0.0151: real time      0.0151
     EDDAV:  cpu time     38.7170: real time     39.0446
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      2.7401: real time      2.7607
    MIXING:  cpu time      0.1630: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time     42.6186: real time     42.9738

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1980347E-04  (-0.3207578E-08)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479830 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031890      0.000000     -1.953163 electrons x Angstroem
 Tr[quadrupol]     -1663.169675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218530 eV
 added-field ion interaction         28.745256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10720E-03    rms(broyden)= 0.10720E-03
  rms(prec ) = 0.14045E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8153
 12.8281  7.5284  4.3511  3.7618  2.9172  2.4148  2.4148  2.4143  2.4143  0.0049
  2.1714  2.1714  2.1009  2.1009  1.8614  1.8614  1.7926  1.7926  1.5271  1.5271
  1.6233  0.1822  1.4451  0.3310  0.3310  0.8289  0.8289  1.1812  1.1812  1.0769
  1.0769  1.0784  0.8107  0.8107  0.5233  0.6092  0.6092  0.7548  0.7548  0.8248
  0.8248  0.7343  0.7343  0.7590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.83638994
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.33057029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97549928
  PAW double counting   =     14376.28595113   -14409.36946277
  entropy T*S    EENTRO =        -0.01277399
  eigenvalues    EBANDS =     -2047.68663730
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59928622 eV

  energy without entropy =     -313.58651223  energy(sigma->0) =     -313.59289923


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time      0.9770: real time      0.9836
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time     39.1079: real time     39.4559
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      2.7458: real time      2.7656
    MIXING:  cpu time      0.1454: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time     42.9887: real time     43.3643

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.1690252E-04  (-0.2743904E-08)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479794 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032109      0.000000     -1.953578 electrons x Angstroem
 Tr[quadrupol]     -1663.167360

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218623 eV
 added-field ion interaction         28.751358 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14294E-03    rms(broyden)= 0.14294E-03
  rms(prec ) = 0.18230E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9005
 13.7705  7.5639  4.3019  3.8813  2.7772  0.0046  2.3845  2.3845  2.2855  2.2855
  2.0737  2.0737  1.9827  1.9827  2.0062  1.7709  1.7709  1.5549  1.5549  1.4110
  1.4110  0.2276  0.3178  1.1017  1.1017  1.2722  1.0982  1.0982  0.4827  0.5515
  0.5515  0.7521  0.7521  0.6064  0.8406  0.8406  0.8484  0.8484  0.7477  0.7477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.84239905
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.29622249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97542795
  PAW double counting   =     14376.28323283   -14409.36673531
  entropy T*S    EENTRO =        -0.01277638
  eigenvalues    EBANDS =     -2047.72694654
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59930312 eV

  energy without entropy =     -313.58652674  energy(sigma->0) =     -313.59291493


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time      0.9654: real time      0.9718
    SETDIJ:  cpu time      0.0218: real time      0.0219
     EDDAV:  cpu time     39.3128: real time     39.6276
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      2.7497: real time      2.7697
    MIXING:  cpu time      0.1491: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time     43.1995: real time     43.5422

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1429137E-04  (-0.3052466E-08)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479876 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032292      0.000000     -1.953924 electrons x Angstroem
 Tr[quadrupol]     -1663.165509

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218700 eV
 added-field ion interaction         28.756450 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10332E-03    rms(broyden)= 0.10332E-03
  rms(prec ) = 0.12993E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8881
 13.7575  7.5843  4.3594  3.8861  2.7782  2.4447  2.4447  0.0056  2.2606  2.1588
  2.1588  2.1084  1.9833  1.9833  1.9714  1.7338  1.7338  1.7513  1.7513  1.5387
  1.3335  1.3335  0.2319  0.2966  1.1837  1.0777  1.0777  0.4751  1.0802  0.5354
  0.6984  0.6984  0.6383  0.6383  0.8781  0.8781  0.7386  0.7791  0.7791  0.8332
  0.8332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.84741387
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.26985595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97537752
  PAW double counting   =     14376.28049004   -14409.36398719
  entropy T*S    EENTRO =        -0.01277354
  eigenvalues    EBANDS =     -2047.75829994
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59931742 eV

  energy without entropy =     -313.58654388  energy(sigma->0) =     -313.59293065


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time      0.9646: real time      0.9714
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time     39.3882: real time     39.7142
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      2.7229: real time      2.7408
    MIXING:  cpu time      0.1556: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time     43.2440: real time     43.5953

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.5016918E-05  (-0.1244508E-08)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6479947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032356      0.000000     -1.954045 electrons x Angstroem
 Tr[quadrupol]     -1663.163213

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218727 eV
 added-field ion interaction         28.758238 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51941E-04    rms(broyden)= 0.51941E-04
  rms(prec ) = 0.66966E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9431
 14.0727  7.7772  5.1638  3.8425  3.3851  0.0120  2.4694  2.4694  2.3000  2.3000
  2.2676  2.2115  2.2115  1.9545  1.9545  1.9727  1.7382  1.7382  0.2379  1.5763
  1.5763  1.4134  1.4134  0.3386  1.1311  1.1311  1.2248  1.0828  1.0828  1.0611
  0.4787  0.5457  0.5457  0.7220  0.7220  0.5849  0.8637  0.8637  0.8518  0.7851
  0.7851  0.7511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.84917459
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.25211208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97536072
  PAW double counting   =     14376.27928059   -14409.36277930
  entropy T*S    EENTRO =        -0.01277027
  eigenvalues    EBANDS =     -2047.77779443
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59932243 eV

  energy without entropy =     -313.58655216  energy(sigma->0) =     -313.59293730


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time      0.9698: real time      0.9753
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time     40.2231: real time     40.5479
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7528: real time      2.7710
    MIXING:  cpu time      0.1452: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time     44.1028: real time     44.4520

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.3432870E-05  (-0.1570565E-08)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6480029 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032400      0.000000     -1.954128 electrons x Angstroem
 Tr[quadrupol]     -1663.158968

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218746 eV
 added-field ion interaction         28.759458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16207E-04    rms(broyden)= 0.16205E-04
  rms(prec ) = 0.24566E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9649
 15.0034  7.6530  5.8587  3.7204  3.7204  2.4952  2.4952  2.3113  2.3113  2.2814
  2.2039  2.2039  0.0109  1.8919  1.8919  1.9605  1.9605  1.6741  1.6741  1.6789
  0.2214  1.4344  0.3566  1.2493  1.2493  1.1665  1.1665  1.1823  0.4821  0.5612
  0.5612  0.5550  0.7255  0.7255  1.0863  0.8716  0.8716  0.9303  0.9061  0.9061
  0.7702  0.7702  0.7418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.85037651
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.22446624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97534628
  PAW double counting   =     14376.27994075   -14409.36344003
  entropy T*S    EENTRO =        -0.01276723
  eigenvalues    EBANDS =     -2047.80663366
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59932587 eV

  energy without entropy =     -313.58655863  energy(sigma->0) =     -313.59294225


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time      0.9710: real time      0.9770
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time     38.3700: real time     39.0344
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      2.7313: real time      2.7486
    MIXING:  cpu time      0.1678: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time     42.2530: real time     42.9416

 eigenvalue-minimisations  :  1428
 total energy-change (2. order) :-0.4694568E-05  (-0.1361386E-08)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6480098 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032459      0.000000     -1.954240 electrons x Angstroem
 Tr[quadrupol]     -1663.155816

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218771 eV
 added-field ion interaction         28.761103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61443E-04    rms(broyden)= 0.61443E-04
  rms(prec ) = 0.77814E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0012
 16.0257  7.6599  6.5134  3.8679  3.8679  0.0113  2.5356  2.5356  2.2961  2.2961
  2.2473  2.2473  2.2853  2.0445  1.9563  1.9563  1.9205  1.7901  1.7901  0.2217
  1.5605  1.5605  1.3504  1.3504  0.3569  1.0004  1.0004  1.2587  1.0955  1.0955
  0.4637  0.5233  0.5233  0.7264  0.7264  1.0381  0.6267  0.8556  0.8556  0.8545
  0.8545  0.7802  0.7802  0.7443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.85199678
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.20297418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97533120
  PAW double counting   =     14376.27955745   -14409.36305708
  entropy T*S    EENTRO =        -0.01276356
  eigenvalues    EBANDS =     -2047.82973893
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59933056 eV

  energy without entropy =     -313.58656700  energy(sigma->0) =     -313.59294878


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time      0.9784: real time      0.9839
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time     39.4788: real time     39.8076
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     40.4690: real time     40.8033

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.9942960E-06  (-0.1036072E-08)
 number of electron     160.0000000 magnetization 
 augmentation part        4.6480098 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032445      0.000000     -1.954213 electrons x Angstroem
 Tr[quadrupol]     -1663.151829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.218765 eV
 added-field ion interaction         28.760713 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        74.85161189
  Ewald energy   TEWEN  =    133338.66206684
  -Hartree energ DENC   =   -139002.18157075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       568.97531909
  PAW double counting   =     14376.28134071   -14409.36483954
  entropy T*S    EENTRO =        -0.01276328
  eigenvalues    EBANDS =     -2047.85074544
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -313.59932957 eV

  energy without entropy =     -313.58656628  energy(sigma->0) =     -313.59294792


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.3318       2 -60.9181       3 -62.8359       4 -60.3570       5 -58.6843
       6 -59.1894       7 -57.3333       8 -59.7775       9 -58.2293      10 -57.0163
      11 -61.9297      12 -61.4544      13 -56.9828      14 -56.8722      15 -63.6460
      16 -63.6499      17 -41.0846      18 -47.6025      19 -44.5765      20 -42.8879
      21 -40.7117      22 -47.8583      23 -45.1433      24 -43.4175      25 -41.6473
      26 -46.0648      27 -45.6522      28 -43.9852      29 -40.9471      30 -47.8981
      31 -47.1493      32 -42.3997      33 -76.8153      34 -76.2951      35 -75.0368
      36 -72.7707      37 -73.9334      38 -74.4969      39 -77.1453      40 -73.3566
      41 -71.8106      42 -72.2679      43 -70.4677      44 -70.9256      45 -70.5543
      46 -70.6094      47 -75.5219      48 -77.1241
 
 
 
 E-fermi :  -5.1454     XC(G=0):  -2.2559     alpha+bet : -1.2175

 Fermi energy:        -5.1453779298

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3677      2.00000
      2     -26.2672      2.00000
      3     -25.9589      2.00000
      4     -25.4190      2.00000
      5     -24.6590      2.00000
      6     -24.1703      2.00000
      7     -23.6288      2.00000
      8     -23.0650      2.00000
      9     -22.4924      2.00000
     10     -21.9034      2.00000
     11     -21.3935      2.00000
     12     -20.9360      2.00000
     13     -20.0685      2.00000
     14     -19.7156      2.00000
     15     -19.6326      2.00000
     16     -19.5571      2.00000
     17     -18.1053      2.00000
     18     -18.0583      2.00000
     19     -17.7859      2.00000
     20     -17.3263      2.00000
     21     -16.5257      2.00000
     22     -16.1035      2.00000
     23     -15.5941      2.00000
     24     -15.0283      2.00000
     25     -14.4418      2.00000
     26     -13.8758      2.00000
     27     -13.3512      2.00000
     28     -12.8664      2.00000
     29     -12.6849      2.00000
     30     -12.5289      2.00000
     31     -12.5204      2.00000
     32     -12.3734      2.00000
     33     -12.2191      2.00000
     34     -12.1835      2.00000
     35     -12.0926      2.00000
     36     -12.0838      2.00000
     37     -11.9053      2.00000
     38     -11.8662      2.00000
     39     -11.5641      2.00000
     40     -11.5266      2.00000
     41     -11.4023      2.00000
     42     -11.3420      2.00000
     43     -11.3121      2.00000
     44     -11.1780      2.00000
     45     -10.8162      2.00000
     46     -10.6406      2.00000
     47     -10.6004      2.00000
     48     -10.3114      2.00000
     49     -10.1279      2.00000
     50     -10.0963      2.00000
     51      -9.7777      2.00000
     52      -9.5896      2.00000
     53      -9.5528      2.00000
     54      -9.2329      2.00000
     55      -9.0252      2.00000
     56      -8.9889      2.00000
     57      -8.6243      2.00000
     58      -8.4542      2.00000
     59      -8.4200      2.00000
     60      -8.0410      2.00000
     61      -7.8691      2.00000
     62      -7.8332      2.00000
     63      -7.6018      2.00000
     64      -7.3595      2.00000
     65      -7.3158      2.00000
     66      -7.1702      2.00000
     67      -6.8765      2.00000
     68      -6.8472      2.00000
     69      -6.1521      2.00000
     70      -6.0545      2.00000
     71      -6.0178      2.00000
     72      -5.7753      2.00000
     73      -5.6638      2.00000
     74      -5.6475      2.00000
     75      -5.3936      2.00000
     76      -5.3801      2.00000
     77      -5.2892      2.00000
     78      -5.2770      2.00000
     79      -5.1885      1.99768
     80      -5.1685      1.89787
     81      -5.1669      1.87222
     82      -4.9910      0.00000
     83      -4.5237      0.00000
     84      -4.4014      0.00000
     85      -4.0912      0.00000
     86      -4.0777      0.00000
     87      -3.8016      0.00000
     88      -3.7770      0.00000
     89      -3.6697      0.00000
     90      -3.4683      0.00000
     91      -3.4281      0.00000
     92      -3.2625      0.00000
     93      -3.1232      0.00000
     94      -2.9930      0.00000
     95      -2.7579      0.00000
     96      -2.5694      0.00000
     97      -2.4773      0.00000
     98      -2.3120      0.00000
     99      -2.2282      0.00000
    100      -2.0909      0.00000
    101      -1.9795      0.00000
    102      -1.9677      0.00000
    103      -1.8089      0.00000
    104      -1.7472      0.00000
    105      -1.6989      0.00000
    106      -1.5207      0.00000
    107      -1.4406      0.00000
    108      -1.4336      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3674      2.00000
      2     -26.2676      2.00000
      3     -25.9588      2.00000
      4     -25.4190      2.00000
      5     -24.6590      2.00000
      6     -24.1703      2.00000
      7     -23.6288      2.00000
      8     -23.0650      2.00000
      9     -22.4924      2.00000
     10     -21.9034      2.00000
     11     -21.3935      2.00000
     12     -20.9359      2.00000
     13     -20.0685      2.00000
     14     -19.7155      2.00000
     15     -19.6332      2.00000
     16     -19.5566      2.00000
     17     -18.1053      2.00000
     18     -18.0583      2.00000
     19     -17.7859      2.00000
     20     -17.3263      2.00000
     21     -16.5258      2.00000
     22     -16.1035      2.00000
     23     -15.5941      2.00000
     24     -15.0283      2.00000
     25     -14.4417      2.00000
     26     -13.8757      2.00000
     27     -13.3511      2.00000
     28     -12.8663      2.00000
     29     -12.6861      2.00000
     30     -12.5211      2.00000
     31     -12.5137      2.00000
     32     -12.3879      2.00000
     33     -12.2063      2.00000
     34     -12.2003      2.00000
     35     -12.0957      2.00000
     36     -12.0837      2.00000
     37     -11.8948      2.00000
     38     -11.8679      2.00000
     39     -11.5650      2.00000
     40     -11.5265      2.00000
     41     -11.4022      2.00000
     42     -11.3423      2.00000
     43     -11.3117      2.00000
     44     -11.1778      2.00000
     45     -10.8167      2.00000
     46     -10.6405      2.00000
     47     -10.5996      2.00000
     48     -10.3123      2.00000
     49     -10.1283      2.00000
     50     -10.0952      2.00000
     51      -9.7785      2.00000
     52      -9.5892      2.00000
     53      -9.5523      2.00000
     54      -9.2337      2.00000
     55      -9.0251      2.00000
     56      -8.9884      2.00000
     57      -8.6249      2.00000
     58      -8.4542      2.00000
     59      -8.4195      2.00000
     60      -8.0416      2.00000
     61      -7.8692      2.00000
     62      -7.8322      2.00000
     63      -7.6028      2.00000
     64      -7.3593      2.00000
     65      -7.3142      2.00000
     66      -7.1716      2.00000
     67      -6.8762      2.00000
     68      -6.8468      2.00000
     69      -6.1536      2.00000
     70      -6.0532      2.00000
     71      -6.0192      2.00000
     72      -5.7716      2.00000
     73      -5.6647      2.00000
     74      -5.6576      2.00000
     75      -5.3802      2.00000
     76      -5.3770      2.00000
     77      -5.2888      2.00000
     78      -5.2782      2.00000
     79      -5.2029      1.99995
     80      -5.1960      1.99966
     81      -5.1687      1.90078
     82      -4.9243      0.00000
     83      -4.5445      0.00000
     84      -4.3946      0.00000
     85      -4.1056      0.00000
     86      -4.0923      0.00000
     87      -3.8041      0.00000
     88      -3.7963      0.00000
     89      -3.6418      0.00000
     90      -3.4880      0.00000
     91      -3.4161      0.00000
     92      -3.2626      0.00000
     93      -3.1186      0.00000
     94      -2.8500      0.00000
     95      -2.7572      0.00000
     96      -2.6257      0.00000
     97      -2.4769      0.00000
     98      -2.4708      0.00000
     99      -2.3709      0.00000
    100      -2.2424      0.00000
    101      -2.1167      0.00000
    102      -1.9672      0.00000
    103      -1.9391      0.00000
    104      -1.7215      0.00000
    105      -1.6118      0.00000
    106      -1.4405      0.00000
    107      -1.4135      0.00000
    108      -1.2033      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.3670      2.00000
      2     -26.2682      2.00000
      3     -25.9587      2.00000
      4     -25.4189      2.00000
      5     -24.6590      2.00000
      6     -24.1704      2.00000
      7     -23.6288      2.00000
      8     -23.0650      2.00000
      9     -22.4924      2.00000
     10     -21.9034      2.00000
     11     -21.3935      2.00000
     12     -20.9359      2.00000
     13     -20.0684      2.00000
     14     -19.7153      2.00000
     15     -19.6342      2.00000
     16     -19.5559      2.00000
     17     -18.1054      2.00000
     18     -18.0583      2.00000
     19     -17.7858      2.00000
     20     -17.3264      2.00000
     21     -16.5259      2.00000
     22     -16.1035      2.00000
     23     -15.5940      2.00000
     24     -15.0282      2.00000
     25     -14.4416      2.00000
     26     -13.8756      2.00000
     27     -13.3510      2.00000
     28     -12.8662      2.00000
     29     -12.6879      2.00000
     30     -12.5055      2.00000
     31     -12.5016      2.00000
     32     -12.4124      2.00000
     33     -12.2269      2.00000
     34     -12.1856      2.00000
     35     -12.1024      2.00000
     36     -12.0836      2.00000
     37     -11.8794      2.00000
     38     -11.8706      2.00000
     39     -11.5666      2.00000
     40     -11.5265      2.00000
     41     -11.4020      2.00000
     42     -11.3429      2.00000
     43     -11.3110      2.00000
     44     -11.1776      2.00000
     45     -10.8175      2.00000
     46     -10.6405      2.00000
     47     -10.5982      2.00000
     48     -10.3137      2.00000
     49     -10.1290      2.00000
     50     -10.0934      2.00000
     51      -9.7799      2.00000
     52      -9.5886      2.00000
     53      -9.5514      2.00000
     54      -9.2350      2.00000
     55      -9.0250      2.00000
     56      -8.9875      2.00000
     57      -8.6259      2.00000
     58      -8.4541      2.00000
     59      -8.4186      2.00000
     60      -8.0426      2.00000
     61      -7.8694      2.00000
     62      -7.8306      2.00000
     63      -7.6044      2.00000
     64      -7.3591      2.00000
     65      -7.3114      2.00000
     66      -7.1739      2.00000
     67      -6.8756      2.00000
     68      -6.8462      2.00000
     69      -6.1559      2.00000
     70      -6.0510      2.00000
     71      -6.0213      2.00000
     72      -5.7655      2.00000
     73      -5.6723      2.00000
     74      -5.6664      2.00000
     75      -5.3803      2.00000
     76      -5.3489      2.00000
     77      -5.2886      2.00000
     78      -5.2799      2.00000
     79      -5.2452      2.00000
     80      -5.2111      2.00000
     81      -5.1690      1.90516
     82      -4.7894      0.00000
     83      -4.5983      0.00000
     84      -4.3822      0.00000
     85      -4.2368      0.00000
     86      -4.1161      0.00000
     87      -3.7920      0.00000
     88      -3.7886      0.00000
     89      -3.5242      0.00000
     90      -3.4150      0.00000
     91      -3.2954      0.00000
     92      -3.2627      0.00000
     93      -3.1527      0.00000
     94      -3.0222      0.00000
     95      -2.8688      0.00000
     96      -2.6865      0.00000
     97      -2.6395      0.00000
     98      -2.4764      0.00000
     99      -2.4360      0.00000
    100      -2.2663      0.00000
    101      -2.1520      0.00000
    102      -1.9664      0.00000
    103      -1.9649      0.00000
    104      -1.7629      0.00000
    105      -1.6580      0.00000
    106      -1.4404      0.00000
    107      -1.3059      0.00000
    108      -1.1926      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.3614      2.00000
      2     -26.2683      2.00000
      3     -25.9575      2.00000
      4     -25.4178      2.00000
      5     -24.6571      2.00000
      6     -24.1688      2.00000
      7     -23.6271      2.00000
      8     -23.0633      2.00000
      9     -22.4908      2.00000
     10     -21.9017      2.00000
     11     -21.3917      2.00000
     12     -20.9346      2.00000
     13     -20.0661      2.00000
     14     -19.7096      2.00000
     15     -19.6351      2.00000
     16     -19.5586      2.00000
     17     -18.1002      2.00000
     18     -18.0552      2.00000
     19     -17.7828      2.00000
     20     -17.3244      2.00000
     21     -16.5239      2.00000
     22     -16.1022      2.00000
     23     -15.5929      2.00000
     24     -15.0272      2.00000
     25     -14.4406      2.00000
     26     -13.8748      2.00000
     27     -13.3502      2.00000
     28     -12.8655      2.00000
     29     -12.7044      2.00000
     30     -12.5639      2.00000
     31     -12.5590      2.00000
     32     -12.4254      2.00000
     33     -12.2303      2.00000
     34     -12.1856      2.00000
     35     -12.1082      2.00000
     36     -12.0839      2.00000
     37     -11.8956      2.00000
     38     -11.8625      2.00000
     39     -11.5698      2.00000
     40     -11.5253      2.00000
     41     -11.4017      2.00000
     42     -11.3420      2.00000
     43     -11.3318      2.00000
     44     -11.1773      2.00000
     45     -10.8239      2.00000
     46     -10.6493      2.00000
     47     -10.6274      2.00000
     48     -10.3189      2.00000
     49     -10.1313      2.00000
     50     -10.1157      2.00000
     51      -9.7847      2.00000
     52      -9.5911      2.00000
     53      -9.5734      2.00000
     54      -9.2401      2.00000
     55      -9.0278      2.00000
     56      -9.0112      2.00000
     57      -8.6312      2.00000
     58      -8.4574      2.00000
     59      -8.4425      2.00000
     60      -8.0487      2.00000
     61      -7.8728      2.00000
     62      -7.8552      2.00000
     63      -7.6100      2.00000
     64      -7.3626      2.00000
     65      -7.3361      2.00000
     66      -7.1776      2.00000
     67      -6.8764      2.00000
     68      -6.8657      2.00000
     69      -6.1685      2.00000
     70      -6.0723      2.00000
     71      -6.0571      2.00000
     72      -5.7951      2.00000
     73      -5.7197      2.00000
     74      -5.5868      2.00000
     75      -5.4047      2.00000
     76      -5.3582      2.00000
     77      -5.2853      2.00000
     78      -5.2719      2.00000
     79      -5.1812      1.98859
     80      -5.1656      1.84752
     81      -5.1217      0.09359
     82      -4.8898      0.00000
     83      -4.5669      0.00000
     84      -4.3261      0.00000
     85      -4.2964      0.00000
     86      -4.0167      0.00000
     87      -3.9657      0.00000
     88      -3.5377      0.00000
     89      -3.4399      0.00000
     90      -3.4137      0.00000
     91      -3.2320      0.00000
     92      -3.2173      0.00000
     93      -2.9230      0.00000
     94      -2.7128      0.00000
     95      -2.6803      0.00000
     96      -2.5859      0.00000
     97      -2.3656      0.00000
     98      -2.1947      0.00000
     99      -2.0910      0.00000
    100      -2.0638      0.00000
    101      -1.8963      0.00000
    102      -1.7325      0.00000
    103      -1.6516      0.00000
    104      -1.5676      0.00000
    105      -1.5454      0.00000
    106      -1.4935      0.00000
    107      -1.2747      0.00000
    108      -1.2072      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.3612      2.00000
      2     -26.2686      2.00000
      3     -25.9575      2.00000
      4     -25.4178      2.00000
      5     -24.6571      2.00000
      6     -24.1688      2.00000
      7     -23.6271      2.00000
      8     -23.0633      2.00000
      9     -22.4908      2.00000
     10     -21.9017      2.00000
     11     -21.3917      2.00000
     12     -20.9346      2.00000
     13     -20.0661      2.00000
     14     -19.7094      2.00000
     15     -19.6357      2.00000
     16     -19.5582      2.00000
     17     -18.1003      2.00000
     18     -18.0553      2.00000
     19     -17.7827      2.00000
     20     -17.3244      2.00000
     21     -16.5240      2.00000
     22     -16.1022      2.00000
     23     -15.5928      2.00000
     24     -15.0272      2.00000
     25     -14.4406      2.00000
     26     -13.8747      2.00000
     27     -13.3501      2.00000
     28     -12.8654      2.00000
     29     -12.7013      2.00000
     30     -12.5655      2.00000
     31     -12.5449      2.00000
     32     -12.4409      2.00000
     33     -12.2345      2.00000
     34     -12.1891      2.00000
     35     -12.1021      2.00000
     36     -12.0838      2.00000
     37     -11.8953      2.00000
     38     -11.8618      2.00000
     39     -11.5709      2.00000
     40     -11.5253      2.00000
     41     -11.4017      2.00000
     42     -11.3444      2.00000
     43     -11.3283      2.00000
     44     -11.1772      2.00000
     45     -10.8236      2.00000
     46     -10.6517      2.00000
     47     -10.6243      2.00000
     48     -10.3195      2.00000
     49     -10.1346      2.00000
     50     -10.1122      2.00000
     51      -9.7852      2.00000
     52      -9.5941      2.00000
     53      -9.5701      2.00000
     54      -9.2406      2.00000
     55      -9.0306      2.00000
     56      -9.0080      2.00000
     57      -8.6314      2.00000
     58      -8.4602      2.00000
     59      -8.4393      2.00000
     60      -8.0489      2.00000
     61      -7.8757      2.00000
     62      -7.8517      2.00000
     63      -7.6108      2.00000
     64      -7.3658      2.00000
     65      -7.3325      2.00000
     66      -7.1783      2.00000
     67      -6.8790      2.00000
     68      -6.8627      2.00000
     69      -6.1663      2.00000
     70      -6.0775      2.00000
     71      -6.0542      2.00000
     72      -5.7931      2.00000
     73      -5.7207      2.00000
     74      -5.5967      2.00000
     75      -5.3983      2.00000
     76      -5.3574      2.00000
     77      -5.2834      2.00000
     78      -5.2735      2.00000
     79      -5.1828      1.99184
     80      -5.1632      1.79230
     81      -5.1116      0.01702
     82      -4.8905      0.00000
     83      -4.5975      0.00000
     84      -4.3638      0.00000
     85      -4.2327      0.00000
     86      -4.0116      0.00000
     87      -3.9653      0.00000
     88      -3.5567      0.00000
     89      -3.4318      0.00000
     90      -3.3735      0.00000
     91      -3.3315      0.00000
     92      -3.1575      0.00000
     93      -2.8640      0.00000
     94      -2.6765      0.00000
     95      -2.6184      0.00000
     96      -2.5957      0.00000
     97      -2.3780      0.00000
     98      -2.3110      0.00000
     99      -2.1602      0.00000
    100      -2.1293      0.00000
    101      -2.0859      0.00000
    102      -1.9140      0.00000
    103      -1.7108      0.00000
    104      -1.6342      0.00000
    105      -1.5744      0.00000
    106      -1.3910      0.00000
    107      -1.2028      0.00000
    108      -1.0981      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3609      2.00000
      2     -26.2690      2.00000
      3     -25.9574      2.00000
      4     -25.4178      2.00000
      5     -24.6571      2.00000
      6     -24.1688      2.00000
      7     -23.6271      2.00000
      8     -23.0633      2.00000
      9     -22.4908      2.00000
     10     -21.9017      2.00000
     11     -21.3918      2.00000
     12     -20.9346      2.00000
     13     -20.0660      2.00000
     14     -19.7091      2.00000
     15     -19.6366      2.00000
     16     -19.5576      2.00000
     17     -18.1005      2.00000
     18     -18.0553      2.00000
     19     -17.7825      2.00000
     20     -17.3244      2.00000
     21     -16.5241      2.00000
     22     -16.1022      2.00000
     23     -15.5928      2.00000
     24     -15.0272      2.00000
     25     -14.4405      2.00000
     26     -13.8746      2.00000
     27     -13.3500      2.00000
     28     -12.8653      2.00000
     29     -12.6959      2.00000
     30     -12.5610      2.00000
     31     -12.5206      2.00000
     32     -12.4744      2.00000
     33     -12.2427      2.00000
     34     -12.1930      2.00000
     35     -12.0920      2.00000
     36     -12.0833      2.00000
     37     -11.9003      2.00000
     38     -11.8567      2.00000
     39     -11.5727      2.00000
     40     -11.5252      2.00000
     41     -11.4016      2.00000
     42     -11.3480      2.00000
     43     -11.3230      2.00000
     44     -11.1770      2.00000
     45     -10.8232      2.00000
     46     -10.6557      2.00000
     47     -10.6193      2.00000
     48     -10.3205      2.00000
     49     -10.1400      2.00000
     50     -10.1066      2.00000
     51      -9.7860      2.00000
     52      -9.5988      2.00000
     53      -9.5650      2.00000
     54      -9.2415      2.00000
     55      -9.0351      2.00000
     56      -9.0031      2.00000
     57      -8.6318      2.00000
     58      -8.4646      2.00000
     59      -8.4344      2.00000
     60      -8.0493      2.00000
     61      -7.8802      2.00000
     62      -7.8462      2.00000
     63      -7.6120      2.00000
     64      -7.3710      2.00000
     65      -7.3266      2.00000
     66      -7.1796      2.00000
     67      -6.8832      2.00000
     68      -6.8578      2.00000
     69      -6.1626      2.00000
     70      -6.0835      2.00000
     71      -6.0519      2.00000
     72      -5.7898      2.00000
     73      -5.7216      2.00000
     74      -5.6122      2.00000
     75      -5.3899      2.00000
     76      -5.3557      2.00000
     77      -5.2804      2.00000
     78      -5.2759      2.00000
     79      -5.1801      1.98596
     80      -5.1641      1.81466
     81      -5.0959      0.00047
     82      -4.8864      0.00000
     83      -4.6505      0.00000
     84      -4.3700      0.00000
     85      -4.1572      0.00000
     86      -4.0296      0.00000
     87      -3.9826      0.00000
     88      -3.6466      0.00000
     89      -3.4076      0.00000
     90      -3.3862      0.00000
     91      -3.1680      0.00000
     92      -2.9872      0.00000
     93      -2.8816      0.00000
     94      -2.7739      0.00000
     95      -2.6308      0.00000
     96      -2.6030      0.00000
     97      -2.5784      0.00000
     98      -2.4116      0.00000
     99      -2.2932      0.00000
    100      -2.1271      0.00000
    101      -2.0887      0.00000
    102      -2.0569      0.00000
    103      -1.7520      0.00000
    104      -1.6460      0.00000
    105      -1.5911      0.00000
    106      -1.4599      0.00000
    107      -1.1093      0.00000
    108      -1.0741      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3504      2.00000
      2     -26.2709      2.00000
      3     -25.9553      2.00000
      4     -25.4159      2.00000
      5     -24.6539      2.00000
      6     -24.1662      2.00000
      7     -23.6245      2.00000
      8     -23.0607      2.00000
      9     -22.4881      2.00000
     10     -21.8989      2.00000
     11     -21.3890      2.00000
     12     -20.9325      2.00000
     13     -20.0621      2.00000
     14     -19.6979      2.00000
     15     -19.6415      2.00000
     16     -19.5606      2.00000
     17     -18.0919      2.00000
     18     -18.0503      2.00000
     19     -17.7777      2.00000
     20     -17.3214      2.00000
     21     -16.5210      2.00000
     22     -16.1001      2.00000
     23     -15.5907      2.00000
     24     -15.0254      2.00000
     25     -14.4386      2.00000
     26     -13.8730      2.00000
     27     -13.3483      2.00000
     28     -12.8637      2.00000
     29     -12.7348      2.00000
     30     -12.6412      2.00000
     31     -12.6059      2.00000
     32     -12.5220      2.00000
     33     -12.2101      2.00000
     34     -12.1929      2.00000
     35     -12.1017      2.00000
     36     -12.0826      2.00000
     37     -11.9017      2.00000
     38     -11.8819      2.00000
     39     -11.5805      2.00000
     40     -11.5234      2.00000
     41     -11.4004      2.00000
     42     -11.3643      2.00000
     43     -11.3439      2.00000
     44     -11.1754      2.00000
     45     -10.8338      2.00000
     46     -10.6711      2.00000
     47     -10.6619      2.00000
     48     -10.3317      2.00000
     49     -10.1469      2.00000
     50     -10.1350      2.00000
     51      -9.7952      2.00000
     52      -9.6045      2.00000
     53      -9.5989      2.00000
     54      -9.2510      2.00000
     55      -9.0450      2.00000
     56      -9.0354      2.00000
     57      -8.6412      2.00000
     58      -8.4763      2.00000
     59      -8.4659      2.00000
     60      -8.0605      2.00000
     61      -7.8893      2.00000
     62      -7.8801      2.00000
     63      -7.6233      2.00000
     64      -7.3719      2.00000
     65      -7.3653      2.00000
     66      -7.1881      2.00000
     67      -6.8942      2.00000
     68      -6.8817      2.00000
     69      -6.1865      2.00000
     70      -6.1342      2.00000
     71      -6.0946      2.00000
     72      -5.8307      2.00000
     73      -5.7219      2.00000
     74      -5.5477      2.00000
     75      -5.4184      2.00000
     76      -5.3671      2.00000
     77      -5.2681      2.00000
     78      -5.2624      2.00000
     79      -5.1753      1.96551
     80      -5.1552      1.51048
     81      -5.1270      0.19390
     82      -4.8057      0.00000
     83      -4.5417      0.00000
     84      -4.4227      0.00000
     85      -4.2324      0.00000
     86      -3.9685      0.00000
     87      -3.7095      0.00000
     88      -3.5297      0.00000
     89      -3.4214      0.00000
     90      -2.9527      0.00000
     91      -2.7564      0.00000
     92      -2.7060      0.00000
     93      -2.6330      0.00000
     94      -2.5615      0.00000
     95      -2.4372      0.00000
     96      -2.3575      0.00000
     97      -2.2224      0.00000
     98      -2.1370      0.00000
     99      -1.9359      0.00000
    100      -1.8417      0.00000
    101      -1.6939      0.00000
    102      -1.5890      0.00000
    103      -1.4566      0.00000
    104      -1.3759      0.00000
    105      -1.2706      0.00000
    106      -1.1632      0.00000
    107      -1.1090      0.00000
    108      -1.0353      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3504      2.00000
      2     -26.2710      2.00000
      3     -25.9553      2.00000
      4     -25.4159      2.00000
      5     -24.6539      2.00000
      6     -24.1662      2.00000
      7     -23.6245      2.00000
      8     -23.0607      2.00000
      9     -22.4881      2.00000
     10     -21.8989      2.00000
     11     -21.3890      2.00000
     12     -20.9325      2.00000
     13     -20.0621      2.00000
     14     -19.6978      2.00000
     15     -19.6416      2.00000
     16     -19.5606      2.00000
     17     -18.0921      2.00000
     18     -18.0504      2.00000
     19     -17.7775      2.00000
     20     -17.3213      2.00000
     21     -16.5211      2.00000
     22     -16.1002      2.00000
     23     -15.5908      2.00000
     24     -15.0255      2.00000
     25     -14.4387      2.00000
     26     -13.8731      2.00000
     27     -13.3484      2.00000
     28     -12.8638      2.00000
     29     -12.7312      2.00000
     30     -12.6340      2.00000
     31     -12.5917      2.00000
     32     -12.5238      2.00000
     33     -12.2361      2.00000
     34     -12.2023      2.00000
     35     -12.1074      2.00000
     36     -12.0824      2.00000
     37     -11.9082      2.00000
     38     -11.8601      2.00000
     39     -11.5810      2.00000
     40     -11.5234      2.00000
     41     -11.4005      2.00000
     42     -11.3574      2.00000
     43     -11.3473      2.00000
     44     -11.1756      2.00000
     45     -10.8343      2.00000
     46     -10.6702      2.00000
     47     -10.6618      2.00000
     48     -10.3322      2.00000
     49     -10.1455      2.00000
     50     -10.1378      2.00000
     51      -9.7957      2.00000
     52      -9.6058      2.00000
     53      -9.5962      2.00000
     54      -9.2515      2.00000
     55      -9.0428      2.00000
     56      -9.0368      2.00000
     57      -8.6418      2.00000
     58      -8.4731      2.00000
     59      -8.4682      2.00000
     60      -8.0610      2.00000
     61      -7.8881      2.00000
     62      -7.8806      2.00000
     63      -7.6240      2.00000
     64      -7.3782      2.00000
     65      -7.3601      2.00000
     66      -7.1891      2.00000
     67      -6.8883      2.00000
     68      -6.8853      2.00000
     69      -6.1926      2.00000
     70      -6.1241      2.00000
     71      -6.0939      2.00000
     72      -5.8374      2.00000
     73      -5.7206      2.00000
     74      -5.5583      2.00000
     75      -5.4157      2.00000
     76      -5.3702      2.00000
     77      -5.2680      2.00000
     78      -5.2636      2.00000
     79      -5.1671      1.87571
     80      -5.1490      1.20390
     81      -5.1314      0.32417
     82      -4.8015      0.00000
     83      -4.5848      0.00000
     84      -4.4089      0.00000
     85      -4.2349      0.00000
     86      -3.9408      0.00000
     87      -3.6766      0.00000
     88      -3.5287      0.00000
     89      -3.4040      0.00000
     90      -3.0248      0.00000
     91      -2.7739      0.00000
     92      -2.6973      0.00000
     93      -2.5913      0.00000
     94      -2.5079      0.00000
     95      -2.4212      0.00000
     96      -2.3511      0.00000
     97      -2.2350      0.00000
     98      -2.0850      0.00000
     99      -1.9380      0.00000
    100      -1.8093      0.00000
    101      -1.7251      0.00000
    102      -1.6150      0.00000
    103      -1.5584      0.00000
    104      -1.4052      0.00000
    105      -1.3454      0.00000
    106      -1.2144      0.00000
    107      -1.1552      0.00000
    108      -1.0982      0.00000

 k-point     9 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.3503      2.00000
      2     -26.2710      2.00000
      3     -25.9553      2.00000
      4     -25.4159      2.00000
      5     -24.6539      2.00000
      6     -24.1662      2.00000
      7     -23.6245      2.00000
      8     -23.0607      2.00000
      9     -22.4881      2.00000
     10     -21.8989      2.00000
     11     -21.3890      2.00000
     12     -20.9325      2.00000
     13     -20.0621      2.00000
     14     -19.6977      2.00000
     15     -19.6418      2.00000
     16     -19.5605      2.00000
     17     -18.0925      2.00000
     18     -18.0506      2.00000
     19     -17.7771      2.00000
     20     -17.3211      2.00000
     21     -16.5211      2.00000
     22     -16.1002      2.00000
     23     -15.5909      2.00000
     24     -15.0256      2.00000
     25     -14.4389      2.00000
     26     -13.8732      2.00000
     27     -13.3485      2.00000
     28     -12.8639      2.00000
     29     -12.7258      2.00000
     30     -12.6210      2.00000
     31     -12.5598      2.00000
     32     -12.5317      2.00000
     33     -12.2827      2.00000
     34     -12.2174      2.00000
     35     -12.1120      2.00000
     36     -12.0823      2.00000
     37     -11.9164      2.00000
     38     -11.8314      2.00000
     39     -11.5818      2.00000
     40     -11.5233      2.00000
     41     -11.4008      2.00000
     42     -11.3555      2.00000
     43     -11.3436      2.00000
     44     -11.1759      2.00000
     45     -10.8349      2.00000
     46     -10.6784      2.00000
     47     -10.6518      2.00000
     48     -10.3329      2.00000
     49     -10.1564      2.00000
     50     -10.1292      2.00000
     51      -9.7964      2.00000
     52      -9.6146      2.00000
     53      -9.5852      2.00000
     54      -9.2523      2.00000
     55      -9.0511      2.00000
     56      -9.0271      2.00000
     57      -8.6426      2.00000
     58      -8.4812      2.00000
     59      -8.4586      2.00000
     60      -8.0617      2.00000
     61      -7.8970      2.00000
     62      -7.8704      2.00000
     63      -7.6250      2.00000
     64      -7.3896      2.00000
     65      -7.3505      2.00000
     66      -7.1905      2.00000
     67      -6.8937      2.00000
     68      -6.8762      2.00000
     69      -6.2000      2.00000
     70      -6.1113      2.00000
     71      -6.0919      2.00000
     72      -5.8479      2.00000
     73      -5.7183      2.00000
     74      -5.5754      2.00000
     75      -5.4103      2.00000
     76      -5.3762      2.00000
     77      -5.2685      2.00000
     78      -5.2647      2.00000
     79      -5.1519      1.35623
     80      -5.1422      0.81980
     81      -5.1394      0.67344
     82      -4.7770      0.00000
     83      -4.6693      0.00000
     84      -4.3629      0.00000
     85      -4.2622      0.00000
     86      -3.9031      0.00000
     87      -3.5931      0.00000
     88      -3.5275      0.00000
     89      -3.3817      0.00000
     90      -3.1603      0.00000
     91      -2.7887      0.00000
     92      -2.6999      0.00000
     93      -2.4901      0.00000
     94      -2.4331      0.00000
     95      -2.3747      0.00000
     96      -2.2830      0.00000
     97      -2.1958      0.00000
     98      -2.0681      0.00000
     99      -1.9924      0.00000
    100      -1.8743      0.00000
    101      -1.7818      0.00000
    102      -1.7244      0.00000
    103      -1.6316      0.00000
    104      -1.5365      0.00000
    105      -1.4163      0.00000
    106      -1.3138      0.00000
    107      -1.1853      0.00000
    108      -1.1003      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
 10.539  14.022   0.000  -0.002   0.001  -0.000   0.010  -0.007
 14.022  18.656   0.000  -0.002   0.002  -0.000   0.013  -0.009
  0.000   0.000  -4.609   0.000   0.000   9.014  -0.000  -0.000
 -0.002  -0.002   0.000  -4.635   0.014  -0.000   9.055  -0.022
  0.001   0.002   0.000   0.014  -4.616  -0.000  -0.022   9.024
 -0.000  -0.000   9.014  -0.000  -0.000 -19.781   0.000   0.000
  0.010   0.013  -0.000   9.055  -0.022   0.000 -19.844   0.033
 -0.007  -0.009  -0.000  -0.022   9.024   0.000   0.033 -19.796
 total augmentation occupancy for first ion, spin component:           1
  8.659  -3.902   0.000  -1.039   0.568   0.000  -0.194   0.105
 -3.902   1.880   0.000   0.634  -0.352   0.000   0.118  -0.063
  0.000   0.000   1.221   0.000   0.000   0.074   0.000   0.000
 -1.039   0.634   0.000   2.073  -0.451   0.000   0.210  -0.072
  0.568  -0.352   0.000  -0.451   1.469   0.000  -0.071   0.111
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.194   0.118   0.000   0.210  -0.071   0.000   0.024  -0.011
  0.105  -0.063   0.000  -0.072   0.111   0.000  -0.011   0.010


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      2.7491: real time      2.7687
    FORLOC:  cpu time      0.2710: real time      0.2723
    FORNL :  cpu time      9.5009: real time      9.5793
    STRESS:  cpu time     49.0978: real time     49.4987
    FORCOR:  cpu time      1.1603: real time      1.1672
    FORHAR:  cpu time      0.5114: real time      0.5146
    MIXING:  cpu time      0.1493: real time      0.1503
    OFIELD:  cpu time      0.0003: real time      0.0003

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

         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)   -2.84046

 E6    (eV) :    -2.1159
 E8    (eV) :    -0.7246
 % E8        : 25.51
    FORVDW:  cpu time      0.1464: real time      0.1472

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    46.30966    46.30966    46.30966
  Ewald  134923.35953134136.47223************    -0.00000    -0.00000 -2028.79134
  Hartree136797.48225136700.51556************     0.00000    -0.00000  -604.17855
  E(xc)    -620.17202  -624.94329  -607.26212     0.00000     0.00000    -9.53753
  Local  ************************268646.06135     0.00000    -0.00000  2404.19929
  n-local  -239.63269  -219.97263  -288.44280    -0.42402    -0.13176    35.78126
  augment     8.63539     8.58234     8.47861    -0.00000    -0.00000     0.07239
  Kinetic  2693.83714  2794.50634  2420.88717     1.79369     0.64190   198.82798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.54739    -3.59606    -2.86612     0.00000     0.00000    -0.17897
  -------------------------------------------------------------------------------------
  Total       1.98943     0.29802     6.04633     0.00000     0.00000    -3.80546
  in kB       1.29507     0.19401     3.93603     0.00000     0.00000    -2.47728
  external pressure =        1.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2461.18
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -30.073060509  0.000000000 56.922353887     0.000000000  0.000000000  0.017567791

  length of vectors
     9.089992317  4.756604528 64.378127810     0.124420510  0.210234001  0.017567791


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.564E+02 -.451E-13 -.862E+03   -.587E+02 0.220E-14 0.866E+03   0.208E+01 0.272E-19 -.310E+01   0.188E-03 0.214E-14 0.199E-02
   0.647E+02 -.203E-12 -.359E+03   -.670E+02 0.449E-14 0.364E+03   0.246E+01 0.168E-20 -.440E+01   0.229E-04 -.142E-14 0.275E-02
   0.813E+02 -.775E-14 -.733E+03   -.831E+02 0.416E-15 0.737E+03   0.174E+01 0.209E-19 -.318E+01   0.215E-03 -.107E-13 0.276E-02
   0.637E+02 0.542E-12 -.234E+03   -.660E+02 0.235E-14 0.239E+03   0.246E+01 -.117E-20 -.443E+01   -.168E-04 -.236E-14 0.268E-02
   0.646E+02 0.168E-12 0.136E+03   -.669E+02 0.121E-14 -.131E+03   0.251E+01 0.579E-19 -.449E+01   -.670E-05 -.149E-13 0.257E-02
   0.622E+02 -.409E-13 0.112E+02   -.645E+02 0.202E-14 -.640E+01   0.245E+01 -.187E-19 -.440E+01   0.870E-05 -.556E-14 0.259E-02
   0.544E+02 0.236E-12 0.380E+03   -.567E+02 0.285E-14 -.375E+03   0.232E+01 0.157E-19 -.403E+01   0.249E-04 -.215E-13 0.265E-02
   0.626E+02 0.841E-13 -.113E+03   -.649E+02 0.322E-14 0.118E+03   0.248E+01 -.137E-20 -.445E+01   0.907E-05 -.139E-13 0.260E-02
   0.653E+02 0.756E-12 0.254E+03   -.676E+02 0.226E-14 -.250E+03   0.256E+01 -.781E-20 -.459E+01   0.346E-05 0.869E-14 0.262E-02
   0.829E+02 0.461E-13 0.614E+03   -.855E+02 0.650E-15 -.608E+03   0.232E+01 -.291E-18 -.492E+01   -.608E-03 -.492E-14 0.254E-02
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   0.396E+02 0.108E-11 -.942E+03   -.420E+02 0.500E-15 0.947E+03   0.216E+01 -.198E-18 -.323E+01   -.535E-03 -.280E-14 0.134E-02
   0.150E+02 0.493E-12 0.963E+02   -.176E+02 -.255E-15 -.915E+02   0.281E+01 0.469E-19 -.525E+01   -.267E-04 0.553E-14 0.671E-03
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   -.586E+02 0.296E-11 0.108E+04   0.770E+02 0.247E-14 -.112E+04   -.177E+02 0.798E-17 0.365E+02   -.145E-03 0.126E-13 0.172E-02
   -.922E+02 0.450E-12 0.926E+03   0.112E+03 -.299E-14 -.962E+03   -.189E+02 0.820E-18 0.360E+02   0.247E-03 -.452E-13 0.298E-02
   -.100E+03 0.220E-12 0.124E+04   0.121E+03 0.151E-14 -.128E+04   -.200E+02 0.192E-17 0.376E+02   0.103E-02 0.207E-13 -.749E-03
   -.393E+02 0.692E-13 0.118E+04   0.578E+02 -.286E-14 -.121E+04   -.175E+02 -.867E-17 0.369E+02   -.358E-03 0.478E-14 0.627E-03
   -.678E+02 -.411E-13 -.312E+03   0.861E+02 -.274E-14 0.278E+03   -.180E+02 -.939E-20 0.350E+02   -.100E-03 0.282E-14 0.346E-02
   -.892E+02 -.604E-12 -.765E+03   0.107E+03 0.495E-16 0.730E+03   -.176E+02 -.756E-18 0.351E+02   -.501E-03 -.128E-13 0.270E-02
 -----------------------------------------------------------------------------------------------
   0.220E+03 0.113E-10 -.410E+03   -.171E-12 0.291E-13 -.114E-11   -.208E+03 -.222E-17 0.417E+03   -.136E-02 -.404E-13 0.899E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -18.50053      0.00000     35.01783        -0.460116     -0.000000      0.769708
    -16.51698      0.00000     31.26338        -0.111441     -0.000000      0.276763
    -15.73214      2.37830     34.07922        -0.213639     -0.000000      0.529872
    -13.74860      2.37830     30.32476        -0.105844      0.000000      0.270908
    -14.53343      0.00000     27.50892        -0.096866     -0.000000      0.246778
     -8.21183      2.37830     28.44753        -0.110137     -0.000000      0.283233
     -8.99667      0.00000     25.63169        -0.226892     -0.000000      0.504910
    -10.98021      0.00000     29.38615        -0.107218     -0.000000      0.274721
    -11.76505      2.37830     26.57030        -0.083748     -0.000000      0.223952
    -12.54989      0.00000     23.75446        -0.524408     -0.000000      1.045706
    -12.96376      0.00000     33.14060        -0.087800     -0.000000      0.242818
    -10.19537      2.37830     32.20199        -0.106427     -0.000000      0.264331
     -9.78151      2.37830     22.81584        -0.991780      0.000000      1.768618
     -6.22828      2.37830     24.69307        -0.298110      0.000000      0.673602
    -14.94730      0.00000     36.89506        -0.861916     -0.000000      1.884088
    -12.17892      2.37830     35.95645        -0.515309     -0.000000      0.765555
     -6.73859      2.37830     25.65898        -0.050372     -0.000000     -0.603208
    -19.01083      0.00000     35.98374         0.096648     -0.000000     -0.614124
    -14.25890      2.37830     31.29067         0.001227     -0.000000     -0.589943
    -15.04374      0.00000     28.47482        -0.018037     -0.000000     -0.574733
    -10.29181      2.37830     23.78175        -0.040665     -0.000000     -0.391358
    -12.68922      2.37830     36.92235         0.083545     -0.000000     -0.578332
    -17.02728      0.00000     32.22928        -0.007841     -0.000000     -0.584709
     -8.72213      2.37830     29.41344        -0.012622     -0.000000     -0.577267
     -9.50697      0.00000     26.59759         0.019230     -0.000000     -0.578208
    -13.47406      0.00000     34.10651        -0.066413     -0.000000     -0.450620
    -10.70568      2.37830     33.16790        -0.033949      0.000000     -0.547987
    -11.49052      0.00000     30.35205        -0.018327     -0.000000     -0.557180
    -13.06019      0.00000     24.72036        -0.120807     -0.000000     -0.505751
    -15.45761      0.00000     37.86097         0.045887     -0.000000     -0.618365
    -16.24245      2.37830     35.04512         0.078490     -0.000000     -0.660514
    -12.27535      2.37830     27.53621        -0.016981     -0.000000     -0.550453
    -17.95869      0.00000     33.99224         0.297422     -0.000000      0.099633
    -15.19030      2.37830     33.05363         0.058544     -0.000000      0.337319
     -9.65354      2.37830     31.17640         0.125766      0.000000      0.298057
     -7.66999      2.37830     27.42194         0.125254     -0.000000      0.308047
    -13.20676      2.37830     29.29917         0.117516      0.000000      0.299005
    -15.97514      0.00000     30.23779         0.122021     -0.000000      0.300964
    -14.40546      0.00000     35.86947         0.740894     -0.000000     -1.017919
    -10.43837      0.00000     28.36056         0.108509     -0.000000      0.304416
    -11.22321      2.37830     25.54471         0.111912      0.000000      0.258344
    -13.99160      0.00000     26.48333         0.148537     -0.000000      0.289814
     -5.68645      2.37830     23.66748         0.497329      0.000000     -0.329131
     -8.45483      0.00000     24.60610         0.265749      0.000000     -0.125267
     -9.23967      2.37830     21.79025         1.036927     -0.000000     -1.590011
    -12.00805      0.00000     22.72887         0.727973     -0.000000     -0.788474
    -12.42192      0.00000     32.11502         0.128482     -0.000000      0.275686
    -11.63708      2.37830     34.93086         0.349802     -0.000000      0.036708
 -----------------------------------------------------------------------------------
    total drift:                               12.145576      0.000000      6.416381


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -316.43978589 eV

  energy  without entropy=     -316.42702261  energy(sigma->0) =     -316.43340425
 


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


    POTLOK:  cpu time      1.0048: real time      1.0117


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


 writing wavefunctions
     LOOP+:  cpu time  17517.5957: real time  17663.3845
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   460841. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      94288. kBytes
   fftplans  :      68472. kBytes
   grid      :     120846. kBytes
   one-center:         36. kBytes
   wavefun   :     147199. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    17579.059
                            User time (sec):    17225.219
                          System time (sec):      353.841
                         Elapsed time (sec):    17728.243
  
                   Maximum memory used (kb):      966400.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3838966
                          Major page faults:          417
                 Voluntary context switches:         2189
