 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.28  20:05:45
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 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 = 0.1
   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  0.556-  17 1.09  28 1.16
   2  0.167  0.500  0.530-  15 1.09  35 1.16
   3  0.000  0.000  0.477-  16 1.09  34 1.16
   4  0.833  0.500  0.503-  19 1.09  27 1.16
   5  0.333  0.000  0.503-  13 1.09  32 1.16
   6  0.667  0.000  0.530-  23 1.09  30 1.16
   7  0.833  0.500  0.583-  22 1.09  36 1.16
   8  0.667  0.000  0.609-  20 1.09  29 1.16
   9  0.500  0.500  0.556-  14 1.09  26 1.16
  10  0.333  0.000  0.583-  18 1.09  25 1.16
  11  0.167  0.500  0.450-  21 1.09  33 1.16
  12  0.500  0.500  0.477-  24 1.09  31 1.16
  13  0.333  0.000  0.523-   5 1.09
  14  0.500  0.500  0.576-   9 1.09
  15  0.167  0.500  0.550-   2 1.09
  16  0.000  0.000  0.497-   3 1.09
  17  0.000  0.000  0.576-   1 1.09
  18  0.333  0.000  0.603-  10 1.09
  19  0.833  0.500  0.523-   4 1.09
  20  0.667  0.000  0.629-   8 1.09
  21  0.167  0.500  0.470-  11 1.09
  22  0.833  0.500  0.603-   7 1.09
  23  0.667  0.000  0.550-   6 1.09
  24  0.500  0.500  0.497-  12 1.09
  25  0.333  0.000  0.561-  10 1.16
  26  0.500  0.500  0.534-   9 1.16
  27  0.833  0.500  0.481-   4 1.16
  28  0.000  0.000  0.534-   1 1.16
  29  0.667  0.000  0.587-   8 1.16
  30  0.667  0.000  0.508-   6 1.16
  31  0.500  0.500  0.455-  12 1.16
  32  0.333  0.000  0.481-   5 1.16
  33  0.167  0.500  0.428-  11 1.16
  34  0.000  0.000  0.455-   3 1.16
  35  0.167  0.500  0.508-   2 1.16
  36  0.833  0.500  0.561-   7 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    12.7818190493
 B/A-ratio  =     0.3721383091
 C/A-ratio  =     3.9602516233
 COS(beta)  =    -0.0980066503
  
  Lattice vectors:
  
 A1 = (  12.7818190493,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  -4.9610201558,   0.0000000000,  50.3755265564)


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 :    3062.7342

  direct lattice vectors                    reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -17.742839205  0.000000000 50.375526556     0.000000000  0.000000000  0.019850909

  length of vectors
    12.781819049  4.756604528 53.408819673     0.082947006  0.210234001  0.019850909

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.000000000  0.556026491
     0.166666667  0.500000000  0.529525106
     1.000000000  0.000000000  0.476522337
     0.833333333  0.500000000  0.503023721
     0.333333333  0.000000000  0.503023721
     0.666666667  0.000000000  0.529525106
     0.833333333  0.500000000  0.582527876
     0.666666667  0.000000000  0.609029260
     0.500000000  0.500000000  0.556026491
     0.333333333  0.000000000  0.582527876
     0.166666667  0.500000000  0.450020952
     0.500000000  0.500000000  0.476522337
     0.333333333  0.000000000  0.523477663
     0.500000000  0.500000000  0.576480433
     0.166666667  0.500000000  0.549979048
     1.000000000  0.000000000  0.496976279
     1.000000000  0.000000000  0.576480433
     0.333333333  0.000000000  0.602981817
     0.833333333  0.500000000  0.523477663
     0.666666667  0.000000000  0.629483202
     0.166666667  0.500000000  0.470474894
     0.833333333  0.500000000  0.602981817
     0.666666667  0.000000000  0.549979048
     0.500000000  0.500000000  0.496976279
     0.333333333  0.000000000  0.560810063
     0.500000000  0.500000000  0.534308678
     0.833333333  0.500000000  0.481305909
     1.000000000  0.000000000  0.534308678
     0.666666667  0.000000000  0.587311448
     0.666666667  0.000000000  0.507807293
     0.500000000  0.500000000  0.454804524
     0.333333333  0.000000000  0.481305909
     0.166666667  0.500000000  0.428303139
     1.000000000  0.000000000  0.454804524
     0.166666667  0.500000000  0.507807293
     0.833333333  0.500000000  0.560810063

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.015647225 -0.000000000  0.005511132     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800 -0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.019850909     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.016589401  0.042046800  0.019850909

  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
  0.015647  0.000000  0.005511      2.000000
  0.031294  0.000000  0.011022      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.015647  0.042047  0.005511      4.000000
  0.031294  0.042047  0.011022      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.015647  0.084094  0.005511      4.000000
  0.031294  0.084094  0.011022      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13320
   dimension x,y,z NGX =   126 NGY =   48 NGZ =  540
   dimension x,y,z NGXF=   252 NGYF=   96 NGZF= 1080
   support grid    NGXF=   252 NGYF=   96 NGZF= 1080
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.39, 16.78, 16.81 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.78, 33.55, 33.62 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.  31.27 11.64130.64*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=  -0.373E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      85.08       574.12
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.556031  1.050746  4.206516  0.309170
  Thomas-Fermi vector in A             =   1.590023
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            20
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      900.00
  volume of cell :     3062.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -17.742839205  0.000000000 50.375526556     0.000000000  0.000000000  0.019850909

  length of vectors
    12.781819049  4.756604528 53.408819673     0.082947006  0.210234001  0.019850909


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.01564723  0.00000000  0.00551113       0.080
   0.03129445  0.00000000  0.01102226       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.01564723  0.04204680  0.00551113       0.160
   0.03129445  0.04204680  0.01102226       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.01564723  0.08409360  0.00551113       0.160
   0.03129445  0.08409360  0.01102226       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  0.55602649
   0.16666667  0.50000000  0.52952511
   0.00000000  0.00000000  0.47652234
   0.83333333  0.50000000  0.50302372
   0.33333333  0.00000000  0.50302372
   0.66666667  0.00000000  0.52952511
   0.83333333  0.50000000  0.58252788
   0.66666667  0.00000000  0.60902926
   0.50000000  0.50000000  0.55602649
   0.33333333  0.00000000  0.58252788
   0.16666667  0.50000000  0.45002095
   0.50000000  0.50000000  0.47652234
   0.33333333  0.00000000  0.52347766
   0.50000000  0.50000000  0.57648043
   0.16666667  0.50000000  0.54997905
   0.00000000  0.00000000  0.49697628
   0.00000000  0.00000000  0.57648043
   0.33333333  0.00000000  0.60298182
   0.83333333  0.50000000  0.52347766
   0.66666667  0.00000000  0.62948320
   0.16666667  0.50000000  0.47047489
   0.83333333  0.50000000  0.60298182
   0.66666667  0.00000000  0.54997905
   0.50000000  0.50000000  0.49697628
   0.33333333  0.00000000  0.56081006
   0.50000000  0.50000000  0.53430868
   0.83333333  0.50000000  0.48130591
   0.00000000  0.00000000  0.53430868
   0.66666667  0.00000000  0.58731145
   0.66666667  0.00000000  0.50780729
   0.50000000  0.50000000  0.45480452
   0.33333333  0.00000000  0.48130591
   0.16666667  0.50000000  0.42830314
   0.00000000  0.00000000  0.45480452
   0.16666667  0.50000000  0.50780729
   0.83333333  0.50000000  0.56081006
 
 position of ions in cartesian coordinates  (Angst):
  -9.86548862  0.00000000 28.01012725
  -7.26497564  2.37830226 26.67510605
  -8.45485920  0.00000000 24.00506363
   1.72644687  2.37830226 25.34008484
  -4.66446266  0.00000000 25.34008484
  -0.87406611  0.00000000 26.67510605
   0.31581745  2.37830226 29.34514846
  -2.28469554  0.00000000 30.68016967
  -3.47457910  2.37830226 28.01012725
  -6.07509208  0.00000000 29.34514846
  -5.85434622  2.37830226 22.67004242
  -2.06394967  2.37830226 24.00506363
  -5.02737366  0.00000000 26.37046293
  -3.83749010  2.37830226 29.04050535
  -7.62788664  2.37830226 27.70548414
  -8.81777020  0.00000000 25.03544172
 -10.22839962  0.00000000 29.04050535
  -6.43800308  0.00000000 30.37552656
   1.36353587  2.37830226 26.37046293
  -2.64760654  0.00000000 31.71054777
  -6.21725722  2.37830226 23.70042051
  -0.04709356  2.37830226 30.37552656
  -1.23697712  0.00000000 27.70548414
  -2.42686068  2.37830226 25.03544172
  -5.68975642  0.00000000 28.25110222
  -3.08924344  2.37830226 26.91608101
   2.11178253  2.37830226 24.24603859
  -9.48015296  0.00000000 26.91608101
  -1.89935988  0.00000000 29.58612342
  -0.48873046  0.00000000 25.58105980
  -1.67861402  2.37830226 22.91101738
  -4.27912700  0.00000000 24.24603859
  -5.46901056  2.37830226 21.57599617
  -8.06952354  0.00000000 22.91101738
  -6.87963998  2.37830226 25.58105980
   0.70115310  2.37830226 28.25110222
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  187841
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  187845
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  187952
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  187881
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  187794
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  187819
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  187616
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  187596
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  187677

 maximum and minimum number of plane-waves per node :     23567    23414

 maximum number of plane-waves:    187952
 maximum index in each direction: 
   IXMAX=   31   IYMAX=   11   IZMAX=  130
   IXMIN=  -31   IYMIN=  -12   IZMIN= -130


 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   261702. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      54217. kBytes
   fftplans  :      39825. kBytes
   grid      :      69758. kBytes
   one-center:         15. kBytes
   wavefun   :      67887. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 63   NGY = 23   NGZ =261
  (NGX  =252   NGY  = 96   NGZ  =***)
  gives a total of 378189 points

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


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


 Maximum index for augmentation-charges           649 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 3x 7x 1
 Maximum number of reciprocal cells 2x 1x 9

    FEWALD:  cpu time      0.0019: real time      0.0019


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




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


    POTLOK:  cpu time      0.2612: real time      0.2636
    SETDIJ:  cpu time      0.0083: real time      0.0087
     EDDAV:  cpu time      5.9836: real time      6.0574
       DOS:  cpu time      0.0024: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.2554: real time      6.3326

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1247319E+04  (-0.4575040E+04)
 number of electron     120.0000000 magnetization 
 augmentation part      120.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000306      0.000000      0.000868 electrons x Angstroem
 Tr[quadrupol]     -2042.427283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007215 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.92563032
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -63680.99437286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       404.72355459
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.07368728
  eigenvalues    EBANDS =      -407.95160131
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1247.31909046 eV

  energy without entropy =     1247.39277775  energy(sigma->0) =     1247.35593410


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




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


     EDDAV:  cpu time      7.7415: real time      7.8106
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      7.7421: real time      7.8111

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.1051335E+04  (-0.1002277E+04)
 number of electron     120.0000000 magnetization 
 augmentation part      120.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000306      0.000000      0.000868 electrons x Angstroem
 Tr[quadrupol]     -2042.427283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007215 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.92563032
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -63680.99437286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       404.72355459
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1459.36055736
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       195.98382170 eV

  energy without entropy =      195.98382170  energy(sigma->0) =      195.98382170


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




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


     EDDAV:  cpu time      6.3764: real time      6.4324
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      6.3769: real time      6.4329

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4276085E+03  (-0.4265040E+03)
 number of electron     120.0000000 magnetization 
 augmentation part      120.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000306      0.000000      0.000868 electrons x Angstroem
 Tr[quadrupol]     -2042.427283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007215 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.92563032
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -63680.99437286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       404.72355459
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1886.96903158
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -231.62465252 eV

  energy without entropy =     -231.62465252  energy(sigma->0) =     -231.62465252


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




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


     EDDAV:  cpu time      6.3988: real time      6.4541
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      6.3996: real time      6.4549

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3020676E+02  (-0.2998476E+02)
 number of electron     120.0000000 magnetization 
 augmentation part      120.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000306      0.000000      0.000868 electrons x Angstroem
 Tr[quadrupol]     -2042.427283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007215 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.92563032
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -63680.99437286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       404.72355459
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1917.17578979
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -261.83141073 eV

  energy without entropy =     -261.83141073  energy(sigma->0) =     -261.83141073


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




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


     EDDAV:  cpu time      7.0222: real time      7.0907
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4416: real time      0.4461
    MIXING:  cpu time      0.0148: real time      0.0151
    --------------------------------------------
      LOOP:  cpu time      7.4793: real time      7.5526

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.7624792E+00  (-0.7588434E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        4.2227319 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000306      0.000000      0.000868 electrons x Angstroem
 Tr[quadrupol]     -2042.427283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007215 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29416E+01    rms(broyden)= 0.29416E+01
  rms(prec ) = 0.29864E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        20.92563032
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -63680.99437286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       404.72355459
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1917.93826895
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -262.59388990 eV

  energy without entropy =     -262.59388990  energy(sigma->0) =     -262.59388990


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




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


    POTLOK:  cpu time      0.2536: real time      0.2556
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      6.1684: real time      6.2213
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4426: real time      0.4462
    MIXING:  cpu time      0.0146: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time      6.8817: real time      6.9417

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2058541E+02  (-0.4503209E+01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.6500270 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.031230      0.000000     -0.088668 electrons x Angstroem
 Tr[quadrupol]     -2042.768096

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000290 eV
 added-field ion interaction          0.737275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16163E+01    rms(broyden)= 0.16163E+01
  rms(prec ) = 0.16357E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2980
  1.2980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.66982995
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -63888.43038259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       417.65908723
  PAW double counting   =      6039.28974778    -6062.98997753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1701.12756337
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -242.00847931 eV

  energy without entropy =     -242.00847931  energy(sigma->0) =     -242.00847931


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




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


    POTLOK:  cpu time      0.2529: real time      0.2549
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      6.6709: real time      6.7329
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4389: real time      0.4425
    MIXING:  cpu time      0.0151: real time      0.0153
    --------------------------------------------
      LOOP:  cpu time      7.3797: real time      7.4475

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.4361215E+01  (-0.9246218E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.6591904 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.057372      0.000000     -0.162891 electrons x Angstroem
 Tr[quadrupol]     -2043.088099

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000978 eV
 added-field ion interaction          1.354436 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76201E+00    rms(broyden)= 0.76201E+00
  rms(prec ) = 0.78669E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5166
  0.9406  2.0927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.28630274
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -63976.67503645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.17667421
  PAW double counting   =      8369.76632571    -8394.48084236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1613.64146733
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.64726424 eV

  energy without entropy =     -237.64726424  energy(sigma->0) =     -237.64726424


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




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


    POTLOK:  cpu time      0.2539: real time      0.2558
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      6.7193: real time      6.7763
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4544: real time      0.4578
    MIXING:  cpu time      0.0159: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time      7.4458: real time      7.5083

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1297084E+01  (-0.2897558E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5053165 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.096066      0.000000     -0.272750 electrons x Angstroem
 Tr[quadrupol]     -2043.517288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002743 eV
 added-field ion interaction          2.267910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24934E+00    rms(broyden)= 0.24934E+00
  rms(prec ) = 0.29512E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4326
  2.0936  1.3485  0.8557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.19801234
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64034.55948474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.90568591
  PAW double counting   =     10444.62813177   -10469.91469931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1558.52860551
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.35018032 eV

  energy without entropy =     -236.35018032  energy(sigma->0) =     -236.35018032


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




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


    POTLOK:  cpu time      0.2515: real time      0.2533
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      6.5100: real time      6.5661
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.4518: real time      0.4556
    MIXING:  cpu time      0.0151: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time      7.2317: real time      7.2935

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.5207413E+00  (-0.5297370E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4817690 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.123226      0.000000     -0.349863 electrons x Angstroem
 Tr[quadrupol]     -2043.797843

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004513 eV
 added-field ion interaction          2.909099 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12433E+00    rms(broyden)= 0.12433E+00
  rms(prec ) = 0.18929E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3996
  2.1929  1.5509  0.9274  0.9274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.83743065
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64032.17270238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.65073584
  PAW double counting   =     10722.01084991   -10747.03141860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1561.04511372
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -235.82943907 eV

  energy without entropy =     -235.82943907  energy(sigma->0) =     -235.82943907


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




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


    POTLOK:  cpu time      0.2531: real time      0.2548
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      6.8504: real time      6.9086
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.4450: real time      0.4486
    MIXING:  cpu time      0.0152: real time      0.0153
    --------------------------------------------
      LOOP:  cpu time      7.5660: real time      7.6296

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3795812E+00  (-0.1170394E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4881982 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.147902      0.000000     -0.419925 electrons x Angstroem
 Tr[quadrupol]     -2044.069646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006502 eV
 added-field ion interaction          3.491665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77824E-01    rms(broyden)= 0.77824E-01
  rms(prec ) = 0.15529E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4132
  2.2107  1.6458  1.5064  0.9210  0.7822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.41800889
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64036.11113395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.68616702
  PAW double counting   =     10834.06602910   -10858.96570464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1557.46400352
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -235.44985788 eV

  energy without entropy =     -235.44985788  energy(sigma->0) =     -235.44985788


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




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


    POTLOK:  cpu time      0.2508: real time      0.2527
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      6.6221: real time      6.6853
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4500: real time      0.4539
    MIXING:  cpu time      0.0166: real time      0.0167
    --------------------------------------------
      LOOP:  cpu time      7.3429: real time      7.4121

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.4489883E+00  (-0.8573849E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4840003 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.183221      0.000000     -0.520202 electrons x Angstroem
 Tr[quadrupol]     -2044.453950

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.009978 eV
 added-field ion interaction          4.325464 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58604E-01    rms(broyden)= 0.58604E-01
  rms(prec ) = 0.13677E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4926
  2.5963  2.2249  1.5565  0.8412  0.8412  0.8953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.24833127
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64042.95094492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.77499876
  PAW double counting   =     10835.59218728   -10860.40623773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1551.17998347
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -235.00086958 eV

  energy without entropy =     -235.00086958  energy(sigma->0) =     -235.00086958


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




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


    POTLOK:  cpu time      0.2493: real time      0.2510
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      6.7413: real time      6.7987
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4351: real time      0.4386
    MIXING:  cpu time      0.0166: real time      0.0167
    --------------------------------------------
      LOOP:  cpu time      7.4458: real time      7.5085

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.7694737E+00  (-0.3458614E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4574303 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.261088      0.000000     -0.741282 electrons x Angstroem
 Tr[quadrupol]     -2045.299731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.020261 eV
 added-field ion interaction          6.163742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48474E-01    rms(broyden)= 0.48473E-01
  rms(prec ) = 0.11034E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5276
  3.2513  2.2958  1.4751  1.1043  0.8995  0.8995  0.7681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.07632655
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64057.13259524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.91676332
  PAW double counting   =     10806.83781793   -10831.52039859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1538.33008909
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -234.23139590 eV

  energy without entropy =     -234.23139590  energy(sigma->0) =     -234.23139590


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




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


    POTLOK:  cpu time      0.2499: real time      0.2516
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      6.9285: real time      6.9903
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4482: real time      0.4520
    MIXING:  cpu time      0.0168: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time      7.6471: real time      7.7145

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.5500667E+00  (-0.5634660E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4323272 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.349836      0.000000     -0.993254 electrons x Angstroem
 Tr[quadrupol]     -2046.270325

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.036375 eV
 added-field ion interaction          8.258884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10041E+00    rms(broyden)= 0.10041E+00
  rms(prec ) = 0.11713E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3721
  3.3576  2.3054  1.4482  1.1457  0.8986  0.8986  0.7696  0.1529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.15535414
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64069.48078845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.84001051
  PAW double counting   =     10758.42310908   -10783.01685011
  entropy T*S    EENTRO =        -0.04825796
  eigenvalues    EBANDS =     -1527.47468563
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.68132919 eV

  energy without entropy =     -233.63307123  energy(sigma->0) =     -233.65720021


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




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


    POTLOK:  cpu time      0.2496: real time      0.2512
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      6.3832: real time      6.4379
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.4561: real time      0.4613
    MIXING:  cpu time      0.0166: real time      0.0168
    --------------------------------------------
      LOOP:  cpu time      7.1103: real time      7.1721

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1380787E-01  (-0.1227072E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4448315 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.352640      0.000000     -1.001218 electrons x Angstroem
 Tr[quadrupol]     -2046.309517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.036961 eV
 added-field ion interaction          8.325103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51493E-01    rms(broyden)= 0.51492E-01
  rms(prec ) = 0.89662E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4273
  4.1430  2.2958  1.4612  1.4612  0.9030  0.9030  0.7689  0.4546  0.4546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.22098677
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64068.54174673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.74561188
  PAW double counting   =     10750.49614739   -10775.09758333
  entropy T*S    EENTRO =        -0.00434183
  eigenvalues    EBANDS =     -1528.40737469
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.66752132 eV

  energy without entropy =     -233.66317949  energy(sigma->0) =     -233.66535040


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




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


    POTLOK:  cpu time      0.2487: real time      0.2506
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time      6.9280: real time      6.9926
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.4553: real time      0.4593
    MIXING:  cpu time      0.0173: real time      0.0174
    --------------------------------------------
      LOOP:  cpu time      7.6534: real time      7.7240

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.4607523E+00  (-0.5609614E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3705186 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.401863      0.000000     -1.140970 electrons x Angstroem
 Tr[quadrupol]     -2046.856276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.047999 eV
 added-field ion interaction          9.487138 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10230E+01    rms(broyden)= 0.10230E+01
  rms(prec ) = 0.11452E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2832
  4.1397  2.2962  1.4610  1.4610  0.9033  0.9033  0.7685  0.4483  0.4483  0.0026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.37198371
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64074.28139689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.65757787
  PAW double counting   =     10749.31719742   -10773.90128322
  entropy T*S    EENTRO =        -0.14801552
  eigenvalues    EBANDS =     -1524.06511619
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -234.12827360 eV

  energy without entropy =     -233.98025808  energy(sigma->0) =     -234.05426584


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




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


    POTLOK:  cpu time      0.2485: real time      0.2520
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time      6.1574: real time      6.2151
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4611: real time      0.4652
    MIXING:  cpu time      0.0179: real time      0.0181
    --------------------------------------------
      LOOP:  cpu time      6.8888: real time      6.9544

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.4248270E+00  (-0.4929277E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3992730 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.395190      0.000000     -1.122026 electrons x Angstroem
 Tr[quadrupol]     -2046.787660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.046419 eV
 added-field ion interaction          9.329619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56703E+00    rms(broyden)= 0.56703E+00
  rms(prec ) = 0.63176E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2052
  4.1925  2.2904  1.4646  1.4646  0.9025  0.9025  0.7699  0.5134  0.5134  0.1895
  0.0538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.21604546
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64072.91805056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.63259711
  PAW double counting   =     10755.56220938   -10780.15726402
  entropy T*S    EENTRO =        -0.14120803
  eigenvalues    EBANDS =     -1524.81855514
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.70344658 eV

  energy without entropy =     -233.56223855  energy(sigma->0) =     -233.63284256


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




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


    POTLOK:  cpu time      0.2498: real time      0.2516
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      6.6156: real time      6.6839
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4501: real time      0.4537
    MIXING:  cpu time      0.0181: real time      0.0182
    --------------------------------------------
      LOOP:  cpu time      7.3368: real time      7.4106

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1846237E+00  (-0.1029339E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4441893 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.388604      0.000000     -1.103325 electrons x Angstroem
 Tr[quadrupol]     -2046.728138

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044884 eV
 added-field ion interaction          9.174120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34475E-01    rms(broyden)= 0.34425E-01
  rms(prec ) = 0.66185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4056
  5.4710  2.3295  2.3295  1.5014  0.7747  0.7747  0.9820  0.9820  0.7131  0.7131
  0.2507  0.0454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.06208148
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64070.42453641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.53940111
  PAW double counting   =     10765.96921036   -10790.58429793
  entropy T*S    EENTRO =        -0.03000243
  eigenvalues    EBANDS =     -1526.97145832
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.51882292 eV

  energy without entropy =     -233.48882049  energy(sigma->0) =     -233.50382170


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




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


    POTLOK:  cpu time      0.2494: real time      0.2523
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      6.1976: real time      6.2566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4484: real time      0.4522
    MIXING:  cpu time      0.0181: real time      0.0182
    --------------------------------------------
      LOOP:  cpu time      6.9174: real time      6.9832

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.9122862E-01  (-0.2947873E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4420398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.415071      0.000000     -1.178470 electrons x Angstroem
 Tr[quadrupol]     -2047.044064

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.051206 eV
 added-field ion interaction          9.798948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39193E-01    rms(broyden)= 0.39191E-01
  rms(prec ) = 0.65099E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4272
  5.3145  3.1493  2.1396  1.4640  1.4640  0.8380  0.8380  0.9451  0.6995  0.7042
  0.7042  0.2474  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.68058708
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64072.15293267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.42366001
  PAW double counting   =     10772.88899010   -10797.53611837
  entropy T*S    EENTRO =        -0.03287807
  eigenvalues    EBANDS =     -1525.61968159
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.42759430 eV

  energy without entropy =     -233.39471622  energy(sigma->0) =     -233.41115526


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




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


    POTLOK:  cpu time      0.2508: real time      0.2526
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time      6.8986: real time      6.9649
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4478: real time      0.4529
    MIXING:  cpu time      0.0199: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time      7.6211: real time      7.6945

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1399729E-01  (-0.1385038E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4461811 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.421049      0.000000     -1.195444 electrons x Angstroem
 Tr[quadrupol]     -2047.131067

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052692 eV
 added-field ion interaction          9.940085 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72197E-01    rms(broyden)= 0.72197E-01
  rms(prec ) = 0.98305E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4455
  5.6700  3.6773  2.1874  1.5928  1.5928  0.8596  0.8596  0.9301  0.6442  0.6442
  0.6438  0.6438  0.2468  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.82023859
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64071.83637676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.36959233
  PAW double counting   =     10766.70364950   -10791.36543001
  entropy T*S    EENTRO =        -0.00177439
  eigenvalues    EBANDS =     -1526.02427549
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.41359700 eV

  energy without entropy =     -233.41182262  energy(sigma->0) =     -233.41270981


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




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


    POTLOK:  cpu time      0.2489: real time      0.2509
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      6.1535: real time      6.2116
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4503: real time      0.4541
    MIXING:  cpu time      0.0188: real time      0.0189
    --------------------------------------------
      LOOP:  cpu time      6.8757: real time      6.9398

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.4953912E-01  (-0.7386039E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4440216 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.437982      0.000000     -1.243520 electrons x Angstroem
 Tr[quadrupol]     -2047.341258

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.057015 eV
 added-field ion interaction         10.339835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77106E-01    rms(broyden)= 0.77106E-01
  rms(prec ) = 0.10077E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6266
  5.8014  5.8014  2.2278  2.2278  1.5300  0.9641  0.9641  1.0055  0.7314  0.7314
  0.7459  0.6875  0.6875  0.2471  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.21566520
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64073.38393048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.33736759
  PAW double counting   =     10767.68225126   -10792.34264555
  entropy T*S    EENTRO =        -0.00300095
  eigenvalues    EBANDS =     -1524.79054418
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.36405789 eV

  energy without entropy =     -233.36105693  energy(sigma->0) =     -233.36255741


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




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


    POTLOK:  cpu time      0.2499: real time      0.2517
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time      6.3858: real time      6.4459
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4485: real time      0.4526
    MIXING:  cpu time      0.0188: real time      0.0202
    --------------------------------------------
      LOOP:  cpu time      7.1073: real time      7.1746

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5997643E-01  (-0.4757582E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4442687 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.478642      0.000000     -1.358962 electrons x Angstroem
 Tr[quadrupol]     -2047.882097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.068093 eV
 added-field ion interaction         11.299739 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93971E-01    rms(broyden)= 0.93971E-01
  rms(prec ) = 0.11435E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7505
  7.0608  7.0608  2.3629  2.2815  1.5493  1.0534  1.0534  0.7394  0.7394  0.8798
  0.7985  0.7985  0.6687  0.6687  0.2470  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.16449113
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64076.54434714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.25457501
  PAW double counting   =     10769.01979315   -10793.66610966
  entropy T*S    EENTRO =        -0.00158821
  eigenvalues    EBANDS =     -1522.45167496
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.30408146 eV

  energy without entropy =     -233.30249325  energy(sigma->0) =     -233.30328735


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




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


    POTLOK:  cpu time      0.2490: real time      0.2507
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      6.3091: real time      6.3689
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4445: real time      0.4485
    MIXING:  cpu time      0.0199: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time      7.0264: real time      7.0921

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1253799E-02  (-0.3839136E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4442632 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.502945      0.000000     -1.427963 electrons x Angstroem
 Tr[quadrupol]     -2048.221159

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.075183 eV
 added-field ion interaction         11.873481 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10968E+00    rms(broyden)= 0.10968E+00
  rms(prec ) = 0.12871E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8222
  8.0207  8.0207  2.4365  2.3009  1.5340  1.1631  1.1631  0.9214  0.8432  0.8432
  0.7091  0.7091  0.6949  0.6949  0.6300  0.2470  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.73114272
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64078.93972494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.24000129
  PAW double counting   =     10772.39630181   -10797.03913707
  entropy T*S    EENTRO =        -0.00044175
  eigenvalues    EBANDS =     -1520.61174894
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.30282766 eV

  energy without entropy =     -233.30238591  energy(sigma->0) =     -233.30260678


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




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


    POTLOK:  cpu time      0.2489: real time      0.2507
    SETDIJ:  cpu time      0.0030: real time      0.0031
     EDDAV:  cpu time      6.5879: real time      6.6516
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.4463: real time      0.4508
    MIXING:  cpu time      0.0201: real time      0.0202
    --------------------------------------------
      LOOP:  cpu time      7.3070: real time      7.3771

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2049458E-01  (-0.1461723E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4455588 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.520709      0.000000     -1.478398 electrons x Angstroem
 Tr[quadrupol]     -2048.492929

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.080588 eV
 added-field ion interaction         12.292847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11843E+00    rms(broyden)= 0.11843E+00
  rms(prec ) = 0.13746E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0315
  9.7972  9.7972  2.5351  2.4457  1.4898  1.4898  1.2619  1.2619  0.7227  0.7227
  0.9142  0.9142  0.7998  0.7998  0.6610  0.6610  0.2470  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.14510477
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64080.95284327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.23526254
  PAW double counting   =     10769.34160667   -10793.98375578
  entropy T*S    EENTRO =        -0.00012288
  eigenvalues    EBANDS =     -1519.02935350
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.32332224 eV

  energy without entropy =     -233.32319935  energy(sigma->0) =     -233.32326079


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




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


    POTLOK:  cpu time      0.2494: real time      0.2514
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      6.2707: real time      6.3285
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4506: real time      0.4543
    MIXING:  cpu time      0.0196: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time      6.9940: real time      7.0578

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.9833913E-02  (-0.9028284E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4446883 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.542121      0.000000     -1.539191 electrons x Angstroem
 Tr[quadrupol]     -2048.815053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.087352 eV
 added-field ion interaction         12.798339 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12321E+00    rms(broyden)= 0.12321E+00
  rms(prec ) = 0.14186E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0526
 10.5389 10.5389  2.6600  2.4260  1.5331  1.5331  1.2723  1.2723  0.7240  0.7240
  0.9250  0.9250  0.8264  0.8264  0.6769  0.6769  0.6281  0.2470  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.64383243
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64083.94611882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.23959250
  PAW double counting   =     10762.87755836   -10787.51813761
  entropy T*S    EENTRO =        -0.00050861
  eigenvalues    EBANDS =     -1516.53048579
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.31348832 eV

  energy without entropy =     -233.31297971  energy(sigma->0) =     -233.31323402


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




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


    POTLOK:  cpu time      0.2476: real time      0.2493
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      6.6246: real time      6.6876
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4481: real time      0.4532
    MIXING:  cpu time      0.0206: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time      7.3452: real time      7.4152

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1681489E-02  (-0.2049707E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4449384 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.553207      0.000000     -1.570667 electrons x Angstroem
 Tr[quadrupol]     -2048.999961

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.090961 eV
 added-field ion interaction         13.060060 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12420E+00    rms(broyden)= 0.12420E+00
  rms(prec ) = 0.14296E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1607
 11.1896 11.1896  2.8937  2.7264  2.0359  2.0359  1.5437  1.0961  1.0961  1.0387
  0.7185  0.7185  0.8892  0.8892  0.7669  0.7669  0.6629  0.6629  0.2470  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.90194433
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64085.58679506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.24184425
  PAW double counting   =     10760.29268878   -10784.93532440
  entropy T*S    EENTRO =        -0.00061163
  eigenvalues    EBANDS =     -1515.14969531
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.31516981 eV

  energy without entropy =     -233.31455818  energy(sigma->0) =     -233.31486400


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




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


    POTLOK:  cpu time      0.2504: real time      0.2522
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time      6.4210: real time      6.4791
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4497: real time      0.4533
    MIXING:  cpu time      0.0203: real time      0.0204
    --------------------------------------------
      LOOP:  cpu time      7.1453: real time      7.2090

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4591016E-01  (-0.3495374E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4426680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.577331      0.000000     -1.639159 electrons x Angstroem
 Tr[quadrupol]     -2049.378522

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099067 eV
 added-field ion interaction         13.629572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12119E+00    rms(broyden)= 0.12119E+00
  rms(prec ) = 0.13863E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1282
 11.5420 11.5420  2.9626  2.9100  1.9897  1.9897  1.5686  1.1441  1.1441  0.9977
  0.8954  0.8954  0.7188  0.7188  0.7700  0.7700  0.6600  0.6600  0.2470  0.5198
  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        34.46335013
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64089.28439215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.24499990
  PAW double counting   =     10755.90747714   -10780.55142583
  entropy T*S    EENTRO =        -0.00701350
  eigenvalues    EBANDS =     -1511.96303457
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.26925965 eV

  energy without entropy =     -233.26224616  energy(sigma->0) =     -233.26575290


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




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


    POTLOK:  cpu time      0.2501: real time      0.2517
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      6.5996: real time      6.6557
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4583: real time      0.4622
    MIXING:  cpu time      0.0198: real time      0.0200
    --------------------------------------------
      LOOP:  cpu time      7.3314: real time      7.3933

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2539500E-02  (-0.1952063E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4441709 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.580452      0.000000     -1.648022 electrons x Angstroem
 Tr[quadrupol]     -2049.441833

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100141 eV
 added-field ion interaction         13.703261 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12034E+00    rms(broyden)= 0.12034E+00
  rms(prec ) = 0.13867E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1685
 11.9271 11.9271  3.4104  3.4104  2.2838  1.7807  1.6943  1.2438  1.2438  0.9538
  0.9538  0.7194  0.7194  0.8933  0.8275  0.8275  0.7071  0.6625  0.6625  0.2470
  0.5673  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        34.53596483
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64089.46694481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.23698498
  PAW double counting   =     10756.68421321   -10781.33044285
  entropy T*S    EENTRO =        -0.00259541
  eigenvalues    EBANDS =     -1511.84975833
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.27179915 eV

  energy without entropy =     -233.26920374  energy(sigma->0) =     -233.27050145


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




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


    POTLOK:  cpu time      0.2483: real time      0.2501
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time      6.2725: real time      6.3255
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4491: real time      0.4532
    MIXING:  cpu time      0.0205: real time      0.0207
    --------------------------------------------
      LOOP:  cpu time      6.9947: real time      7.0536

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.2821441E-01  (-0.9663680E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4434118 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.595532      0.000000     -1.690836 electrons x Angstroem
 Tr[quadrupol]     -2049.675262

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.105412 eV
 added-field ion interaction         14.059265 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11985E+00    rms(broyden)= 0.11985E+00
  rms(prec ) = 0.13752E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2941
 13.1420 13.1420  4.5097  3.5314  2.1689  2.1689  1.5731  1.3341  1.3341  1.0717
  1.0717  0.7200  0.7200  0.9598  0.8468  0.8468  0.7510  0.7510  0.6629  0.6629
  0.2470  0.5028  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        34.88669819
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64091.11728578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.22668444
  PAW double counting   =     10759.25651869   -10783.90337503
  entropy T*S    EENTRO =        -0.00501909
  eigenvalues    EBANDS =     -1510.50858538
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.24358474 eV

  energy without entropy =     -233.23856565  energy(sigma->0) =     -233.24107519


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




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


    POTLOK:  cpu time      0.2493: real time      0.2511
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      6.2510: real time      6.3024
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.4506: real time      0.4545
    MIXING:  cpu time      0.0208: real time      0.0209
    --------------------------------------------
      LOOP:  cpu time      6.9756: real time      7.0329

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.4028061E-01  (-0.1589632E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4423677 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.619914      0.000000     -1.760062 electrons x Angstroem
 Tr[quadrupol]     -2050.043490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114220 eV
 added-field ion interaction         14.634871 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11782E+00    rms(broyden)= 0.11782E+00
  rms(prec ) = 0.13460E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3808
 14.5747 12.9542  5.7112  3.9847  2.3504  2.3504  1.4660  1.4660  1.4056  1.1614
  1.1614  0.2470  0.7195  0.7195  0.8831  0.8831  0.9027  0.8100  0.8100  0.6498
  0.6498  0.6634  0.5707  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.45349636
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64093.27169228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.21426694
  PAW double counting   =     10759.20957682   -10783.85323320
  entropy T*S    EENTRO =        -0.00882418
  eigenvalues    EBANDS =     -1508.86767381
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.20330413 eV

  energy without entropy =     -233.19447995  energy(sigma->0) =     -233.19889204


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




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


    POTLOK:  cpu time      0.2485: real time      0.2506
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      6.7392: real time      6.8025
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4475: real time      0.4510
    MIXING:  cpu time      0.0201: real time      0.0203
    --------------------------------------------
      LOOP:  cpu time      7.4591: real time      7.5283

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.7913498E-01  (-0.7214009E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4364802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.653023      0.000000     -1.854066 electrons x Angstroem
 Tr[quadrupol]     -2050.506155

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126747 eV
 added-field ion interaction         15.416517 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11211E+00    rms(broyden)= 0.11211E+00
  rms(prec ) = 0.12531E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2911
 15.1831 12.4300  5.6940  3.8792  2.3420  2.3420  1.4591  1.4591  1.4355  1.1664
  1.1664  0.7194  0.7194  0.8912  0.8912  0.8854  0.8204  0.8204  0.6813  0.6573
  0.6573  0.2470  0.5454  0.1403  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.22261584
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64095.52142387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.20445745
  PAW double counting   =     10758.60967760   -10783.24362366
  entropy T*S    EENTRO =        -0.02546095
  eigenvalues    EBANDS =     -1507.29119078
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.12416915 eV

  energy without entropy =     -233.09870820  energy(sigma->0) =     -233.11143867


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




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


    POTLOK:  cpu time      0.2527: real time      0.2545
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      6.4290: real time      6.4836
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4595: real time      0.4633
    MIXING:  cpu time      0.0215: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time      7.1647: real time      7.2251

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3431323E-02  (-0.2250076E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4386261 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.653271      0.000000     -1.854770 electrons x Angstroem
 Tr[quadrupol]     -2050.509245

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126843 eV
 added-field ion interaction         15.422366 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10915E+00    rms(broyden)= 0.10915E+00
  rms(prec ) = 0.12355E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2461
 15.0112 12.4543  5.8420  4.1056  2.3399  2.3399  1.5515  1.5515  1.5122  1.1537
  1.1537  0.7196  0.7196  0.8842  0.8842  0.8708  0.8154  0.8154  0.6866  0.6609
  0.6609  0.5067  0.2470  0.4328  0.4328  0.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.22836801
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64095.23947769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.19945325
  PAW double counting   =     10758.70939577   -10783.34333591
  entropy T*S    EENTRO =        -0.01869418
  eigenvalues    EBANDS =     -1507.57722631
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.12073783 eV

  energy without entropy =     -233.10204365  energy(sigma->0) =     -233.11139074


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




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


    POTLOK:  cpu time      0.2525: real time      0.2545
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      6.8355: real time      6.8935
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4534: real time      0.4570
    MIXING:  cpu time      0.0212: real time      0.0214
    --------------------------------------------
      LOOP:  cpu time      7.5647: real time      7.6286

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.5966626E-01  (-0.4976095E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4352192 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.680766      0.000000     -1.932833 electrons x Angstroem
 Tr[quadrupol]     -2050.867424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.137745 eV
 added-field ion interaction         16.071461 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10508E+00    rms(broyden)= 0.10508E+00
  rms(prec ) = 0.11744E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2526
 13.7877 13.6074  5.2193  5.2193  2.2735  2.2735  1.7021  1.7021  1.5644  1.1397
  1.1397  1.1208  1.1208  0.7192  0.7192  0.9078  0.9078  0.8841  0.8355  0.8355
  0.7090  0.6646  0.6646  0.2470  0.5456  0.0455  0.2633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.86656107
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.15990078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.19009419
  PAW double counting   =     10760.05877082   -10784.68952596
  entropy T*S    EENTRO =        -0.02682319
  eigenvalues    EBANDS =     -1507.22102695
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.06107157 eV

  energy without entropy =     -233.03424838  energy(sigma->0) =     -233.04765997


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




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


    POTLOK:  cpu time      0.2510: real time      0.2528
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      6.2050: real time      6.2581
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4604: real time      0.4640
    MIXING:  cpu time      0.0222: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time      6.9410: real time      6.9997

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.8095767E-01  (-0.1962060E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4352817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.725277      0.000000     -2.059208 electrons x Angstroem
 Tr[quadrupol]     -2051.421116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156346 eV
 added-field ion interaction         17.122266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93485E-01    rms(broyden)= 0.93485E-01
  rms(prec ) = 0.10577E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2657
 13.7850 13.7850  5.5970  5.5970  2.2847  2.2847  2.1008  2.1008  1.5633  1.2531
  1.2531  1.1322  1.1322  0.9243  0.9243  0.7191  0.7191  0.8558  0.8558  0.8671
  0.2470  0.6685  0.6685  0.6832  0.5498  0.5498  0.0455  0.2913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.89876542
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.03207125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.16323736
  PAW double counting   =     10760.45987588   -10785.09048136
  entropy T*S    EENTRO =        -0.02318722
  eigenvalues    EBANDS =     -1508.27703195
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.98011390 eV

  energy without entropy =     -232.95692668  energy(sigma->0) =     -232.96852029


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




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


    POTLOK:  cpu time      0.2522: real time      0.2541
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      7.7253: real time      7.8102
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4598: real time      0.4679
    MIXING:  cpu time      0.0217: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time      8.4616: real time      8.5570

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3361969E-01  (-0.1193761E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4253752 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.749980      0.000000     -2.129344 electrons x Angstroem
 Tr[quadrupol]     -2051.723132

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.167178 eV
 added-field ion interaction         17.705448 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70851E-01    rms(broyden)= 0.70851E-01
  rms(prec ) = 0.77153E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2296
 14.0864 14.0864  5.9118  5.9118  2.2920  2.2920  2.0671  2.0671  1.5971  1.1965
  1.1965  1.0692  1.0692  0.7191  0.7191  0.9081  0.9081  0.8834  0.8499  0.8499
  0.6659  0.6659  0.6689  0.5785  0.5785  0.2470  0.2432  0.0455  0.2849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.47111561
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.50451251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.15741125
  PAW double counting   =     10757.69423221   -10782.32091877
  entropy T*S    EENTRO =        -0.05234516
  eigenvalues    EBANDS =     -1508.31225607
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94649421 eV

  energy without entropy =     -232.89414905  energy(sigma->0) =     -232.92032163


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




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


    POTLOK:  cpu time      0.2486: real time      0.2549
    SETDIJ:  cpu time      0.0024: real time      0.0025
     EDDAV:  cpu time      6.4674: real time      6.5404
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4565: real time      0.4603
    MIXING:  cpu time      0.0230: real time      0.0231
    --------------------------------------------
      LOOP:  cpu time      7.1985: real time      7.2817

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7786974E-03  (-0.1407462E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4269887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.751948      0.000000     -2.134933 electrons x Angstroem
 Tr[quadrupol]     -2051.756482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168057 eV
 added-field ion interaction         17.751921 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69851E-01    rms(broyden)= 0.69851E-01
  rms(prec ) = 0.76654E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1829
 14.2368 14.2368  5.8792  5.8792  2.3058  2.3058  2.0354  2.0354  1.5957  0.6739
  1.1911  1.1911  1.0753  1.0753  0.7191  0.7191  0.8976  0.8976  0.8925  0.8490
  0.8490  0.6664  0.6664  0.6726  0.5571  0.5571  0.2470  0.0455  0.2351  0.2992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.51670970
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.82219409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.15877722
  PAW double counting   =     10758.63096366   -10783.25842324
  entropy T*S    EENTRO =        -0.04777856
  eigenvalues    EBANDS =     -1508.04454943
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94571552 eV

  energy without entropy =     -232.89793696  energy(sigma->0) =     -232.92182624


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




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


    POTLOK:  cpu time      0.2546: real time      0.2567
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      7.0810: real time      7.1407
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4655: real time      0.4695
    MIXING:  cpu time      0.0223: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time      7.8259: real time      7.8919

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.9742699E-04  (-0.5476045E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4268560 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.752004      0.000000     -2.135092 electrons x Angstroem
 Tr[quadrupol]     -2051.756928

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168082 eV
 added-field ion interaction         17.753240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69601E-01    rms(broyden)= 0.69601E-01
  rms(prec ) = 0.76362E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1229
 14.2771 14.2771  5.9077  5.9077  2.2984  2.2984  2.0089  2.0089  1.6141  0.7909
  1.2015  1.2015  1.0798  1.0798  0.9022  0.9022  0.7191  0.7191  0.8816  0.8439
  0.8439  0.6679  0.6679  0.6706  0.5709  0.5709  0.0455  0.0728  0.2470  0.3001
  0.2332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.51800385
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.81438762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.15863698
  PAW double counting   =     10758.62507733   -10783.25251424
  entropy T*S    EENTRO =        -0.04792512
  eigenvalues    EBANDS =     -1508.05328848
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94561809 eV

  energy without entropy =     -232.89769297  energy(sigma->0) =     -232.92165553


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




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


    POTLOK:  cpu time      0.2519: real time      0.2538
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      5.5397: real time      5.5863
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4578: real time      0.4615
    MIXING:  cpu time      0.0232: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time      6.2745: real time      6.3269

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1033630E-03  (-0.2178633E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4267707 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.752095      0.000000     -2.135351 electrons x Angstroem
 Tr[quadrupol]     -2051.758301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.168122 eV
 added-field ion interaction         17.755395 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69443E-01    rms(broyden)= 0.69443E-01
  rms(prec ) = 0.76168E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0771
 14.2344 14.2344  5.9964  5.9964  2.2944  2.2944  2.0366  2.0366  1.6245  0.5567
  0.5567  1.1978  1.1978  1.0832  1.0832  0.7191  0.7191  0.9066  0.9066  0.8732
  0.8430  0.8430  0.6689  0.6689  0.6686  0.5848  0.5848  0.0455  0.2470  0.1796
  0.3241  0.2622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.52011766
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.83607840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.15900687
  PAW double counting   =     10758.69616512   -10783.32360991
  entropy T*S    EENTRO =        -0.04809811
  eigenvalues    EBANDS =     -1508.03379717
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94551473 eV

  energy without entropy =     -232.89741662  energy(sigma->0) =     -232.92146567


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




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


    POTLOK:  cpu time      0.2517: real time      0.2536
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      6.5798: real time      6.6426
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4591: real time      0.4629
    MIXING:  cpu time      0.0230: real time      0.0231
    --------------------------------------------
      LOOP:  cpu time      7.3165: real time      7.3852

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.5951381E-02  (-0.2824663E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4207963 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.759241      0.000000     -2.155641 electrons x Angstroem
 Tr[quadrupol]     -2051.834475

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171332 eV
 added-field ion interaction         17.924103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50129E-01    rms(broyden)= 0.50129E-01
  rms(prec ) = 0.54377E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0408
 14.3236 14.3236  5.9732  5.9732  2.2681  2.2681  2.0356  2.0356  1.6447  0.8686
  0.8686  1.1914  1.1914  1.0541  1.0541  0.9085  0.9085  0.7190  0.7190  0.8819
  0.8300  0.8300  0.6685  0.6685  0.6698  0.5902  0.5902  0.0455  0.2470  0.2659
  0.2659  0.1747  0.2884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.68561600
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.38101840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14709533
  PAW double counting   =     10756.02791811   -10780.65370690
  entropy T*S    EENTRO =        -0.06470343
  eigenvalues    EBANDS =     -1508.62154328
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.93956334 eV

  energy without entropy =     -232.87485991  energy(sigma->0) =     -232.90721163


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




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


    POTLOK:  cpu time      0.2496: real time      0.2515
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      6.4179: real time      6.4778
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4659: real time      0.4696
    MIXING:  cpu time      0.0235: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time      7.1601: real time      7.2260

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1264945E-04  (-0.1720770E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4208492 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.759252      0.000000     -2.155670 electrons x Angstroem
 Tr[quadrupol]     -2051.834595

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171337 eV
 added-field ion interaction         17.924348 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49631E-01    rms(broyden)= 0.49631E-01
  rms(prec ) = 0.53889E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9924
 14.5376 14.5376  5.9435  5.9435  2.2571  2.2571  2.1162  2.1162  1.6315  0.8740
  0.8740  1.1648  1.1648  1.0238  1.0238  0.7191  0.7191  0.9032  0.9032  0.8904
  0.8480  0.8480  0.6704  0.6704  0.6620  0.5917  0.5917  0.0138  0.0455  0.2470
  0.3207  0.1870  0.2225  0.2225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.68585599
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.38250110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14710843
  PAW double counting   =     10756.02946906   -10780.65525654
  entropy T*S    EENTRO =        -0.06472873
  eigenvalues    EBANDS =     -1508.62030231
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.93957599 eV

  energy without entropy =     -232.87484726  energy(sigma->0) =     -232.90721163


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




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


    POTLOK:  cpu time      0.2515: real time      0.2533
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      6.6571: real time      6.7143
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4654: real time      0.4693
    MIXING:  cpu time      0.0241: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time      7.4010: real time      7.4641

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2994572E-04  (-0.5086591E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4209707 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.759532      0.000000     -2.156467 electrons x Angstroem
 Tr[quadrupol]     -2051.839689

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.171464 eV
 added-field ion interaction         17.930970 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50599E-01    rms(broyden)= 0.50599E-01
  rms(prec ) = 0.54961E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9445
 14.5471 14.5471  6.0491  6.0491  2.1935  2.1935  2.2196  2.2196  1.6403  1.1732
  1.1732  0.4645  0.5701  0.5701  1.0261  1.0261  0.8899  0.8899  0.7192  0.7192
  0.9113  0.8407  0.8407  0.6661  0.6661  0.6562  0.5859  0.5859  0.4456  0.2470
  0.1151  0.1151  0.0455  0.1794  0.2782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.69235160
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.45783711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14801864
  PAW double counting   =     10756.00877304   -10780.63456574
  entropy T*S    EENTRO =        -0.06471554
  eigenvalues    EBANDS =     -1508.55241005
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.93960594 eV

  energy without entropy =     -232.87489040  energy(sigma->0) =     -232.90724817


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




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


    POTLOK:  cpu time      0.2528: real time      0.2545
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      6.5478: real time      6.6035
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4697: real time      0.4733
    MIXING:  cpu time      0.0254: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time      7.2982: real time      7.3595

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7301341E-03  (-0.4124807E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4192200 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.761336      0.000000     -2.161588 electrons x Angstroem
 Tr[quadrupol]     -2051.863485

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172279 eV
 added-field ion interaction         17.973557 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49504E-01    rms(broyden)= 0.49504E-01
  rms(prec ) = 0.53730E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9444
 14.5384 14.5384  6.1112  6.1112  1.4764  2.2886  2.2886  2.1786  2.1786  1.6358
  0.7825  0.7825  1.1721  1.1721  0.9857  0.9857  0.8907  0.8907  0.7192  0.7192
  0.9088  0.8441  0.8441  0.6690  0.6690  0.6600  0.5958  0.5958  0.0900  0.0900
  0.2470  0.4179  0.4179  0.0455  0.1778  0.2812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.73412316
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.59230553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14923149
  PAW double counting   =     10757.24413756   -10781.87004704
  entropy T*S    EENTRO =        -0.06788904
  eigenvalues    EBANDS =     -1508.45690562
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.93887581 eV

  energy without entropy =     -232.87098676  energy(sigma->0) =     -232.90493128


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




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


    POTLOK:  cpu time      0.2509: real time      0.2529
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time      6.3905: real time      6.4452
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4653: real time      0.4691
    MIXING:  cpu time      0.0256: real time      0.0258
    --------------------------------------------
      LOOP:  cpu time      7.1357: real time      7.1964

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1457235E-03  (-0.3456204E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4191564 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.761522      0.000000     -2.162117 electrons x Angstroem
 Tr[quadrupol]     -2051.864559

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.172363 eV
 added-field ion interaction         17.977953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48270E-01    rms(broyden)= 0.48270E-01
  rms(prec ) = 0.52495E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8936
 14.5200 14.5200  6.1370  6.1370  2.2981  2.2981  2.1837  2.1837  1.2183  1.6298
  1.1722  1.1722  0.7194  0.7194  0.9944  0.9944  0.3452  0.8863  0.8863  0.7192
  0.7192  0.9104  0.8440  0.8440  0.6678  0.6678  0.6569  0.6022  0.6022  0.4408
  0.4408  0.2470  0.0903  0.0903  0.0455  0.1778  0.2808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.73843435
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.52883687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14830592
  PAW double counting   =     10756.99115629   -10781.61702769
  entropy T*S    EENTRO =        -0.06816160
  eigenvalues    EBANDS =     -1508.52337972
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.93873008 eV

  energy without entropy =     -232.87056848  energy(sigma->0) =     -232.90464928


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




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


    POTLOK:  cpu time      0.2492: real time      0.2509
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      6.5720: real time      6.6280
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4657: real time      0.4693
    MIXING:  cpu time      0.0263: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time      7.3173: real time      7.3790

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.5634872E-03  (-0.2514776E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4121148 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.768501      0.000000     -2.181931 electrons x Angstroem
 Tr[quadrupol]     -2051.945917

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175537 eV
 added-field ion interaction         18.142705 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49502E-01    rms(broyden)= 0.49502E-01
  rms(prec ) = 0.58427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8715
 14.5363 14.5363  6.0867  6.0867  2.2854  2.2854  2.1922  2.1922  1.1697  1.1697
  1.6178  1.1711  1.1711  0.7515  0.7515  1.0075  1.0075  0.8867  0.8867  0.8994
  0.8526  0.8526  0.7192  0.7192  0.6674  0.6674  0.6622  0.5979  0.5979  0.0899
  0.0899  0.0455  0.4082  0.4082  0.2470  0.1781  0.3419  0.2794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.90001362
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.45757046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14268185
  PAW double counting   =     10755.96781862   -10780.59332359
  entropy T*S    EENTRO =        -0.08542261
  eigenvalues    EBANDS =     -1508.73314325
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.93816660 eV

  energy without entropy =     -232.85274399  energy(sigma->0) =     -232.89545529


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




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


    POTLOK:  cpu time      0.2514: real time      0.2532
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      6.3949: real time      6.4551
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4642: real time      0.4680
    MIXING:  cpu time      0.0271: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time      7.1406: real time      7.2065

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3938356E-04  (-0.1514541E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4123088 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.768473      0.000000     -2.181851 electrons x Angstroem
 Tr[quadrupol]     -2051.945872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175524 eV
 added-field ion interaction         18.142036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49242E-01    rms(broyden)= 0.49242E-01
  rms(prec ) = 0.58076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8260
 14.5383 14.5383  6.0845  6.0845  2.2800  2.2800  2.1960  2.1960  1.2041  1.2041
  1.6168  1.1707  1.1707  1.0132  1.0132  0.7559  0.7559  0.8861  0.8861  0.8969
  0.8537  0.8537  0.7192  0.7192  0.6675  0.6675  0.6633  0.5962  0.5962  0.0899
  0.0899  0.4075  0.4075  0.0455  0.0486  0.2470  0.1781  0.3155  0.2783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.89935747
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.46879590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14284942
  PAW double counting   =     10755.98503180   -10780.61058222
  entropy T*S    EENTRO =        -0.08519627
  eigenvalues    EBANDS =     -1508.72157074
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.93812721 eV

  energy without entropy =     -232.85293094  energy(sigma->0) =     -232.89552908


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




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


    POTLOK:  cpu time      0.2526: real time      0.2545
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      6.6331: real time      6.6895
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4562: real time      0.4601
    MIXING:  cpu time      0.0263: real time      0.0265
    --------------------------------------------
      LOOP:  cpu time      7.3701: real time      7.4326

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2819537E-03  (-0.5505482E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4116243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.769129      0.000000     -2.183714 electrons x Angstroem
 Tr[quadrupol]     -2051.952053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.175824 eV
 added-field ion interaction         18.157534 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50895E-01    rms(broyden)= 0.50895E-01
  rms(prec ) = 0.60561E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8517
 14.5386 14.5386  6.1331  6.1331  1.7448  1.7448  2.3449  2.3449  2.2295  2.1312
  1.6247  0.9385  0.9385  1.1692  1.1692  1.0446  1.0446  0.9295  0.8747  0.8747
  0.8420  0.8420  0.7193  0.7193  0.6679  0.6679  0.6595  0.6595  0.5948  0.4558
  0.4558  0.4602  0.4602  0.2470  0.4426  0.0899  0.0899  0.0455  0.2804  0.1780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.91455525
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.37726652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14126285
  PAW double counting   =     10756.13595880   -10780.76161427
  entropy T*S    EENTRO =        -0.08718211
  eigenvalues    EBANDS =     -1508.82490240
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.93840917 eV

  energy without entropy =     -232.85122706  energy(sigma->0) =     -232.89481811


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




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


    POTLOK:  cpu time      0.2489: real time      0.2507
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time      6.3909: real time      6.4512
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4631: real time      0.4671
    MIXING:  cpu time      0.0275: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time      7.1360: real time      7.2023

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9868382E-02  (-0.6460962E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3987863 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.779242      0.000000     -2.212428 electrons x Angstroem
 Tr[quadrupol]     -2052.062296

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180478 eV
 added-field ion interaction         18.396283 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11863E+00    rms(broyden)= 0.11863E+00
  rms(prec ) = 0.14110E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8289
 14.6071 14.6071  6.1775  6.1775  2.3698  2.3698  1.7514  1.7514  2.2677  2.0618
  1.6474  1.1046  1.1046  1.1792  1.1792  1.0117  1.0117  0.9366  0.8725  0.8725
  0.8243  0.8243  0.7192  0.7192  0.6575  0.6575  0.6546  0.6546  0.6060  0.5154
  0.5154  0.0899  0.0899  0.4773  0.4773  0.0455  0.2470  0.3446  0.3446  0.1779
  0.2804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.14865008
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64095.84724333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.13302053
  PAW double counting   =     10758.18789571   -10782.81485711
  entropy T*S    EENTRO =        -0.11541120
  eigenvalues    EBANDS =     -1509.56111146
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94827755 eV

  energy without entropy =     -232.83286635  energy(sigma->0) =     -232.89057195


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




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


    POTLOK:  cpu time      0.2470: real time      0.2487
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      6.3593: real time      6.4130
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4647: real time      0.4682
    MIXING:  cpu time      0.0275: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      7.1035: real time      7.1629

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2821100E-02  (-0.3998924E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4017988 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.777852      0.000000     -2.208480 electrons x Angstroem
 Tr[quadrupol]     -2052.043963

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.179835 eV
 added-field ion interaction         18.363458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10216E+00    rms(broyden)= 0.10216E+00
  rms(prec ) = 0.12169E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8361
 14.6847 14.6847  6.3601  6.3601  2.0601  2.0601  2.4374  2.4374  2.2700  1.9768
  1.6660  1.2989  1.2989  1.1847  1.1847  0.9716  0.9716  0.9195  0.8722  0.8722
  0.8370  0.8370  0.7194  0.7194  0.6019  0.6019  0.6528  0.6528  0.6449  0.6449
  0.6040  0.4947  0.4947  0.3671  0.3671  0.0899  0.0899  0.2470  0.0455  0.1780
  0.3731  0.2804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.11646813
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64095.69781252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.13195632
  PAW double counting   =     10758.38851019   -10783.01567991
  entropy T*S    EENTRO =        -0.10912327
  eigenvalues    EBANDS =     -1509.68055461
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94545645 eV

  energy without entropy =     -232.83633318  energy(sigma->0) =     -232.89089481


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




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


    POTLOK:  cpu time      0.2486: real time      0.2502
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time      6.6570: real time      6.7197
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4565: real time      0.4603
    MIXING:  cpu time      0.0280: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time      7.3944: real time      7.4628

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1662589E-03  (-0.3724330E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4011413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.779944      0.000000     -2.214418 electrons x Angstroem
 Tr[quadrupol]     -2052.076750

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180803 eV
 added-field ion interaction         18.412837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10366E+00    rms(broyden)= 0.10366E+00
  rms(prec ) = 0.12347E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8462
 14.9015 14.9015  6.3100  6.3100  2.5269  2.5269  2.4023  2.4023  2.2629  2.0351
  1.4619  1.4619  1.6385  1.1898  1.1898  0.9537  0.9537  0.9365  0.8732  0.8732
  0.6952  0.6952  0.8212  0.8212  0.7193  0.7193  0.6681  0.6681  0.6540  0.6540
  0.5891  0.0899  0.0899  0.4937  0.4937  0.4067  0.4067  0.0455  0.2470  0.4203
  0.4203  0.1780  0.2804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.16487871
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64095.95601797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.13751241
  PAW double counting   =     10761.92270579   -10786.55151991
  entropy T*S    EENTRO =        -0.10938022
  eigenvalues    EBANDS =     -1509.47458074
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94562271 eV

  energy without entropy =     -232.83624249  energy(sigma->0) =     -232.89093260


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




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


    POTLOK:  cpu time      0.2473: real time      0.2492
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      6.7050: real time      6.7620
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4682: real time      0.4718
    MIXING:  cpu time      0.0286: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time      7.4539: real time      7.5166

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.2810875E-02  (-0.6735104E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4042026 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.780153      0.000000     -2.215012 electrons x Angstroem
 Tr[quadrupol]     -2052.083345

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.180900 eV
 added-field ion interaction         18.417770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92783E-01    rms(broyden)= 0.92783E-01
  rms(prec ) = 0.10971E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8197
 14.9294 14.9294  6.3397  6.3397  2.6550  2.6550  2.4212  2.4212  2.2828  1.9769
  1.3879  1.3879  1.6502  1.1874  1.1874  0.9455  0.9455  0.7026  0.7026  0.9428
  0.8768  0.8768  0.8281  0.8281  0.7192  0.7192  0.6565  0.6565  0.6518  0.6518
  0.5991  0.5255  0.5255  0.0899  0.0899  0.4348  0.4348  0.4144  0.4144  0.2470
  0.0455  0.1780  0.3323  0.2804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.16971565
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64095.93329390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.13885291
  PAW double counting   =     10764.36478121   -10788.99574832
  entropy T*S    EENTRO =        -0.10357054
  eigenvalues    EBANDS =     -1509.50432806
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94281183 eV

  energy without entropy =     -232.83924129  energy(sigma->0) =     -232.89102656


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




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


    POTLOK:  cpu time      0.2492: real time      0.2512
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      6.4230: real time      6.4847
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4539: real time      0.4575
    MIXING:  cpu time      0.0306: real time      0.0308
    --------------------------------------------
      LOOP:  cpu time      7.1618: real time      7.2293

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2516725E-02  (-0.3911900E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4004465 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.783709      0.000000     -2.225109 electrons x Angstroem
 Tr[quadrupol]     -2052.133162

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.182553 eV
 added-field ion interaction         18.501726 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11384E+00    rms(broyden)= 0.11384E+00
  rms(prec ) = 0.13446E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8523
 18.4672 10.0259  7.9659  5.4267  2.2822  2.2822  2.5568  2.1895  2.1895  1.4432
  1.4432  0.8566  1.2562  1.2562  1.2459  0.8703  0.8703  0.9227  0.9227  0.0856
  0.0856  0.4722  0.4722  0.6998  0.6998  0.7888  0.7888  0.7633  0.0423  0.6336
  0.6336  0.4683  0.4683  0.5183  0.5183  0.3045  0.3045  0.4471  0.1818  0.2427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.25201806
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.27293288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14199294
  PAW double counting   =     10765.75731834   -10790.38902123
  entropy T*S    EENTRO =        -0.11201542
  eigenvalues    EBANDS =     -1509.24346761
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94532856 eV

  energy without entropy =     -232.83331314  energy(sigma->0) =     -232.88932085


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




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


    POTLOK:  cpu time      0.2464: real time      0.2483
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time      6.4612: real time      6.5165
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.4608: real time      0.4644
    MIXING:  cpu time      0.0275: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      7.2021: real time      7.2632

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3054572E-02  (-0.3333396E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3979185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.782458      0.000000     -2.221558 electrons x Angstroem
 Tr[quadrupol]     -2052.116885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.181971 eV
 added-field ion interaction         18.472201 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12306E+00    rms(broyden)= 0.12306E+00
  rms(prec ) = 0.14639E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8886
 18.4881  9.2255  9.2255  5.7344  2.6346  1.9478  1.9478  2.5202  2.2423  2.2423
  1.5056  1.5056  1.7052  1.2024  1.2024  0.8835  0.8835  0.9523  0.9523  0.0861
  0.0861  0.3948  0.3948  0.0458  0.6131  0.6131  0.8116  0.8116  0.4892  0.4892
  0.1761  0.2478  0.2478  0.6715  0.6715  0.4323  0.6791  0.6791  0.6169  0.6169
  0.5549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.22307500
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.39180062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14320697
  PAW double counting   =     10765.14659765   -10789.77565985
  entropy T*S    EENTRO =        -0.11803149
  eigenvalues    EBANDS =     -1509.09655001
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94838313 eV

  energy without entropy =     -232.83035164  energy(sigma->0) =     -232.88936738


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




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


    POTLOK:  cpu time      0.2470: real time      0.2491
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      6.6889: real time      6.7467
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4537: real time      0.4575
    MIXING:  cpu time      0.0286: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time      7.4231: real time      7.4870

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2806502E-01  (-0.1151440E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3784225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.792985      0.000000     -2.251445 electrons x Angstroem
 Tr[quadrupol]     -2052.245965

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186900 eV
 added-field ion interaction         18.720711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23379E+00    rms(broyden)= 0.23379E+00
  rms(prec ) = 0.27636E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8616
 18.5732  9.2821  9.2821  5.6782  2.6209  2.0834  2.0834  2.4912  2.2547  2.2547
  1.5135  1.5135  1.6908  1.1999  1.1999  0.9004  0.9004  0.9427  0.9427  0.1120
  0.1120  0.6043  0.6043  0.0601  0.0601  0.4202  0.4202  0.8109  0.8109  0.5611
  0.5611  0.6793  0.6793  0.1903  0.2499  0.2499  0.6873  0.6873  0.6181  0.6181
  0.4331  0.5507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.46665663
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.97933334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14967834
  PAW double counting   =     10766.07215263   -10790.70092487
  entropy T*S    EENTRO =        -0.14882926
  eigenvalues    EBANDS =     -1508.75662750
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.97644815 eV

  energy without entropy =     -232.82761890  energy(sigma->0) =     -232.90203352


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




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


    POTLOK:  cpu time      0.2468: real time      0.2486
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time      6.1678: real time      6.2198
       DOS:  cpu time      0.0006: real time      0.0008
    CHARGE:  cpu time      0.4654: real time      0.4690
    MIXING:  cpu time      0.0280: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time      6.9126: real time      6.9706

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3860078E-02  (-0.6859949E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3768310 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.794204      0.000000     -2.254908 electrons x Angstroem
 Tr[quadrupol]     -2052.251507

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187475 eV
 added-field ion interaction         18.749507 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24269E+00    rms(broyden)= 0.24269E+00
  rms(prec ) = 0.28663E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8349
 18.5730  9.2983  9.2983  5.6794  2.6617  2.1954  2.1954  2.4908  2.2536  2.2536
  1.3986  1.3986  1.6817  1.1884  1.1884  0.9416  0.9416  0.9616  0.9616  0.0893
  0.0893  0.4407  0.4407  0.0420  0.3499  0.3499  0.5478  0.5478  0.8209  0.8209
  0.1700  0.2501  0.2501  0.5696  0.5696  0.6932  0.6932  0.4478  0.6759  0.6759
  0.6085  0.6085  0.5881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.49487637
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.63608816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14831016
  PAW double counting   =     10767.92199649   -10792.55180291
  entropy T*S    EENTRO =        -0.14928798
  eigenvalues    EBANDS =     -1509.12909143
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.98030823 eV

  energy without entropy =     -232.83102025  energy(sigma->0) =     -232.90566424


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




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


    POTLOK:  cpu time      0.2479: real time      0.2497
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time      6.9819: real time      7.0472
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4600: real time      0.4637
    MIXING:  cpu time      0.0294: real time      0.0297
    --------------------------------------------
      LOOP:  cpu time      7.7237: real time      7.7949

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.9330202E-02  (-0.4182482E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3821098 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.792565      0.000000     -2.250254 electrons x Angstroem
 Tr[quadrupol]     -2052.228974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186702 eV
 added-field ion interaction         18.710805 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21077E+00    rms(broyden)= 0.21077E+00
  rms(prec ) = 0.24901E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8018
 18.5428  9.3261  9.3261  5.6879  2.5523  2.2648  2.2648  2.4856  2.2586  2.2586
  1.4094  1.4094  1.6606  1.1835  1.1835  0.9974  0.9974  0.9596  0.9596  0.3600
  0.3600  0.0817  0.0817  0.5920  0.5920  0.0180  0.0654  0.8153  0.8153  0.4415
  0.4415  0.7017  0.7017  0.5632  0.5632  0.6830  0.6830  0.6166  0.6166  0.5574
  0.4452  0.2479  0.2479  0.2605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.45694847
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.43899305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14867631
  PAW double counting   =     10768.93274484   -10793.56370899
  entropy T*S    EENTRO =        -0.14071160
  eigenvalues    EBANDS =     -1509.28671323
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.97097803 eV

  energy without entropy =     -232.83026643  energy(sigma->0) =     -232.90062223


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




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


    POTLOK:  cpu time      0.2479: real time      0.2497
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      5.7685: real time      5.8178
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4650: real time      0.4685
    MIXING:  cpu time      0.0299: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time      6.5161: real time      6.5712

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2596381E-02  (-0.1236288E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3807292 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.792992      0.000000     -2.251466 electrons x Angstroem
 Tr[quadrupol]     -2052.233880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.186904 eV
 added-field ion interaction         18.720889 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22017E+00    rms(broyden)= 0.22017E+00
  rms(prec ) = 0.25976E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5866
 13.5742  8.9184  5.4819  2.5926  2.6784  2.6784  2.5764  2.5764  1.1665  1.1665
  1.5291  1.5291  1.2794  1.2794  0.7518  0.7518  0.3895  0.3895  1.0246  1.0246
  1.0884  0.0174  0.0553  0.0553  0.7213  0.7213  0.1171  0.2428  0.3711  0.3711
  0.8024  0.8024  0.6288  0.6288  0.5714  0.5714  0.7272  0.6440  0.5214  0.4462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.46683032
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64096.38065785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14715893
  PAW double counting   =     10768.75223952   -10793.38303570
  entropy T*S    EENTRO =        -0.14258733
  eigenvalues    EBANDS =     -1509.35430152
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.97357441 eV

  energy without entropy =     -232.83098708  energy(sigma->0) =     -232.90228075


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




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


    POTLOK:  cpu time      0.2462: real time      0.2480
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      6.3693: real time      6.4234
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4603: real time      0.4637
    MIXING:  cpu time      0.0267: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time      7.1070: real time      7.1669

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1234973E-01  (-0.4564445E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3902441 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.790844      0.000000     -2.245368 electrons x Angstroem
 Tr[quadrupol]     -2052.198742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185892 eV
 added-field ion interaction         18.670179 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18621E+00    rms(broyden)= 0.18621E+00
  rms(prec ) = 0.21700E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5648
 13.6434  8.8146  5.4887  2.9908  2.5633  2.5633  2.5855  2.5855  1.2472  1.2472
  0.6328  0.6328  1.5235  1.5235  1.3036  1.3036  0.9583  0.9583  0.5926  0.5926
  1.1374  0.7558  0.7558  0.0630  0.0630  0.0185  0.0666  0.1575  0.2435  0.4119
  0.4119  0.7991  0.7991  0.6275  0.6275  0.5617  0.5617  0.7275  0.6493  0.5247
  0.4437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.41713150
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64095.59879430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14028433
  PAW double counting   =     10768.88623730   -10793.52070703
  entropy T*S    EENTRO =        -0.12965844
  eigenvalues    EBANDS =     -1510.07649726
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.96122468 eV

  energy without entropy =     -232.83156624  energy(sigma->0) =     -232.89639546


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




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


    POTLOK:  cpu time      0.2479: real time      0.2495
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      6.4009: real time      6.4546
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.4653: real time      0.4690
    MIXING:  cpu time      0.0283: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      7.1486: real time      7.2078

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7615274E-04  (-0.1495661E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3901857 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.790785      0.000000     -2.245200 electrons x Angstroem
 Tr[quadrupol]     -2052.197903

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185865 eV
 added-field ion interaction         18.668786 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18619E+00    rms(broyden)= 0.18619E+00
  rms(prec ) = 0.21696E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5356
 13.6215  8.8309  5.5003  3.1264  2.5648  2.5648  2.5777  2.5777  1.2543  1.2543
  1.5610  1.5047  1.3332  1.3332  0.6225  0.6225  0.9531  0.9531  1.1375  0.6487
  0.6487  0.7335  0.7335  0.8017  0.8017  0.0719  0.0682  0.0682  0.0147  0.1292
  0.1292  0.4018  0.4018  0.2425  0.6260  0.6260  0.5546  0.5546  0.7297  0.6490
  0.5236  0.4426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.41576666
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64095.59138857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14021358
  PAW double counting   =     10768.86504798   -10793.49949353
  entropy T*S    EENTRO =        -0.12962949
  eigenvalues    EBANDS =     -1510.08259669
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.96130083 eV

  energy without entropy =     -232.83167134  energy(sigma->0) =     -232.89648609


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




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


    POTLOK:  cpu time      0.2470: real time      0.2486
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time      6.1624: real time      6.2215
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.4652: real time      0.4691
    MIXING:  cpu time      0.0281: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time      6.9090: real time      6.9738

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2551237E-03  (-0.8986598E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3904066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.790575      0.000000     -2.244602 electrons x Angstroem
 Tr[quadrupol]     -2052.194353

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185766 eV
 added-field ion interaction         18.663810 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18472E+00    rms(broyden)= 0.18472E+00
  rms(prec ) = 0.21526E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5256
 13.5706  8.9675  5.3209  3.1144  2.5754  2.5754  2.5550  2.5550  1.3067  1.3067
  0.8684  0.8684  1.5459  1.5692  0.4071  1.3180  1.3180  0.9800  0.9800  1.1586
  0.6379  0.6379  0.0422  0.0422  0.1376  0.1376  0.3680  0.3680  0.7094  0.7094
  0.8047  0.8047  0.2260  0.2750  0.2750  0.4802  0.4802  0.6288  0.6288  0.7314
  0.6401  0.4543  0.5212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.41088997
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64095.55116776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.13988909
  PAW double counting   =     10768.59705386   -10793.23119691
  entropy T*S    EENTRO =        -0.12917501
  eigenvalues    EBANDS =     -1510.11811816
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.96104571 eV

  energy without entropy =     -232.83187070  energy(sigma->0) =     -232.89645820


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




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


    POTLOK:  cpu time      0.2472: real time      0.2491
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time      6.6879: real time      6.7491
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4578: real time      0.4613
    MIXING:  cpu time      0.0287: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time      7.4271: real time      7.4942

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.8570684E-03  (-0.1344397E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3906735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.790517      0.000000     -2.244439 electrons x Angstroem
 Tr[quadrupol]     -2052.190832

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185739 eV
 added-field ion interaction         18.662456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17862E+00    rms(broyden)= 0.17862E+00
  rms(prec ) = 0.20845E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5705
 13.8766  9.0338  4.2317  5.2760  2.5213  2.5213  2.5553  2.5553  1.2339  1.2339
  1.2479  1.2479  1.8102  1.6154  0.5472  1.2395  1.2395  0.4089  0.4089  1.1755
  1.1755  0.7377  0.7377  0.0077  0.0564  0.0564  0.8447  0.8447  0.8602  0.8602
  0.6817  0.6817  0.1138  0.6995  0.6995  0.2434  0.3748  0.3748  0.3564  0.4786
  0.4786  0.5137  0.6322  0.6132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.40956242
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64095.50205410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14230734
  PAW double counting   =     10769.13092501   -10793.76458518
  entropy T*S    EENTRO =        -0.12752825
  eigenvalues    EBANDS =     -1510.16959509
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.96018864 eV

  energy without entropy =     -232.83266039  energy(sigma->0) =     -232.89642451


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




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


    POTLOK:  cpu time      0.2474: real time      0.2491
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      6.4375: real time      6.4933
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4544: real time      0.4580
    MIXING:  cpu time      0.0301: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time      7.1748: real time      7.2360

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1473233E-02  (-0.6757494E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3898169 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.790803      0.000000     -2.245249 electrons x Angstroem
 Tr[quadrupol]     -2052.190759

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185873 eV
 added-field ion interaction         18.669196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18237E+00    rms(broyden)= 0.18237E+00
  rms(prec ) = 0.21293E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4343
  8.1676  8.1676  4.4575  3.1481  2.9471  2.9471  2.3003  2.3003  2.0403  1.2643
  1.2643  0.5245  0.5245  1.2062  1.2062  1.1953  1.1953  0.9224  0.9224  0.7687
  0.7687  0.0530  0.0530  0.0527  0.3198  0.3198  0.1199  0.5206  0.5206  0.3030
  0.9011  0.8094  0.8094  0.7706  0.7706  0.5335  0.5335  0.5166  0.5166  0.7099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.41616822
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64095.39441761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14187489
  PAW double counting   =     10768.65798017   -10793.29087095
  entropy T*S    EENTRO =        -0.12845632
  eigenvalues    EBANDS =     -1510.28471951
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.96166187 eV

  energy without entropy =     -232.83320556  energy(sigma->0) =     -232.89743372


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




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


    POTLOK:  cpu time      0.2500: real time      0.2522
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      6.6560: real time      6.7135
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4693: real time      0.4732
    MIXING:  cpu time      0.0274: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time      7.4080: real time      7.4716

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.8759475E+00  (-0.5606599E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        3.2890307 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.829956      0.000000     -2.356413 electrons x Angstroem
 Tr[quadrupol]     -2052.627339

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204734 eV
 added-field ion interaction         19.593514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10940E+01    rms(broyden)= 0.10940E+01
  rms(prec ) = 0.12606E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4750
 10.3394  8.4309  3.6149  4.2747  3.1338  3.1338  2.4396  2.0513  2.0513  1.3304
  1.3304  1.1978  1.1978  0.5599  0.5599  1.1835  1.1450  1.1450  0.7944  0.7944
  0.7546  0.7546  0.5389  0.5389  0.0671  0.0671  0.0501  0.0501  0.2564  0.2564
  0.1211  0.7724  0.7724  0.8405  0.3004  0.7642  0.6012  0.6012  0.5383  0.5383
  0.5842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.32162579
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64092.31906766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.03192364
  PAW double counting   =     10753.99521040   -10778.61870576
  entropy T*S    EENTRO =        -0.15030806
  eigenvalues    EBANDS =     -1515.01906692
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.83760934 eV

  energy without entropy =     -233.68730128  energy(sigma->0) =     -233.76245531


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




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


    POTLOK:  cpu time      0.2486: real time      0.2505
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time      6.1494: real time      6.2088
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.4571: real time      0.4609
    MIXING:  cpu time      0.0277: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      6.8882: real time      6.9535

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.5565817E+00  (-0.6090483E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3215311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.823422      0.000000     -2.337863 electrons x Angstroem
 Tr[quadrupol]     -2052.577949

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201523 eV
 added-field ion interaction         19.439275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79527E+00    rms(broyden)= 0.79527E+00
  rms(prec ) = 0.91356E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4744
 10.4779  8.3936  3.6968  4.1906  3.4681  3.4681  2.8416  1.9782  1.9782  1.2007
  1.2007  0.5170  0.5170  1.2258  1.2258  0.7869  0.7869  0.9206  0.9206  1.1998
  0.8006  0.8006  0.8861  0.8861  0.0485  0.0485  0.0233  0.0667  0.1606  0.1606
  0.4106  0.4106  0.7002  0.7002  0.8542  0.7528  0.4060  0.5408  0.5408  0.5699
  0.5699  0.5927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.17059692
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64092.87571994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.05719903
  PAW double counting   =     10776.87594612   -10801.52607918
  entropy T*S    EENTRO =        -0.16334962
  eigenvalues    EBANDS =     -1513.74040025
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.28102768 eV

  energy without entropy =     -233.11767806  energy(sigma->0) =     -233.19935287


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




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


    POTLOK:  cpu time      0.2456: real time      0.2495
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      6.5900: real time      6.6533
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4643: real time      0.4681
    MIXING:  cpu time      0.0291: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time      7.3339: real time      7.4052

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2783939E+00  (-0.8550501E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3810406 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.799962      0.000000     -2.271255 electrons x Angstroem
 Tr[quadrupol]     -2052.282999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.190204 eV
 added-field ion interaction         18.885434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33993E+00    rms(broyden)= 0.33993E+00
  rms(prec ) = 0.38689E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4863
 10.3657  8.5355  3.8637  4.1920  3.5717  3.5717  2.8025  1.9883  1.9883  1.3565
  1.3565  0.7450  0.7450  0.8570  0.8570  1.3668  1.3013  1.3013  1.0193  1.0193
  0.7758  0.7758  0.7960  0.7960  0.5287  0.5287  0.0452  0.0452  0.0151  0.0642
  0.1657  0.1657  0.8756  0.3723  0.3723  0.6220  0.6220  0.7131  0.5175  0.5175
  0.6273  0.5821  0.5821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.62807618
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64092.97921372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.09025691
  PAW double counting   =     10768.08006556   -10792.72381950
  entropy T*S    EENTRO =        -0.15525205
  eigenvalues    EBANDS =     -1512.86352635
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.00263375 eV

  energy without entropy =     -232.84738170  energy(sigma->0) =     -232.92500773


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




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


    POTLOK:  cpu time      0.2491: real time      0.2508
    SETDIJ:  cpu time      0.0039: real time      0.0042
     EDDAV:  cpu time      5.8078: real time      5.8665
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4648: real time      0.4689
    MIXING:  cpu time      0.0292: real time      0.0294
    --------------------------------------------
      LOOP:  cpu time      6.5552: real time      6.6202

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.3421673E-01  (-0.1474997E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3974722 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.793754      0.000000     -2.253628 electrons x Angstroem
 Tr[quadrupol]     -2052.185033

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.187263 eV
 added-field ion interaction         18.738862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21747E+00    rms(broyden)= 0.21747E+00
  rms(prec ) = 0.24603E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4870
 11.2352  8.2601  3.8131  4.1197  3.6257  3.6257  2.8443  1.9329  1.9329  1.3386
  1.3386  0.7231  0.7231  1.4716  1.4716  0.8308  0.8308  1.2511  1.2511  0.7644
  0.7644  0.9286  0.9286  0.0492  0.0492  0.7749  0.7749  0.0255  0.0700  0.1662
  0.1662  0.3531  0.3531  0.5568  0.5568  0.7713  0.7713  0.6185  0.6185  0.4082
  0.6083  0.6083  0.5604  0.5604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.48444464
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64091.45161876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.07455424
  PAW double counting   =     10766.59404515   -10791.23743198
  entropy T*S    EENTRO =        -0.13028265
  eigenvalues    EBANDS =     -1514.22290687
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.96841702 eV

  energy without entropy =     -232.83813437  energy(sigma->0) =     -232.90327569


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




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


    POTLOK:  cpu time      0.2464: real time      0.2489
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time      6.2162: real time      6.2792
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4599: real time      0.4649
    MIXING:  cpu time      0.0307: real time      0.0310
    --------------------------------------------
      LOOP:  cpu time      6.9590: real time      7.0299

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6256910E-02  (-0.4483261E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.3965515 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.798729      0.000000     -2.267754 electrons x Angstroem
 Tr[quadrupol]     -2052.213207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.189618 eV
 added-field ion interaction         18.856317 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24510E+00    rms(broyden)= 0.24510E+00
  rms(prec ) = 0.27648E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2665
  7.0527  3.9726  3.8197  3.8197  4.0672  2.0228  2.0228  1.9219  1.6251  1.6251
  1.3527  1.3527  1.1047  1.1047  1.3951  0.7720  0.7720  0.5067  0.5067  1.1245
  0.0535  0.0535  0.6410  0.6410  0.0182  0.0773  0.1684  0.1684  0.7205  0.7205
  0.7618  0.6376  0.6376  0.5168  0.5168  0.3802  0.3802  0.4047  0.6096  0.6096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.59954498
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64090.13350115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.04995184
  PAW double counting   =     10761.39076626   -10786.03428326
  entropy T*S    EENTRO =        -0.13625805
  eigenvalues    EBANDS =     -1515.63167378
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.97467393 eV

  energy without entropy =     -232.83841588  energy(sigma->0) =     -232.90654491


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




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


    POTLOK:  cpu time      0.2462: real time      0.2480
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time      6.6525: real time      6.7166
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4656: real time      0.4694
    MIXING:  cpu time      0.0272: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time      7.3963: real time      7.4663

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.2937566E-01  (-0.1853635E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4180737 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.796837      0.000000     -2.262383 electrons x Angstroem
 Tr[quadrupol]     -2052.168358

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.188721 eV
 added-field ion interaction         18.811665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11704E+00    rms(broyden)= 0.11704E+00
  rms(prec ) = 0.12607E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3067
  7.4082  3.9644  4.0696  4.0696  3.8652  2.3562  2.3562  2.0791  2.0791  1.5230
  1.5230  1.1718  1.1718  1.1769  1.1769  0.6729  0.6729  0.7801  0.7801  0.8046
  0.8046  0.9351  0.9056  0.9056  0.5940  0.5940  0.0466  0.0466  0.0175  0.0758
  0.1540  0.1540  0.6949  0.6631  0.6631  0.5359  0.5359  0.3082  0.3915  0.3915
  0.4561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.55578962
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64089.04912651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.05371321
  PAW double counting   =     10763.54141640   -10788.18867175
  entropy T*S    EENTRO =        -0.09352272
  eigenvalues    EBANDS =     -1516.68567574
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94529827 eV

  energy without entropy =     -232.85177556  energy(sigma->0) =     -232.89853691


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




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


    POTLOK:  cpu time      0.2470: real time      0.2489
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      6.6680: real time      6.7391
       DOS:  cpu time      0.0005: real time      0.0004
    CHARGE:  cpu time      0.4612: real time      0.4651
    MIXING:  cpu time      0.0277: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time      7.4081: real time      7.4853

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.1865417E-02  (-0.4851407E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4204841 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.813452      0.000000     -2.309554 electrons x Angstroem
 Tr[quadrupol]     -2052.332684

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196672 eV
 added-field ion interaction         19.203889 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13381E+00    rms(broyden)= 0.13381E+00
  rms(prec ) = 0.14242E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2957
  7.4220  4.0143  4.0120  4.0120  3.8144  2.6009  2.6009  2.1318  2.1318  1.4997
  1.4997  1.1063  1.1063  0.8808  0.8808  0.5305  0.5305  1.1664  1.1664  0.8819
  0.8819  0.0569  0.0569  0.9344  0.8593  0.8593  0.0160  0.0809  0.1750  0.1750
  0.5701  0.5701  0.3489  0.3489  0.3670  0.6706  0.5867  0.5867  0.6007  0.6007
  0.5411  0.5411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.94006174
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64087.17744545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.03005379
  PAW double counting   =     10764.70013900   -10789.35268648
  entropy T*S    EENTRO =        -0.09533049
  eigenvalues    EBANDS =     -1518.91273503
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94716369 eV

  energy without entropy =     -232.85183320  energy(sigma->0) =     -232.89949845


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




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


    POTLOK:  cpu time      0.2448: real time      0.2466
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      6.8048: real time      6.8691
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.4564: real time      0.4600
    MIXING:  cpu time      0.0285: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      7.5396: real time      7.6096

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.2120894E-02  (-0.4940484E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4286870 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.822688      0.000000     -2.335778 electrons x Angstroem
 Tr[quadrupol]     -2052.396716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.201164 eV
 added-field ion interaction         19.421936 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12220E+00    rms(broyden)= 0.12220E+00
  rms(prec ) = 0.12594E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2793
  7.4502  3.8869  3.7792  3.7792  3.7650  2.8532  2.8532  2.1302  2.1302  1.5616
  1.5616  1.0798  1.0798  0.5192  0.5192  1.1345  1.1345  0.8034  0.8034  0.9539
  0.9539  0.6851  0.6851  0.0753  0.0753  0.8734  0.8734  0.0167  0.0804  0.0804
  0.1097  0.8401  0.1898  0.6527  0.6527  0.6806  0.6806  0.3682  0.4905  0.4905
  0.4943  0.4943  0.6874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.15361730
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64085.19382728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.01159980
  PAW double counting   =     10761.44046920   -10786.09461342
  entropy T*S    EENTRO =        -0.08185047
  eigenvalues    EBANDS =     -1521.10121715
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94504280 eV

  energy without entropy =     -232.86319233  energy(sigma->0) =     -232.90411756


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




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


    POTLOK:  cpu time      0.2438: real time      0.2458
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      6.7849: real time      6.8530
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4588: real time      0.4624
    MIXING:  cpu time      0.0288: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time      7.5217: real time      7.5956

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1155431E-02  (-0.2542652E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4321284 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.831341      0.000000     -2.360346 electrons x Angstroem
 Tr[quadrupol]     -2052.465304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205418 eV
 added-field ion interaction         19.626223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12643E+00    rms(broyden)= 0.12643E+00
  rms(prec ) = 0.12923E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3390
  7.3899  4.0433  3.9799  3.9799  4.0996  3.0720  3.0720  2.1861  2.0294  1.3554
  1.3554  0.9253  0.9253  1.6705  1.6705  1.0844  1.0844  1.1260  1.1260  0.7014
  0.7014  0.8341  0.8341  0.8797  0.8797  0.6113  0.6113  0.0421  0.0421  0.0175
  0.0713  0.1418  0.1418  0.8093  0.8093  0.2367  0.6755  0.6755  0.5266  0.5266
  0.3667  0.4741  0.4741  0.6558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.35365014
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64083.73592979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.99754589
  PAW double counting   =     10759.77397201   -10784.42979321
  entropy T*S    EENTRO =        -0.07808719
  eigenvalues    EBANDS =     -1522.74833530
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94619823 eV

  energy without entropy =     -232.86811103  energy(sigma->0) =     -232.90715463


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




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


    POTLOK:  cpu time      0.2419: real time      0.2447
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time      6.5502: real time      6.6079
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.4632: real time      0.4667
    MIXING:  cpu time      0.0302: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time      7.2908: real time      7.3551

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.1565621E-01  (-0.7815963E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4213573 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.850879      0.000000     -2.415818 electrons x Angstroem
 Tr[quadrupol]     -2052.634471

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.215186 eV
 added-field ion interaction         20.087466 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19999E+00    rms(broyden)= 0.19999E+00
  rms(prec ) = 0.21186E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1425
  3.8443  4.2606  4.2606  2.4281  2.4281  2.3738  1.6096  1.6096  1.5151  1.5151
  1.9009  1.7239  1.7239  1.5702  0.6120  0.6120  0.2854  0.5347  0.5347  0.9661
  0.9661  0.6143  0.6143  0.0248  0.0137  0.0927  0.1413  0.1413  0.7668  0.7668
  0.2418  0.3429  0.3429  0.5417  0.5417  0.8050  0.7575  0.4432  0.5502  0.6840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.80512463
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64081.49520860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.97592490
  PAW double counting   =     10751.70915712   -10776.36073931
  entropy T*S    EENTRO =        -0.11004512
  eigenvalues    EBANDS =     -1525.40684728
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.96185443 eV

  energy without entropy =     -232.85180932  energy(sigma->0) =     -232.90683188


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




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


    POTLOK:  cpu time      0.2444: real time      0.2462
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time      6.7278: real time      6.7853
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4632: real time      0.4670
    MIXING:  cpu time      0.0290: real time      0.0292
    --------------------------------------------
      LOOP:  cpu time      7.4689: real time      7.5323

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1383008E-03  (-0.5208760E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4122197 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.859607      0.000000     -2.440600 electrons x Angstroem
 Tr[quadrupol]     -2052.719882

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219624 eV
 added-field ion interaction         20.293533 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22357E+00    rms(broyden)= 0.22357E+00
  rms(prec ) = 0.24143E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1399
  4.3900  4.3900  3.7944  2.3749  2.3749  2.4487  2.0866  2.0866  1.5655  1.5655
  1.5451  1.5451  1.6632  0.5252  0.5252  1.1990  0.9969  0.9969  0.3387  0.8088
  0.8088  0.3069  0.3069  0.5615  0.5615  0.7952  0.7952  0.0287  0.0094  0.1301
  0.1301  0.1130  0.8144  0.7551  0.6890  0.5694  0.5694  0.2564  0.3519  0.4337
  0.5286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.00675460
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64081.59812130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.98521275
  PAW double counting   =     10749.32435549   -10773.97038371
  entropy T*S    EENTRO =        -0.12132216
  eigenvalues    EBANDS =     -1525.50926762
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.96199273 eV

  energy without entropy =     -232.84067057  energy(sigma->0) =     -232.90133165


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




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


    POTLOK:  cpu time      0.2440: real time      0.2457
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      6.8527: real time      6.9107
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.4598: real time      0.4636
    MIXING:  cpu time      0.0279: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time      7.5897: real time      7.6536

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3902493E-03  (-0.5944645E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4119557 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.866307      0.000000     -2.459622 electrons x Angstroem
 Tr[quadrupol]     -2052.798104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.223061 eV
 added-field ion interaction         20.451702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22542E+00    rms(broyden)= 0.22542E+00
  rms(prec ) = 0.24346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1793
  4.1904  4.6951  4.6951  3.4090  2.2346  2.2346  2.4188  1.6346  1.6346  1.8460
  1.6485  1.6485  1.6378  1.2086  1.2086  0.5138  0.5138  0.2908  0.9529  0.9529
  0.6552  0.6552  0.7528  0.7528  0.3230  0.3230  0.0276  0.0140  0.0668  0.1712
  0.1712  0.8089  0.8089  0.6829  0.6829  0.4889  0.4889  0.2612  0.4350  0.4350
  0.5231  0.4344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.16148594
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64081.56306512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.98323273
  PAW double counting   =     10750.83189558   -10775.47935351
  entropy T*S    EENTRO =        -0.12179761
  eigenvalues    EBANDS =     -1525.69477972
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.96160248 eV

  energy without entropy =     -232.83980487  energy(sigma->0) =     -232.90070368


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




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


    POTLOK:  cpu time      0.2450: real time      0.2466
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      6.6332: real time      6.6894
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4635: real time      0.4673
    MIXING:  cpu time      0.0287: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time      7.3754: real time      7.4374

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.3178308E-02  (-0.2958999E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4199571 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.872633      0.000000     -2.477581 electrons x Angstroem
 Tr[quadrupol]     -2052.859180

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226330 eV
 added-field ion interaction         20.601032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20161E+00    rms(broyden)= 0.20161E+00
  rms(prec ) = 0.21309E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2046
  5.2648  5.2648  4.1811  3.4280  2.4952  2.4952  1.6202  1.6202  2.0363  2.0363
  1.6568  1.6568  1.5760  0.6214  1.2200  1.2200  0.4646  0.4646  0.9701  0.9701
  0.2111  0.2111  0.7792  0.7792  0.6397  0.6397  0.8039  0.8039  0.6254  0.6254
  0.0265  0.0097  0.1673  0.1673  0.0822  0.6446  0.6446  0.2802  0.4948  0.4948
  0.5482  0.4281  0.4281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.30754655
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64080.78775583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.97159558
  PAW double counting   =     10749.49073167   -10774.14030892
  entropy T*S    EENTRO =        -0.11012095
  eigenvalues    EBANDS =     -1526.61089150
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.95842418 eV

  energy without entropy =     -232.84830322  energy(sigma->0) =     -232.90336370


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




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


    POTLOK:  cpu time      0.2468: real time      0.2485
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      6.8135: real time      6.8757
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4624: real time      0.4661
    MIXING:  cpu time      0.0289: real time      0.0292
    --------------------------------------------
      LOOP:  cpu time      7.5568: real time      7.6248

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1349056E-01  (-0.4652578E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4173293 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.890152      0.000000     -2.527323 electrons x Angstroem
 Tr[quadrupol]     -2053.034633

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235509 eV
 added-field ion interaction         21.014632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23857E+00    rms(broyden)= 0.23857E+00
  rms(prec ) = 0.25359E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2244
  5.2786  5.0746  5.0746  3.4537  2.4522  2.4522  1.3937  2.1054  2.0421  1.6330
  1.6330  1.6207  1.6207  1.5420  1.1885  1.1885  0.5580  0.5580  1.0414  1.0414
  0.2457  0.7382  0.7382  0.7721  0.7721  0.0172  0.0172  0.2415  0.2415  0.5025
  0.5025  0.0639  0.1229  0.8311  0.7410  0.7410  0.6266  0.6266  0.5019  0.5019
  0.2415  0.2777  0.4734  0.3848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.71196776
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64079.31900456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.95422459
  PAW double counting   =     10745.41684736   -10770.06704402
  entropy T*S    EENTRO =        -0.11980131
  eigenvalues    EBANDS =     -1528.46988377
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.97191473 eV

  energy without entropy =     -232.85211342  energy(sigma->0) =     -232.91201408


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




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


    POTLOK:  cpu time      0.2464: real time      0.2482
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time      8.0018: real time      8.1013
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.4621: real time      0.4678
    MIXING:  cpu time      0.0297: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time      8.7459: real time      8.8535

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1722426E-03  (-0.9283416E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4200545 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.893286      0.000000     -2.536221 electrons x Angstroem
 Tr[quadrupol]     -2053.057798

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.237171 eV
 added-field ion interaction         21.088619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22906E+00    rms(broyden)= 0.22906E+00
  rms(prec ) = 0.24170E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1074
  3.6558  3.7893  3.7893  2.7457  2.7457  1.9450  1.9450  1.7960  1.7960  1.5124
  1.5124  1.4381  1.2755  1.2755  1.3444  0.3727  0.3727  0.9759  0.9759  0.9577
  0.9577  0.5570  0.5570  0.7263  0.7263  0.7781  0.6230  0.6230  0.4661  0.4661
  0.3090  0.3090  0.2242  0.2242  0.0765  0.0765  0.0171  0.0575  0.1689  0.1303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.78429365
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64078.65472448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.94930302
  PAW double counting   =     10744.20281085   -10768.85292072
  entropy T*S    EENTRO =        -0.11572761
  eigenvalues    EBANDS =     -1529.20555642
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.97174249 eV

  energy without entropy =     -232.85601488  energy(sigma->0) =     -232.91387869


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




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


    POTLOK:  cpu time      0.2455: real time      0.2471
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time      6.3168: real time      6.3699
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.4614: real time      0.4655
    MIXING:  cpu time      0.0271: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time      7.0565: real time      7.1157

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1195553E-01  (-0.7492667E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4363353 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.882343      0.000000     -2.505150 electrons x Angstroem
 Tr[quadrupol]     -2052.894942

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231395 eV
 added-field ion interaction         20.830263 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15771E+00    rms(broyden)= 0.15771E+00
  rms(prec ) = 0.15981E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1349
  4.7610  4.7610  3.5946  1.9033  1.9033  2.3276  2.3276  2.3406  1.3349  1.3349
  1.5055  1.5055  0.3944  0.3944  1.3659  1.2452  1.2452  1.0585  1.0585  0.9666
  0.9666  0.6161  0.6161  0.7772  0.7772  0.9211  0.1441  0.1441  0.0378  0.0378
  0.0702  0.1738  0.2265  0.2265  0.3529  0.3529  0.6803  0.5818  0.5818  0.4577
  0.4577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.53171321
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64076.75043513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.94112625
  PAW double counting   =     10740.04224779   -10764.68657045
  entropy T*S    EENTRO =        -0.07667212
  eigenvalues    EBANDS =     -1530.88197574
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.95978696 eV

  energy without entropy =     -232.88311485  energy(sigma->0) =     -232.92145090


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




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


    POTLOK:  cpu time      0.2473: real time      0.2489
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      6.5947: real time      6.6534
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4568: real time      0.4602
    MIXING:  cpu time      0.0275: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time      7.3314: real time      7.3955

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.3563999E-02  (-0.2871749E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4308678 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.908960      0.000000     -2.580722 electrons x Angstroem
 Tr[quadrupol]     -2053.128890

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.245567 eV
 added-field ion interaction         21.458645 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17917E+00    rms(broyden)= 0.17917E+00
  rms(prec ) = 0.18338E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1555
  4.9310  4.9310  3.3689  2.5356  2.5356  2.0436  2.0436  2.3506  1.4150  1.4150
  1.6071  1.6071  1.5280  1.5280  1.2883  0.3524  0.3524  1.0812  1.0812  0.9369
  0.9369  0.8434  0.8434  0.8592  0.6279  0.6279  0.3381  0.3381  0.1672  0.1672
  0.6221  0.6221  0.4488  0.4488  0.4497  0.4497  0.0266  0.0445  0.0830  0.2741
  0.2007  0.1802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.14592405
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64073.85927169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.92543997
  PAW double counting   =     10733.87845752   -10758.51445940
  entropy T*S    EENTRO =        -0.09201802
  eigenvalues    EBANDS =     -1534.36820263
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.96335096 eV

  energy without entropy =     -232.87133294  energy(sigma->0) =     -232.91734195


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




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


    POTLOK:  cpu time      0.2465: real time      0.2481
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      6.7769: real time      6.8343
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.4688: real time      0.4731
    MIXING:  cpu time      0.0280: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time      7.5259: real time      7.5896

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.6060752E-03  (-0.7392030E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4281680 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.921742      0.000000     -2.617014 electrons x Angstroem
 Tr[quadrupol]     -2053.247224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252522 eV
 added-field ion interaction         21.760406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18771E+00    rms(broyden)= 0.18771E+00
  rms(prec ) = 0.19343E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1473
  4.7622  4.7622  2.8186  2.1488  2.1488  2.5311  2.5311  2.5056  1.6771  1.6771
  1.4228  1.4228  1.5875  1.4594  1.3508  1.3508  0.3522  0.3522  0.9513  0.9513
  0.8949  0.8949  0.6240  0.6240  0.8958  0.6396  0.6396  0.1538  0.1538  0.0528
  0.0528  0.0642  0.1941  0.1941  0.1774  0.7450  0.6228  0.6228  0.5776  0.5244
  0.4409  0.4409  0.3381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.44072996
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64072.75305613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.92350726
  PAW double counting   =     10734.23274072   -10758.86617361
  entropy T*S    EENTRO =        -0.09767008
  eigenvalues    EBANDS =     -1535.76360225
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.96274489 eV

  energy without entropy =     -232.86507481  energy(sigma->0) =     -232.91390985


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




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


    POTLOK:  cpu time      0.2468: real time      0.2484
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      6.6051: real time      6.6605
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4644: real time      0.4680
    MIXING:  cpu time      0.0290: real time      0.0292
    --------------------------------------------
      LOOP:  cpu time      7.3503: real time      7.4111

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.7910113E-02  (-0.1905138E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4268943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.934955      0.000000     -2.654527 electrons x Angstroem
 Tr[quadrupol]     -2053.355054

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.259813 eV
 added-field ion interaction         22.072327 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17564E+00    rms(broyden)= 0.17564E+00
  rms(prec ) = 0.18129E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1991
  7.1614  3.0798  3.5027  3.0564  3.0564  3.0829  1.8180  1.8180  1.9096  1.9096
  1.3545  1.3545  1.6247  1.4377  1.2058  1.2058  1.2651  1.2651  0.3349  0.3349
  0.8800  0.8800  0.1661  0.1661  0.8525  0.7243  0.7243  0.6130  0.6130  0.6906
  0.6229  0.6229  0.4198  0.4198  0.4616  0.4616  0.4524  0.4524  0.0115  0.0439
  0.0900  0.2396  0.1774  0.1954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.74535934
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64071.13912240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.92242977
  PAW double counting   =     10733.57453459   -10758.20278201
  entropy T*S    EENTRO =        -0.09677707
  eigenvalues    EBANDS =     -1537.67925622
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.95483477 eV

  energy without entropy =     -232.85805771  energy(sigma->0) =     -232.90644624


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




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


    POTLOK:  cpu time      0.2458: real time      0.2476
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      6.6215: real time      6.6831
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4568: real time      0.4660
    MIXING:  cpu time      0.0304: real time      0.0307
    --------------------------------------------
      LOOP:  cpu time      7.3594: real time      7.4323

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1102452E-01  (-0.3592834E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4266143 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.948700      0.000000     -2.693552 electrons x Angstroem
 Tr[quadrupol]     -2053.460367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.267508 eV
 added-field ion interaction         22.396824 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15296E+00    rms(broyden)= 0.15296E+00
  rms(prec ) = 0.15762E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1152
  6.7068  3.3721  2.3674  2.0896  2.0896  1.7871  1.7871  1.8797  1.7819  1.7819
  0.9726  0.9726  1.4936  1.4936  1.3014  1.3014  0.3119  0.3119  0.8719  0.8719
  0.9509  0.6401  0.6401  0.7627  0.7627  0.0553  0.0553  0.2373  0.2373  0.6350
  0.6350  0.1032  0.2708  0.2708  0.2087  0.2794  0.5129  0.5129  0.6449  0.6449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.06216076
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64069.34303217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.92028523
  PAW double counting   =     10732.31542469   -10756.93760775
  entropy T*S    EENTRO =        -0.09268871
  eigenvalues    EBANDS =     -1539.78913153
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.94381025 eV

  energy without entropy =     -232.85112154  energy(sigma->0) =     -232.89746589


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2436
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      6.4529: real time      6.5075
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4647: real time      0.4684
    MIXING:  cpu time      0.0270: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time      7.1907: real time      7.2510

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3065674E-01  (-0.1028984E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4234674 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.935388      0.000000     -2.655757 electrons x Angstroem
 Tr[quadrupol]     -2053.278733

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.260054 eV
 added-field ion interaction         22.082561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42707E-01    rms(broyden)= 0.42706E-01
  rms(prec ) = 0.44265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1022
  6.5706  3.2346  2.3663  1.8855  1.8855  1.9409  1.9409  1.8868  1.8868  1.8773
  1.1542  1.1542  1.4946  1.4946  1.3007  1.3007  0.3032  0.3032  0.8746  0.8746
  0.9529  0.6345  0.6345  0.7887  0.7887  0.6337  0.6337  0.0559  0.0559  0.2105
  0.2105  0.6376  0.6376  0.4973  0.4973  0.3932  0.3932  0.1096  0.2117  0.2117
  0.2709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.75535197
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64070.08910498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.96524690
  PAW double counting   =     10743.00556507   -10767.61452005
  entropy T*S    EENTRO =        -0.06777105
  eigenvalues    EBANDS =     -1538.78870060
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91315351 eV

  energy without entropy =     -232.84538246  energy(sigma->0) =     -232.87926799


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.2427: real time      0.2445
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      6.3328: real time      6.3865
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.4595: real time      0.4633
    MIXING:  cpu time      0.0280: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time      7.0683: real time      7.1278

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1352637E-03  (-0.6674113E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4253668 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.933209      0.000000     -2.649569 electrons x Angstroem
 Tr[quadrupol]     -2053.250350

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258844 eV
 added-field ion interaction         22.031106 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37472E-01    rms(broyden)= 0.37472E-01
  rms(prec ) = 0.39106E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1106
  6.5679  2.9064  2.9064  2.1943  2.1943  2.2475  1.2828  1.2828  1.8286  1.8286
  1.7387  1.7387  1.5682  1.5682  1.3281  1.3281  0.3265  0.3265  0.8510  0.8510
  0.6556  0.6556  0.8123  0.8123  0.7956  0.6326  0.6326  0.0658  0.0658  0.0875
  0.0875  0.2083  0.2083  0.4454  0.4454  0.6644  0.5922  0.5225  0.5225  0.2379
  0.3154  0.3154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.70510741
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64070.01185042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.96332601
  PAW double counting   =     10743.32031739   -10767.92936160
  entropy T*S    EENTRO =        -0.06250871
  eigenvalues    EBANDS =     -1538.81882756
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91301825 eV

  energy without entropy =     -232.85050954  energy(sigma->0) =     -232.88176389


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.2415: real time      0.2433
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      7.4513: real time      7.5150
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4638: real time      0.4675
    MIXING:  cpu time      0.0289: real time      0.0291
    --------------------------------------------
      LOOP:  cpu time      8.1903: real time      8.2597

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.3280010E-04  (-0.2431624E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4254363 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.932797      0.000000     -2.648399 electrons x Angstroem
 Tr[quadrupol]     -2053.244992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258615 eV
 added-field ion interaction         22.021375 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36742E-01    rms(broyden)= 0.36742E-01
  rms(prec ) = 0.38417E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0927
  6.5700  2.8759  2.8759  2.3401  2.3401  2.2387  1.3241  1.3241  1.7905  1.7905
  1.7478  1.7478  1.5536  1.5536  1.3373  1.3373  0.3860  0.3860  0.8289  0.8289
  0.8722  0.8722  0.7958  0.6358  0.6358  0.6331  0.6331  0.6383  0.5842  0.5842
  0.3911  0.3911  0.0671  0.0671  0.0423  0.0423  0.0971  0.2074  0.2074  0.4827
  0.2340  0.3470  0.3470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.69560528
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64070.00730778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.96310555
  PAW double counting   =     10743.30155395   -10767.91075783
  entropy T*S    EENTRO =        -0.06226275
  eigenvalues    EBANDS =     -1538.81370109
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91298545 eV

  energy without entropy =     -232.85072270  energy(sigma->0) =     -232.88185407


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.2410: real time      0.2426
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      6.3446: real time      6.3985
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.4529: real time      0.4623
    MIXING:  cpu time      0.0287: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time      7.0726: real time      7.1378

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1239640E-03  (-0.1389926E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4255234 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.932410      0.000000     -2.647301 electrons x Angstroem
 Tr[quadrupol]     -2053.241358

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.258401 eV
 added-field ion interaction         22.012249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36757E-01    rms(broyden)= 0.36757E-01
  rms(prec ) = 0.38433E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1089
  6.7740  2.9452  2.9452  2.5872  2.5872  1.4285  1.4285  2.2282  1.8223  1.8223
  1.7090  1.7090  1.5093  1.5093  0.4709  0.4709  1.2061  1.2061  0.8624  0.8624
  0.9347  0.9347  0.6446  0.6446  0.7823  0.6517  0.6517  0.1357  0.1357  0.0597
  0.0597  0.3810  0.3810  0.1122  0.2000  0.2000  0.2999  0.2999  0.7193  0.2963
  0.5866  0.5866  0.5297  0.4793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.68669330
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64070.00964324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.96230306
  PAW double counting   =     10743.23128399   -10767.84078148
  entropy T*S    EENTRO =        -0.06226398
  eigenvalues    EBANDS =     -1538.80148029
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91310941 eV

  energy without entropy =     -232.85084543  energy(sigma->0) =     -232.88197742


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.2442: real time      0.2458
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time      6.3585: real time      6.4123
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.4624: real time      0.4660
    MIXING:  cpu time      0.0300: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time      7.1047: real time      7.1639

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6166799E-03  (-0.2685392E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4256500 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.927768      0.000000     -2.634123 electrons x Angstroem
 Tr[quadrupol]     -2053.205603

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.255834 eV
 added-field ion interaction         21.902672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37394E-01    rms(broyden)= 0.37394E-01
  rms(prec ) = 0.38920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0859
  3.6582  3.6582  2.5235  2.5235  2.4741  2.1471  2.1471  1.7175  1.7175  1.6851
  1.6851  1.1904  1.1904  1.5413  0.7195  0.7195  1.1300  0.6682  0.6682  0.9095
  0.9095  0.9309  0.0709  0.0709  0.0399  0.3596  0.3596  0.1315  0.1315  0.2322
  0.2322  0.7714  0.7714  0.7113  0.3016  0.6323  0.5341  0.5341  0.5180  0.5180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.57968262
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64070.58967977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.96119283
  PAW double counting   =     10742.92895527   -10767.54003804
  entropy T*S    EENTRO =        -0.06307637
  eigenvalues    EBANDS =     -1538.11154186
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91372609 eV

  energy without entropy =     -232.85064972  energy(sigma->0) =     -232.88218791


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.2443: real time      0.2462
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      6.2689: real time      6.3218
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4585: real time      0.4620
    MIXING:  cpu time      0.0270: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time      7.0039: real time      7.0627

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6344854E-02  (-0.6932531E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4233739 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.865251      0.000000     -2.456625 electrons x Angstroem
 Tr[quadrupol]     -2052.609213

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.222518 eV
 added-field ion interaction         20.426776 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32188E-01    rms(broyden)= 0.32188E-01
  rms(prec ) = 0.34313E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0951
  3.7861  3.7861  2.4584  2.4584  2.4634  2.0821  2.0821  2.0268  1.6798  1.6798
  1.6782  1.6782  1.1820  1.1820  1.3801  0.7001  0.7001  1.0781  0.6047  0.6047
  0.0773  0.0773  0.0388  0.3612  0.3612  0.1369  0.1369  0.2478  0.2478  0.2048
  0.8527  0.8527  0.8627  0.8627  0.7854  0.7854  0.4057  0.5670  0.5670  0.5887
  0.5887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.13710356
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64076.69506065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.00500131
  PAW double counting   =     10747.55063507   -10772.16360943
  entropy T*S    EENTRO =        -0.06341910
  eigenvalues    EBANDS =     -1530.61150093
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92007094 eV

  energy without entropy =     -232.85665184  energy(sigma->0) =     -232.88836139


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.2460: real time      0.2477
    SETDIJ:  cpu time      0.0031: real time      0.0032
     EDDAV:  cpu time      6.2938: real time      6.3471
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4590: real time      0.4630
    MIXING:  cpu time      0.0271: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time      7.0296: real time      7.0888

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.3650681E-02  (-0.2239497E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4258030 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.877769      0.000000     -2.492165 electrons x Angstroem
 Tr[quadrupol]     -2052.691516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.229003 eV
 added-field ion interaction         20.722295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22380E-01    rms(broyden)= 0.22380E-01
  rms(prec ) = 0.24877E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1036
  3.9552  3.9552  2.3336  2.3336  2.4796  2.1303  2.1303  1.6936  1.6936  1.9017
  1.2406  1.2406  1.6828  1.6828  0.7242  0.7242  1.3440  1.2002  1.0584  0.9912
  0.9912  0.6226  0.6226  0.0691  0.0691  0.0424  0.3598  0.3598  0.1465  0.1465
  0.2318  0.2318  0.8935  0.7216  0.7216  0.2635  0.6379  0.6379  0.6488  0.3984
  0.5193  0.5193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.42613759
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64074.35732360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.98694643
  PAW double counting   =     10747.56418532   -10772.17691087
  entropy T*S    EENTRO =        -0.06027979
  eigenvalues    EBANDS =     -1533.21995457
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91642026 eV

  energy without entropy =     -232.85614047  energy(sigma->0) =     -232.88628037


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.2461: real time      0.2478
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      6.2649: real time      6.3169
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.4524: real time      0.4559
    MIXING:  cpu time      0.0331: real time      0.0334
    --------------------------------------------
      LOOP:  cpu time      7.0021: real time      7.0596

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2403188E-02  (-0.1494601E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4270956 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.887457      0.000000     -2.519671 electrons x Angstroem
 Tr[quadrupol]     -2052.743409

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234086 eV
 added-field ion interaction         20.951008 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20127E-01    rms(broyden)= 0.20127E-01
  rms(prec ) = 0.23618E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1125
  4.1263  4.1263  2.3770  2.3770  2.5212  2.1379  2.1379  1.3742  1.3742  1.6710
  1.6710  1.7365  1.6870  1.6870  0.7299  0.7299  1.3539  1.0844  1.0844  1.1950
  1.0533  0.5756  0.5756  0.8780  0.8780  0.7296  0.7296  0.1044  0.1044  0.3372
  0.3372  0.0489  0.1452  0.1452  0.2205  0.2205  0.2218  0.3871  0.7155  0.5160
  0.5160  0.6080  0.6080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.64976771
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64072.47106612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.97718016
  PAW double counting   =     10748.52058913   -10773.13265203
  entropy T*S    EENTRO =        -0.05895334
  eigenvalues    EBANDS =     -1535.31966181
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91401708 eV

  energy without entropy =     -232.85506374  energy(sigma->0) =     -232.88454041


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.2470: real time      0.2489
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      6.7883: real time      6.8458
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4606: real time      0.4641
    MIXING:  cpu time      0.0288: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time      7.5298: real time      7.5930

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.8162856E-03  (-0.2177558E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4268458 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.889386      0.000000     -2.525147 electrons x Angstroem
 Tr[quadrupol]     -2052.747992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235104 eV
 added-field ion interaction         20.996539 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20161E-01    rms(broyden)= 0.20161E-01
  rms(prec ) = 0.23469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1282
  4.2059  4.2059  2.4764  2.3330  2.3330  2.0748  2.0748  2.1191  2.1191  1.6364
  1.6364  1.6665  1.6665  1.4788  1.4788  0.7614  0.7614  0.9543  0.9543  1.1601
  0.5517  0.5517  0.3365  0.3365  0.1186  0.1186  0.0484  0.1379  0.1379  0.1892
  0.1892  0.9520  0.9520  0.7640  0.7640  0.9383  0.8199  0.3119  0.3869  0.6961
  0.5149  0.5149  0.6060  0.6060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.69428018
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64072.10017788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.97715873
  PAW double counting   =     10749.31864633   -10773.93105437
  entropy T*S    EENTRO =        -0.05965626
  eigenvalues    EBANDS =     -1535.73317675
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91320079 eV

  energy without entropy =     -232.85354453  energy(sigma->0) =     -232.88337266


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.2477: real time      0.2493
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time      6.3964: real time      6.4498
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.4561: real time      0.4597
    MIXING:  cpu time      0.0301: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time      7.1357: real time      7.1946

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3805028E-03  (-0.8664775E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4258944 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.887808      0.000000     -2.520668 electrons x Angstroem
 Tr[quadrupol]     -2052.728386

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.234271 eV
 added-field ion interaction         20.959293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17944E-01    rms(broyden)= 0.17944E-01
  rms(prec ) = 0.20433E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1363
  4.8306  2.9114  2.6033  2.6033  2.4833  2.3460  2.3460  2.2526  2.0552  1.0910
  1.0910  1.5304  1.5304  1.1654  1.1654  1.0630  1.0630  0.9555  0.9555  0.9628
  0.7440  0.7440  0.7880  0.7880  0.3673  0.3673  0.0473  0.0473  0.0540  0.4432
  0.4432  0.1499  0.1499  0.1880  0.2650  0.6694  0.6694  0.4723  0.4723  0.5753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.65786728
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64072.36025228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.97869850
  PAW double counting   =     10749.90853662   -10774.52246852
  entropy T*S    EENTRO =        -0.06221724
  eigenvalues    EBANDS =     -1535.43376387
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91282029 eV

  energy without entropy =     -232.85060305  energy(sigma->0) =     -232.88171167


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.2479: real time      0.2498
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      6.6850: real time      6.7420
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4634: real time      0.4674
    MIXING:  cpu time      0.0279: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      7.4293: real time      7.4925

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.3177110E-03  (-0.2876968E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4248673 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.889369      0.000000     -2.525099 electrons x Angstroem
 Tr[quadrupol]     -2052.737989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235095 eV
 added-field ion interaction         20.996137 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14540E-01    rms(broyden)= 0.14540E-01
  rms(prec ) = 0.16145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1395
  4.6800  2.9719  2.9719  2.3898  2.2989  2.2989  2.0873  2.0873  2.2114  2.0476
  1.2889  1.2889  1.5279  1.5279  1.1616  1.0669  1.0669  0.9180  0.9180  0.9420
  0.7317  0.7317  0.0404  0.0404  0.3763  0.3763  0.4480  0.4480  0.7630  0.7630
  0.6704  0.6704  0.6495  0.5396  0.4778  0.4778  0.0521  0.1854  0.1854  0.1709
  0.1709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.69388678
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64072.19921590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.97494260
  PAW double counting   =     10750.64332805   -10775.25925515
  entropy T*S    EENTRO =        -0.06724516
  eigenvalues    EBANDS =     -1535.61972302
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91250258 eV

  energy without entropy =     -232.84525741  energy(sigma->0) =     -232.87888000


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.2484: real time      0.2502
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      6.2171: real time      6.2689
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4645: real time      0.4682
    MIXING:  cpu time      0.0279: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time      6.9630: real time      7.0206

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.1109009E-02  (-0.5548097E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4222213 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.894992      0.000000     -2.541064 electrons x Angstroem
 Tr[quadrupol]     -2052.789728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.238077 eV
 added-field ion interaction         21.128891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16084E-01    rms(broyden)= 0.16084E-01
  rms(prec ) = 0.18414E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1523
  3.9897  2.8461  2.8461  2.8997  2.4513  2.4513  2.4506  2.2039  2.1659  2.1659
  1.2622  1.2622  1.6120  1.6120  1.0899  1.0899  1.1255  1.0506  1.0506  0.6275
  0.6275  0.9232  0.8660  0.8660  0.7761  0.7761  0.3671  0.3671  0.0483  0.0483
  0.0535  0.1226  0.1226  0.2019  0.2019  0.4914  0.4914  0.6398  0.6398  0.5850
  0.4640  0.4640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.82365878
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64072.20329750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.97202041
  PAW double counting   =     10751.88005065   -10776.50023603
  entropy T*S    EENTRO =        -0.07456115
  eigenvalues    EBANDS =     -1535.72980795
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91139357 eV

  energy without entropy =     -232.83683242  energy(sigma->0) =     -232.87411299


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.2479: real time      0.2498
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      6.8794: real time      6.9435
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4566: real time      0.4604
    MIXING:  cpu time      0.0287: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time      7.6178: real time      7.6877

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1020181E-02  (-0.1613303E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4226673 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.900800      0.000000     -2.557553 electrons x Angstroem
 Tr[quadrupol]     -2052.834428

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.241177 eV
 added-field ion interaction         21.265994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23878E-01    rms(broyden)= 0.23878E-01
  rms(prec ) = 0.26173E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1526
  3.8574  2.9429  2.9429  2.8438  2.5657  2.1769  2.1769  2.3802  2.2335  2.2335
  1.5359  1.5359  1.6215  1.6215  1.3908  1.3908  1.0495  1.0495  0.4124  0.4124
  0.9036  0.9036  0.9246  0.8422  0.8422  0.8597  0.0482  0.0482  0.2298  0.2298
  0.0777  0.1377  0.1377  0.5623  0.5623  0.6612  0.6612  0.4338  0.4338  0.2410
  0.5970  0.4254  0.4254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.95766229
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64071.52496738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.96703499
  PAW double counting   =     10752.86406869   -10777.48638136
  entropy T*S    EENTRO =        -0.07349955
  eigenvalues    EBANDS =     -1536.53507030
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91037339 eV

  energy without entropy =     -232.83687384  energy(sigma->0) =     -232.87362361


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.2485: real time      0.2502
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      6.4631: real time      6.5176
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4548: real time      0.4586
    MIXING:  cpu time      0.0287: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time      7.2001: real time      7.2601

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1548693E-04  (-0.1050410E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4227550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.900692      0.000000     -2.557249 electrons x Angstroem
 Tr[quadrupol]     -2052.834389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.241120 eV
 added-field ion interaction         21.263463 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24399E-01    rms(broyden)= 0.24399E-01
  rms(prec ) = 0.26645E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1257
  3.8706  2.9611  2.9611  2.8482  2.5690  2.1416  2.1416  2.4001  2.2111  2.2111
  1.5677  1.5677  1.6474  1.6474  1.2927  1.2927  1.0580  1.0580  1.0765  0.8932
  0.8497  0.8497  0.8208  0.8208  0.3714  0.3714  0.1814  0.1814  0.0601  0.0601
  0.5260  0.5260  0.0790  0.1216  0.1968  0.1968  0.1897  0.6172  0.6172  0.4482
  0.4482  0.6458  0.4680  0.4680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.95518900
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64071.54297510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.96700996
  PAW double counting   =     10752.79547876   -10777.41780189
  entropy T*S    EENTRO =        -0.07324735
  eigenvalues    EBANDS =     -1536.51482146
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91038887 eV

  energy without entropy =     -232.83714152  energy(sigma->0) =     -232.87376520


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.2480: real time      0.2496
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time      5.7326: real time      5.7813
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4536: real time      0.4570
    MIXING:  cpu time      0.0303: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time      6.4697: real time      6.5239

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.3459091E-04  (-0.5330252E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4227700 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.900943      0.000000     -2.557962 electrons x Angstroem
 Tr[quadrupol]     -2052.836590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.241254 eV
 added-field ion interaction         21.269390 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24973E-01    rms(broyden)= 0.24973E-01
  rms(prec ) = 0.27252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0789
  2.9948  2.9948  2.5743  2.5743  2.3766  2.2741  2.2741  2.1717  1.6977  1.6977
  1.6178  1.6178  1.6257  1.3329  1.0411  1.0411  0.3866  0.3866  0.3710  0.3710
  0.8175  0.8175  0.8989  0.7634  0.7634  0.7878  0.7878  0.3712  0.3712  0.4990
  0.4990  0.5890  0.4807  0.4807  0.0107  0.1056  0.1056  0.2273  0.1852  0.1739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.96098124
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64071.51495343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.96658046
  PAW double counting   =     10752.87086591   -10777.49333475
  entropy T*S    EENTRO =        -0.07337925
  eigenvalues    EBANDS =     -1536.54796286
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91042346 eV

  energy without entropy =     -232.83704421  energy(sigma->0) =     -232.87373384


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.2480: real time      0.2499
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time      6.6714: real time      6.7278
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.4603: real time      0.4643
    MIXING:  cpu time      0.0271: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time      7.4115: real time      7.4742

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2148006E-02  (-0.4779693E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4221742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.891357      0.000000     -2.530742 electrons x Angstroem
 Tr[quadrupol]     -2052.757332

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.236147 eV
 added-field ion interaction         21.043063 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34282E-01    rms(broyden)= 0.34282E-01
  rms(prec ) = 0.37455E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0986
  2.6663  2.6663  2.9054  2.9054  2.3736  2.3109  2.3109  2.0705  2.0588  2.0588
  1.6497  1.6497  1.6063  1.1005  1.1005  1.2427  1.0255  1.0255  0.3018  0.3018
  0.4707  0.4707  0.9061  0.9061  0.7300  0.7300  0.7589  0.7589  0.0113  0.3628
  0.3628  0.1026  0.1026  0.1516  0.1879  0.2659  0.4425  0.4425  0.5814  0.4828
  0.4828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.73976076
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64072.70918268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.96552652
  PAW double counting   =     10754.00250698   -10778.62769786
  entropy T*S    EENTRO =        -0.07614749
  eigenvalues    EBANDS =     -1535.12811693
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91257147 eV

  energy without entropy =     -232.83642398  energy(sigma->0) =     -232.87449773


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.2483: real time      0.2501
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time      5.8748: real time      5.9241
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4569: real time      0.4606
    MIXING:  cpu time      0.0279: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      6.6136: real time      6.6686

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.5411695E-03  (-0.5384562E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4229357 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.898367      0.000000     -2.550646 electrons x Angstroem
 Tr[quadrupol]     -2052.803423

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.239876 eV
 added-field ion interaction         21.208564 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36084E-01    rms(broyden)= 0.36084E-01
  rms(prec ) = 0.38931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1021
  3.1348  3.1348  2.3878  2.3878  2.5222  2.5222  2.2624  2.2624  2.0784  1.7164
  1.7164  1.8260  1.5940  1.1729  1.1729  0.4976  0.4976  1.2169  1.1251  1.1251
  0.3744  0.3744  0.9613  0.0228  0.7536  0.7536  0.7660  0.7660  0.0809  0.1391
  0.1391  0.3379  0.3379  0.6252  0.6252  0.2005  0.2653  0.4225  0.4225  0.5391
  0.5391  0.4877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.90153307
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64071.40565896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.95414440
  PAW double counting   =     10755.32208386   -10779.94779150
  entropy T*S    EENTRO =        -0.07616254
  eigenvalues    EBANDS =     -1536.58204020
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91311264 eV

  energy without entropy =     -232.83695010  energy(sigma->0) =     -232.87503137


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.2499: real time      0.2516
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time      6.9907: real time      7.0503
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4641: real time      0.4677
    MIXING:  cpu time      0.0282: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      7.7377: real time      7.8028

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.8448251E-03  (-0.5507295E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4238554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.901753      0.000000     -2.560259 electrons x Angstroem
 Tr[quadrupol]     -2052.825541

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.241688 eV
 added-field ion interaction         21.288491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37681E-01    rms(broyden)= 0.37681E-01
  rms(prec ) = 0.40203E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1397
  3.1461  3.1461  2.7951  2.7951  2.6736  2.5133  2.2561  2.2561  2.0937  1.8166
  1.8166  1.8189  1.3267  1.3267  1.3983  0.6634  0.6634  1.2389  1.1074  1.1074
  0.3553  0.3553  0.7211  0.7211  1.0343  0.0088  0.0914  0.0914  0.3832  0.3832
  0.1578  0.1742  0.2659  0.4439  0.4439  0.8542  0.7620  0.7620  0.7426  0.7426
  0.5897  0.4810  0.4810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.97964883
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64070.76136593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.94655118
  PAW double counting   =     10755.91501062   -10780.54162030
  entropy T*S    EENTRO =        -0.07586004
  eigenvalues    EBANDS =     -1537.29710106
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91395747 eV

  energy without entropy =     -232.83809743  energy(sigma->0) =     -232.87602745


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.2487: real time      0.2506
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      6.3633: real time      6.4251
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4561: real time      0.4599
    MIXING:  cpu time      0.0288: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time      7.1011: real time      7.1689

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2417883E-03  (-0.6682730E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4241732 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.912512      0.000000     -2.590806 electrons x Angstroem
 Tr[quadrupol]     -2052.897184

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.247489 eV
 added-field ion interaction         21.542491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37553E-01    rms(broyden)= 0.37553E-01
  rms(prec ) = 0.39616E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1663
  3.2243  3.2243  2.9756  2.9756  2.6714  2.6714  2.3474  2.3474  2.2420  2.2420
  1.7232  1.3142  1.3142  1.3496  1.3496  1.4644  1.4644  1.2690  0.5924  0.5924
  0.3832  0.3832  0.9962  0.9962  0.7562  0.7562  0.0133  0.3081  0.3081  0.1023
  0.1023  0.1354  0.2054  0.2614  0.4296  0.4296  0.8582  0.7587  0.7587  0.7335
  0.7335  0.5941  0.4788  0.4788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.22784676
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64069.10953688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.93699530
  PAW double counting   =     10756.21389320   -10780.83920391
  entropy T*S    EENTRO =        -0.07489642
  eigenvalues    EBANDS =     -1539.19007653
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91419925 eV

  energy without entropy =     -232.83930283  energy(sigma->0) =     -232.87675104


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.2514: real time      0.2531
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      6.2289: real time      6.2823
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4573: real time      0.4609
    MIXING:  cpu time      0.0300: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time      6.9725: real time      7.0316

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6665518E-03  (-0.1324680E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4244465 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.928226      0.000000     -2.635423 electrons x Angstroem
 Tr[quadrupol]     -2053.009421

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.256087 eV
 added-field ion interaction         21.913476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45185E-01    rms(broyden)= 0.45185E-01
  rms(prec ) = 0.47385E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1645
  3.2302  3.2302  3.0532  3.0532  2.2872  2.2872  2.2976  1.9022  1.9022  1.7850
  1.6912  1.5674  1.5674  1.4645  1.2201  1.2201  0.7530  0.7530  0.3434  0.3434
  1.0252  1.0252  0.0294  0.1092  0.1092  0.1163  0.7954  0.7954  0.8149  0.8149
  0.5705  0.5705  0.7271  0.7271  0.2379  0.5870  0.3074  0.4220  0.4220  0.4233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.59023425
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64066.98705035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.92036520
  PAW double counting   =     10757.11525821   -10781.74253950
  entropy T*S    EENTRO =        -0.07675183
  eigenvalues    EBANDS =     -1541.65516101
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91486581 eV

  energy without entropy =     -232.83811398  energy(sigma->0) =     -232.87648989


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.2483: real time      0.2500
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      5.9238: real time      5.9738
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.4565: real time      0.4601
    MIXING:  cpu time      0.0268: real time      0.0270
    --------------------------------------------
      LOOP:  cpu time      6.6607: real time      6.7163

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.1243949E-02  (-0.2300802E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4268916 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.929885      0.000000     -2.640132 electrons x Angstroem
 Tr[quadrupol]     -2053.046933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.257003 eV
 added-field ion interaction         21.952632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24052E-01    rms(broyden)= 0.24052E-01
  rms(prec ) = 0.25026E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1812
  3.8826  3.4443  3.2216  3.0493  1.9540  1.9540  2.3057  2.3057  2.2767  1.9630
  1.9630  1.5334  1.3019  1.3019  1.1583  1.1583  1.1947  0.8009  0.8009  1.0160
  1.0160  0.3104  0.3104  0.0382  0.0382  0.5464  0.5464  0.6488  0.6488  0.1525
  0.2173  0.2173  0.7723  0.7723  0.7953  0.7059  0.5511  0.3076  0.4268  0.4268
  0.3953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.62847475
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64066.42086228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.92674317
  PAW double counting   =     10752.67825452   -10777.29640074
  entropy T*S    EENTRO =        -0.06882559
  eigenvalues    EBANDS =     -1542.28178491
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91362186 eV

  energy without entropy =     -232.84479626  energy(sigma->0) =     -232.87920906


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.2514: real time      0.2534
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      5.8287: real time      5.8777
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4560: real time      0.4600
    MIXING:  cpu time      0.0271: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time      6.5685: real time      6.6239

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2260269E-02  (-0.2436393E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4263971 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.957997      0.000000     -2.719949 electrons x Angstroem
 Tr[quadrupol]     -2053.256288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.272777 eV
 added-field ion interaction         22.616308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35437E-01    rms(broyden)= 0.35437E-01
  rms(prec ) = 0.36608E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2031
  3.8247  3.3913  3.0575  3.0575  2.5319  2.5319  2.3053  1.8903  1.8903  2.1961
  1.8768  1.8768  1.5452  1.4429  1.4429  0.5738  0.5738  0.3316  0.3316  1.0868
  1.0868  0.9191  0.9191  1.1112  0.9709  0.9709  0.0337  0.0467  0.7773  0.7773
  0.7164  0.7164  0.5588  0.5588  0.1587  0.1587  0.1998  0.5746  0.3135  0.4057
  0.4057  0.3894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.27637585
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64062.42725294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.90526141
  PAW double counting   =     10752.28632063   -10776.90257308
  entropy T*S    EENTRO =        -0.07217333
  eigenvalues    EBANDS =     -1546.90261989
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91588213 eV

  energy without entropy =     -232.84370880  energy(sigma->0) =     -232.87979546


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      0.2491: real time      0.2509
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time      6.5017: real time      6.5571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4547: real time      0.4583
    MIXING:  cpu time      0.0282: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      7.2381: real time      7.2992

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8921910E-03  (-0.4074051E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4259064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962240      0.000000     -2.731996 electrons x Angstroem
 Tr[quadrupol]     -2053.289281

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275199 eV
 added-field ion interaction         22.716483 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36212E-01    rms(broyden)= 0.36212E-01
  rms(prec ) = 0.37576E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2314
  5.5137  3.0878  3.0570  3.0570  2.4886  2.3236  2.3236  2.3039  1.8947  1.8947
  1.9491  1.9491  1.6937  1.4773  1.4773  0.3101  0.3101  0.0408  0.0408  0.5748
  0.5748  0.9308  0.9308  1.0253  1.0253  1.1244  1.0560  1.0560  0.1663  0.1663
  0.2009  0.5516  0.5516  0.7764  0.7764  0.3045  0.4384  0.4384  0.4322  0.7673
  0.6639  0.6639  0.5627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.37412939
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64061.84082617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.90250453
  PAW double counting   =     10751.91679081   -10776.53469500
  entropy T*S    EENTRO =        -0.07279753
  eigenvalues    EBANDS =     -1547.58265956
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91677432 eV

  energy without entropy =     -232.84397678  energy(sigma->0) =     -232.88037555


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      0.2501: real time      0.2518
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time      6.1468: real time      6.1983
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4609: real time      0.4644
    MIXING:  cpu time      0.0292: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time      6.8917: real time      6.9488

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2437583E-03  (-0.1139524E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4261756 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.982982      0.000000     -2.790885 electrons x Angstroem
 Tr[quadrupol]     -2053.457763

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.287191 eV
 added-field ion interaction         23.206143 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29760E-01    rms(broyden)= 0.29760E-01
  rms(prec ) = 0.30597E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2585
  5.7938  3.2239  3.2239  3.0306  3.0306  1.8983  1.8983  2.3728  2.2945  2.2945
  2.0964  2.0964  1.6427  1.3730  1.3730  1.2712  1.2712  0.3409  0.3409  0.0362
  0.0362  0.5296  0.5296  0.9343  0.9343  1.0493  1.0493  0.9930  0.9930  0.1544
  0.1812  0.1812  0.7336  0.7336  0.5808  0.5808  0.7571  0.6785  0.6785  0.3062
  0.4625  0.4625  0.4658  0.4658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.85179726
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64059.44839548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.89569362
  PAW double counting   =     10751.84085894   -10776.45812826
  entropy T*S    EENTRO =        -0.07222943
  eigenvalues    EBANDS =     -1550.44690644
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91653056 eV

  energy without entropy =     -232.84430113  energy(sigma->0) =     -232.88041584


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      0.2483: real time      0.2500
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      6.2652: real time      6.3178
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4601: real time      0.4635
    MIXING:  cpu time      0.0299: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time      7.0087: real time      7.0666

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.7957628E-05  (-0.4356476E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4256835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.987349      0.000000     -2.803284 electrons x Angstroem
 Tr[quadrupol]     -2053.496539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.289748 eV
 added-field ion interaction         23.309237 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24144E-01    rms(broyden)= 0.24144E-01
  rms(prec ) = 0.24833E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2671
  3.8323  3.2265  3.2265  3.3197  3.0058  2.3512  2.2426  2.2426  2.1703  1.8988
  1.8988  1.8654  1.7308  1.0875  1.0875  0.3000  0.3000  0.0218  0.6077  0.6077
  1.2008  1.2008  1.1701  0.1386  0.2120  0.2120  0.8118  0.8118  0.9425  0.9425
  0.3158  0.5875  0.5875  0.8376  0.8376  0.4855  0.4855  0.5857  0.6476  0.6476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.95233389
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64059.16097360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.89773576
  PAW double counting   =     10751.67466634   -10776.29254198
  entropy T*S    EENTRO =        -0.07265467
  eigenvalues    EBANDS =     -1550.83586756
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91652260 eV

  energy without entropy =     -232.84386793  energy(sigma->0) =     -232.88019527


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      0.2436: real time      0.2506
    SETDIJ:  cpu time      0.0052: real time      0.0053
     EDDAV:  cpu time      5.9085: real time      5.9583
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4617: real time      0.4653
    MIXING:  cpu time      0.0271: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time      6.6467: real time      6.7073

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2923327E-03  (-0.7896656E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4243667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.971038      0.000000     -2.756975 electrons x Angstroem
 Tr[quadrupol]     -2053.362685

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.280254 eV
 added-field ion interaction         22.924183 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17843E-01    rms(broyden)= 0.17843E-01
  rms(prec ) = 0.18695E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2721
  3.9190  3.2571  3.0626  3.0626  3.0473  2.2249  2.2249  2.3302  2.2315  2.2315
  2.1697  2.0705  1.2610  1.2610  1.4639  1.3017  1.3017  0.3034  0.3034  0.5382
  0.5382  0.0304  1.0608  1.0608  0.8339  0.8339  0.9279  0.9279  0.1219  0.2185
  0.2185  0.4330  0.4330  0.5931  0.5931  0.5431  0.5431  0.5329  0.7505  0.7505
  0.6446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.57677410
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64061.34393012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.91063367
  PAW double counting   =     10751.30045331   -10775.91847904
  entropy T*S    EENTRO =        -0.07268249
  eigenvalues    EBANDS =     -1548.29036359
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91681493 eV

  energy without entropy =     -232.84413244  energy(sigma->0) =     -232.88047369


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      0.2501: real time      0.2518
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time      6.2665: real time      6.3190
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4619: real time      0.4658
    MIXING:  cpu time      0.0274: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time      7.0113: real time      7.0695

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.4782546E-03  (-0.4534586E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4247161 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.979135      0.000000     -2.779963 electrons x Angstroem
 Tr[quadrupol]     -2053.407683

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.284947 eV
 added-field ion interaction         23.115323 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14988E-01    rms(broyden)= 0.14988E-01
  rms(prec ) = 0.15512E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3003
  4.4934  3.6118  2.9995  2.9995  2.8787  2.3128  2.3128  2.2131  2.2131  2.1806
  2.1555  1.7632  1.7632  1.6531  1.6531  1.1779  1.1779  0.3375  0.3375  0.0274
  0.7202  0.7202  1.1340  1.1340  0.1379  0.2093  0.2093  0.8103  0.8103  0.3821
  0.3821  0.5658  0.5658  0.9557  0.5386  0.6218  0.6218  0.8281  0.8281  0.6522
  0.7623  0.7623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.76322083
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64059.89091545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.90451830
  PAW double counting   =     10750.93393391   -10775.55072018
  entropy T*S    EENTRO =        -0.07197672
  eigenvalues    EBANDS =     -1549.92613311
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91729319 eV

  energy without entropy =     -232.84531647  energy(sigma->0) =     -232.88130483


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      0.2491: real time      0.2508
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      6.2985: real time      6.3518
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4540: real time      0.4576
    MIXING:  cpu time      0.0277: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time      7.0343: real time      7.0931

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2345121E-02  (-0.3131633E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4244748 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.994615      0.000000     -2.823915 electrons x Angstroem
 Tr[quadrupol]     -2053.504212

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.294029 eV
 added-field ion interaction         23.480783 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14262E-01    rms(broyden)= 0.14262E-01
  rms(prec ) = 0.14918E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3182
  4.7902  3.9234  3.1998  2.7725  2.7725  2.3622  2.3622  2.2714  2.2714  2.1923
  2.0181  2.0181  1.8319  1.6618  1.6618  1.2278  1.2278  0.3402  0.3402  0.0272
  0.7868  0.7868  1.0954  1.0954  1.1114  0.1699  0.2175  0.2175  0.8235  0.8235
  0.3763  0.3763  0.5513  0.5513  0.9092  0.9092  0.5386  0.6124  0.6124  0.6351
  0.7469  0.7469  0.7163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.11959959
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64057.27972239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.89603796
  PAW double counting   =     10749.22863071   -10773.84481298
  entropy T*S    EENTRO =        -0.07007632
  eigenvalues    EBANDS =     -1552.89007410
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.91963831 eV

  energy without entropy =     -232.84956199  energy(sigma->0) =     -232.88460015


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      0.2499: real time      0.2516
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      6.5293: real time      6.5846
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4597: real time      0.4631
    MIXING:  cpu time      0.0285: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      7.2727: real time      7.3334

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1001134E-02  (-0.1538305E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4259645 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996120      0.000000     -2.828186 electrons x Angstroem
 Tr[quadrupol]     -2053.497286

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.294919 eV
 added-field ion interaction         23.516301 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11723E-01    rms(broyden)= 0.11723E-01
  rms(prec ) = 0.12796E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3599
  6.2121  3.9231  3.1135  2.9206  2.9206  2.6131  2.1933  2.1933  2.3150  2.2948
  2.1572  2.0310  2.0310  1.7120  1.6775  1.2381  1.2381  0.3173  0.3173  0.0271
  1.1002  1.1002  1.1594  0.8017  0.8017  0.1680  0.2190  0.2190  0.9627  0.9627
  0.3668  0.3668  0.5496  0.5496  0.7837  0.7837  0.5154  0.6211  0.6211  0.8508
  0.7162  0.7162  0.7055  0.7504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.15422716
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64056.18497146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.88747866
  PAW double counting   =     10748.67035607   -10773.28595427
  entropy T*S    EENTRO =        -0.06705636
  eigenvalues    EBANDS =     -1554.01549847
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92063944 eV

  energy without entropy =     -232.85358308  energy(sigma->0) =     -232.88711126


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      0.2523: real time      0.2543
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      6.4406: real time      6.4946
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4519: real time      0.4559
    MIXING:  cpu time      0.0307: real time      0.0309
    --------------------------------------------
      LOOP:  cpu time      7.1805: real time      7.2407

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4448676E-03  (-0.5549595E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4260980 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.003307      0.000000     -2.848591 electrons x Angstroem
 Tr[quadrupol]     -2053.543155

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.299190 eV
 added-field ion interaction         23.685968 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10526E-01    rms(broyden)= 0.10526E-01
  rms(prec ) = 0.11742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3852
  6.2407  3.7997  3.0364  2.6336  2.6336  2.6423  2.5382  2.3285  2.3285  2.1405
  1.7630  1.7630  1.7349  1.7349  1.1987  1.1987  1.3762  1.3762  0.0227  0.4233
  0.4233  0.9175  0.9175  0.1870  0.2319  0.2319  0.9767  0.9767  0.4121  0.4121
  0.7571  0.7571  0.8713  0.8451  0.5539  0.5539  0.6734  0.6734  0.6210  0.5002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.31962310
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64054.82952059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.88273139
  PAW double counting   =     10748.12109881   -10772.73597626
  entropy T*S    EENTRO =        -0.06707091
  eigenvalues    EBANDS =     -1555.53274908
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92108431 eV

  energy without entropy =     -232.85401340  energy(sigma->0) =     -232.88754886


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      0.2474: real time      0.2492
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      6.4585: real time      6.5124
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4672: real time      0.4710
    MIXING:  cpu time      0.0272: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time      7.2052: real time      7.2650

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2021389E-03  (-0.8197003E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4255921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.010405      0.000000     -2.868746 electrons x Angstroem
 Tr[quadrupol]     -2053.596711

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.303439 eV
 added-field ion interaction         23.853552 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12364E-01    rms(broyden)= 0.12364E-01
  rms(prec ) = 0.13137E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4048
  7.0609  3.8382  3.1933  2.6401  2.6401  2.6658  2.5390  2.3781  2.3781  2.1392
  2.0041  2.0041  1.8044  1.8044  1.2224  1.2224  1.2687  1.2687  0.0207  0.9112
  0.9112  0.3853  0.3853  0.2252  0.2252  0.2020  0.5445  0.5445  0.9430  0.9430
  0.9257  0.7585  0.7585  0.8283  0.5036  0.5036  0.7075  0.7075  0.4596  0.5653
  0.5653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.48295908
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64053.92164353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87960597
  PAW double counting   =     10748.35462897   -10772.96921170
  entropy T*S    EENTRO =        -0.06992434
  eigenvalues    EBANDS =     -1556.59848011
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92128645 eV

  energy without entropy =     -232.85136211  energy(sigma->0) =     -232.88632428


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      0.2472: real time      0.2490
    SETDIJ:  cpu time      0.0168: real time      0.0169
     EDDAV:  cpu time      5.9483: real time      6.0081
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4558: real time      0.4595
    MIXING:  cpu time      0.0281: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time      6.6969: real time      6.7623

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3251945E-03  (-0.1796448E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4253177 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018276      0.000000     -2.891092 electrons x Angstroem
 Tr[quadrupol]     -2053.653251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.308184 eV
 added-field ion interaction         24.039360 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11453E-01    rms(broyden)= 0.11453E-01
  rms(prec ) = 0.12061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4346
  7.4071  3.7426  3.7426  2.6140  2.6140  2.7355  2.5768  2.3881  2.2276  2.2276
  2.1468  2.1468  1.8534  1.8534  1.4694  1.4694  1.2918  1.2918  0.0250  0.3898
  0.3898  0.8811  0.8811  0.9758  0.9758  0.1484  0.2460  0.2460  0.9775  0.4244
  0.4244  0.8114  0.8114  0.6052  0.6052  0.8022  0.6564  0.6564  0.6808  0.6808
  0.5577  0.6011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.66402123
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64052.91019348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87823211
  PAW double counting   =     10748.18248177   -10772.79681828
  entropy T*S    EENTRO =        -0.06981710
  eigenvalues    EBANDS =     -1557.79029712
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92161164 eV

  energy without entropy =     -232.85179455  energy(sigma->0) =     -232.88670309


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      0.2473: real time      0.2490
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      6.3676: real time      6.4209
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4591: real time      0.4628
    MIXING:  cpu time      0.0284: real time      0.0286
    --------------------------------------------
      LOOP:  cpu time      7.1068: real time      7.1658

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1191959E-03  (-0.1000390E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4244188 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.021182      0.000000     -2.899342 electrons x Angstroem
 Tr[quadrupol]     -2053.681818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.309946 eV
 added-field ion interaction         24.107963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70593E-02    rms(broyden)= 0.70593E-02
  rms(prec ) = 0.72296E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4426
  7.4174  4.3000  3.6406  2.6493  2.6493  2.7725  2.5803  2.4012  2.1283  2.1283
  2.2338  2.1370  1.6396  1.6396  1.8352  1.8352  1.3309  1.3309  0.0239  0.8464
  0.8464  0.4088  0.4088  0.1230  0.2440  0.2440  0.9923  0.9923  0.8424  0.8424
  0.9583  0.4354  0.4354  0.5995  0.5995  0.8459  0.7294  0.7294  0.7080  0.7080
  0.6216  0.6216  0.5754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.73086283
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64052.81757390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87768088
  PAW double counting   =     10748.79739850   -10773.41177644
  entropy T*S    EENTRO =        -0.07187977
  eigenvalues    EBANDS =     -1557.94722216
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92173084 eV

  energy without entropy =     -232.84985107  energy(sigma->0) =     -232.88579095


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      0.2462: real time      0.2481
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      6.7252: real time      6.7820
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.4521: real time      0.4555
    MIXING:  cpu time      0.0295: real time      0.0297
    --------------------------------------------
      LOOP:  cpu time      7.4583: real time      7.5207

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.3994948E-04  (-0.7920500E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4243648 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.021040      0.000000     -2.898941 electrons x Angstroem
 Tr[quadrupol]     -2053.672107

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.309860 eV
 added-field ion interaction         24.104627 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56072E-02    rms(broyden)= 0.56072E-02
  rms(prec ) = 0.57726E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4755
  7.9444  5.3141  3.6282  2.5899  2.5899  2.7724  2.7182  2.4294  2.2708  2.1379
  1.6610  1.6610  1.9751  1.9751  1.8811  1.8811  1.4988  1.4988  1.2158  1.2158
  0.0255  0.1323  0.3845  0.3845  0.8797  0.8797  0.2778  0.2778  0.8911  0.8911
  0.9057  0.8302  0.8302  0.6779  0.6779  0.5124  0.5124  0.4556  0.4556  0.6911
  0.6911  0.6230  0.6230  0.5519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.72761255
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64052.67938120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87630493
  PAW double counting   =     10748.80677367   -10773.42137879
  entropy T*S    EENTRO =        -0.07217113
  eigenvalues    EBANDS =     -1558.08031003
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92177079 eV

  energy without entropy =     -232.84959965  energy(sigma->0) =     -232.88568522


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      0.2472: real time      0.2490
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time      6.5049: real time      6.5597
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4540: real time      0.4577
    MIXING:  cpu time      0.0300: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time      7.2416: real time      7.3022

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.9289518E-04  (-0.6581105E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4242005 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022026      0.000000     -2.901738 electrons x Angstroem
 Tr[quadrupol]     -2053.667379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310458 eV
 added-field ion interaction         24.127886 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50441E-02    rms(broyden)= 0.50441E-02
  rms(prec ) = 0.54419E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4813
  6.3455  5.0929  3.5388  2.7825  2.3065  2.3065  2.5884  2.4372  2.3068  2.3068
  2.1972  1.9693  1.9693  1.9686  1.4329  1.4329  1.5144  0.0316  1.2241  1.2241
  0.1484  0.1828  0.3813  0.3813  0.8466  0.8466  0.9344  0.9344  0.6014  0.6014
  0.4298  0.4298  0.5632  0.5632  0.9054  0.7905  0.7905  0.6451  0.6451  0.6538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.75027335
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64052.43073142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87361268
  PAW double counting   =     10749.27906467   -10773.89375333
  entropy T*S    EENTRO =        -0.07345522
  eigenvalues    EBANDS =     -1558.34765364
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92186368 eV

  energy without entropy =     -232.84840846  energy(sigma->0) =     -232.88513607


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      0.2476: real time      0.2493
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      6.7850: real time      6.8427
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4569: real time      0.4604
    MIXING:  cpu time      0.0269: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time      7.5212: real time      7.5844

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.7369222E-04  (-0.4591563E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4245845 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023166      0.000000     -2.904975 electrons x Angstroem
 Tr[quadrupol]     -2053.660068

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.311151 eV
 added-field ion interaction         24.154799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35428E-02    rms(broyden)= 0.35428E-02
  rms(prec ) = 0.37987E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4871
  6.3555  5.1093  3.6628  2.7711  2.4733  2.4733  2.5743  2.5743  2.3828  2.0568
  2.0568  2.1594  2.0660  1.8561  1.6217  1.6217  1.6076  0.0303  1.0858  1.0858
  0.1395  0.1820  0.3926  0.3926  1.1445  0.3214  0.8789  0.8789  0.8900  0.8900
  0.9209  0.9209  0.6210  0.6210  0.5650  0.5650  0.4491  0.6324  0.6324  0.6546
  0.6546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.77649259
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64052.14824863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87124717
  PAW double counting   =     10749.41561477   -10774.03050137
  entropy T*S    EENTRO =        -0.07303588
  eigenvalues    EBANDS =     -1558.65428526
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92193738 eV

  energy without entropy =     -232.84890150  energy(sigma->0) =     -232.88541944


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      0.2476: real time      0.2493
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      7.1495: real time      7.2550
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4538: real time      0.4574
    MIXING:  cpu time      0.0276: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      7.8832: real time      7.9942

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2616513E-04  (-0.9650218E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4245039 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023805      0.000000     -2.906791 electrons x Angstroem
 Tr[quadrupol]     -2053.658948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.311540 eV
 added-field ion interaction         24.169895 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32549E-02    rms(broyden)= 0.32549E-02
  rms(prec ) = 0.35649E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5111
  6.3177  5.1265  3.6721  3.0243  3.0243  2.3552  2.3552  2.5718  2.5718  2.5701
  2.3923  2.1905  2.0450  1.7469  1.7274  1.5413  1.5413  1.1398  1.1398  0.0328
  1.2186  0.1445  0.1445  0.3710  0.3710  0.5958  0.5958  0.9448  0.9448  0.8805
  0.8805  0.9040  0.9040  0.8136  0.8136  0.4209  0.4209  0.5614  0.5614  0.6381
  0.6258  0.6258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.79119961
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64052.11439423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87156409
  PAW double counting   =     10749.55505599   -10774.17003519
  entropy T*S    EENTRO =        -0.07296664
  eigenvalues    EBANDS =     -1558.70316639
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92196354 eV

  energy without entropy =     -232.84899690  energy(sigma->0) =     -232.88548022


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      0.2446: real time      0.2481
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      6.4511: real time      6.5105
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.4531: real time      0.4567
    MIXING:  cpu time      0.0282: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      7.1821: real time      7.2490

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1045526E-03  (-0.6032779E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4247837 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.025911      0.000000     -2.912770 electrons x Angstroem
 Tr[quadrupol]     -2053.641874

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.312823 eV
 added-field ion interaction         24.219611 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16391E-02    rms(broyden)= 0.16391E-02
  rms(prec ) = 0.18952E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5277
  7.0181  5.1500  3.7637  3.6649  2.8083  2.5144  2.5144  2.5461  2.5461  2.3872
  2.2013  2.2013  2.0763  1.7435  1.5082  1.5082  1.6061  1.2890  1.2890  0.0326
  0.1421  0.3633  0.3633  1.1706  0.2244  0.9082  0.9082  0.9225  0.9225  0.9494
  0.9494  0.4016  0.4016  0.6360  0.6360  0.7110  0.7110  0.7695  0.7695  0.7449
  0.5642  0.5642  0.5876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.83963298
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64051.71143979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86984595
  PAW double counting   =     10750.01800128   -10774.63320014
  entropy T*S    EENTRO =        -0.07266224
  eigenvalues    EBANDS =     -1559.15302535
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92206809 eV

  energy without entropy =     -232.84940586  energy(sigma->0) =     -232.88573698


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      0.2397: real time      0.2413
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time      6.8444: real time      6.9017
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4573: real time      0.4608
    MIXING:  cpu time      0.0291: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time      7.5750: real time      7.6376

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1207023E-03  (-0.4392860E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.028181      0.000000     -2.919215 electrons x Angstroem
 Tr[quadrupol]     -2053.626481

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.314209 eV
 added-field ion interaction         24.273205 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16604E-02    rms(broyden)= 0.16604E-02
  rms(prec ) = 0.18778E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5672
  8.3115  5.2910  3.6460  3.6460  2.7817  2.7817  2.7492  2.6038  2.4362  2.3865
  2.2344  2.2344  2.0127  1.7781  1.7103  1.5080  1.5080  1.4293  1.4293  0.0329
  0.1426  0.3704  0.3704  1.2178  0.9289  0.9289  1.0439  1.0439  0.2543  0.3684
  0.3684  0.9078  0.9078  0.9640  0.7254  0.7254  0.8658  0.5710  0.5710  0.6216
  0.6216  0.6901  0.6184  0.6184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.89184060
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64051.25635769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86817971
  PAW double counting   =     10750.35089327   -10774.96644928
  entropy T*S    EENTRO =        -0.07270652
  eigenvalues    EBANDS =     -1559.65836810
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92218880 eV

  energy without entropy =     -232.84948227  energy(sigma->0) =     -232.88583553


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      0.2398: real time      0.2416
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time      6.6210: real time      6.6769
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4542: real time      0.4578
    MIXING:  cpu time      0.0302: real time      0.0309
    --------------------------------------------
      LOOP:  cpu time      7.3502: real time      7.4122

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1946421E-03  (-0.2436636E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4251208 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031708      0.000000     -2.929229 electrons x Angstroem
 Tr[quadrupol]     -2053.606195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.316369 eV
 added-field ion interaction         24.356469 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22433E-02    rms(broyden)= 0.22433E-02
  rms(prec ) = 0.24011E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5981
  9.9055  4.1060  4.1060  3.1506  2.6627  2.6627  2.6448  2.5727  2.2937  2.0466
  2.0466  2.1007  1.7854  1.7854  1.6852  0.0518  0.1378  1.3379  1.3379  0.2565
  0.3910  0.3910  1.1146  1.1146  0.6040  0.6040  0.8749  0.8749  0.8804  0.8804
  1.0535  1.0535  0.9646  0.5138  0.5138  0.6381  0.6381  0.7780  0.7780  0.5879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.97294616
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64050.59406452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86678725
  PAW double counting   =     10750.49126605   -10775.10712375
  entropy T*S    EENTRO =        -0.07281722
  eigenvalues    EBANDS =     -1560.40015664
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92238344 eV

  energy without entropy =     -232.84956622  energy(sigma->0) =     -232.88597483


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      0.2413: real time      0.2428
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      5.4192: real time      5.4647
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.4579: real time      0.4617
    MIXING:  cpu time      0.0272: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time      6.1517: real time      6.2027

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1675222E-03  (-0.1577170E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4252995 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.034572      0.000000     -2.937360 electrons x Angstroem
 Tr[quadrupol]     -2053.581545

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318127 eV
 added-field ion interaction         24.424077 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20763E-02    rms(broyden)= 0.20763E-02
  rms(prec ) = 0.22201E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6118
 10.3756  4.1587  3.9961  2.9519  2.9519  2.7789  2.7789  2.5402  2.3391  2.1500
  2.0211  2.0211  1.7833  1.7833  1.5806  1.5806  0.0452  1.3644  1.3644  0.1372
  1.1096  1.1096  0.2553  0.3828  0.3828  0.6480  0.6480  0.9455  0.9455  0.8291
  0.8291  0.5122  0.5122  0.6398  0.6398  0.9641  0.9641  0.6253  0.7700  0.7700
  0.8966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.03879493
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64050.01089746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86636969
  PAW double counting   =     10750.30331635   -10774.91930729
  entropy T*S    EENTRO =        -0.07228505
  eigenvalues    EBANDS =     -1561.04932136
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92255096 eV

  energy without entropy =     -232.85026591  energy(sigma->0) =     -232.88640844


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      0.2421: real time      0.2437
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      5.7484: real time      5.8030
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4504: real time      0.4539
    MIXING:  cpu time      0.0274: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time      6.4738: real time      6.5338

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4666837E-04  (-0.1056357E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4251463 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035107      0.000000     -2.938880 electrons x Angstroem
 Tr[quadrupol]     -2053.553185

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318457 eV
 added-field ion interaction         24.436714 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16970E-02    rms(broyden)= 0.16970E-02
  rms(prec ) = 0.18038E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6282
 10.7050  4.2619  4.2619  2.7622  2.7622  2.9368  2.9368  2.5426  2.3629  2.1724
  2.1724  2.0285  2.0285  1.7835  1.7835  1.6384  0.0421  0.1321  1.3955  1.3955
  0.2601  0.3915  0.3915  1.1165  1.1165  0.6465  0.6465  1.0879  0.9538  0.9538
  0.8827  0.8827  0.5354  0.5354  0.5300  0.8029  0.8029  0.6547  0.6547  0.7775
  0.7775  0.8787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.05110273
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64049.84928259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86700388
  PAW double counting   =     10750.19320945   -10774.80913221
  entropy T*S    EENTRO =        -0.07236990
  eigenvalues    EBANDS =     -1561.22390821
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92259763 eV

  energy without entropy =     -232.85022773  energy(sigma->0) =     -232.88641268


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      0.2408: real time      0.2427
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time      5.2287: real time      5.2730
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4581: real time      0.4617
    MIXING:  cpu time      0.0282: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      5.9599: real time      6.0100

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2866187E-04  (-0.1049940E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4251429 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035239      0.000000     -2.939254 electrons x Angstroem
 Tr[quadrupol]     -2053.489152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318538 eV
 added-field ion interaction         24.439827 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18261E-02    rms(broyden)= 0.18261E-02
  rms(prec ) = 0.19184E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6808
 11.0981  5.6561  4.5386  3.1078  2.8428  2.8428  2.7141  2.7141  2.5757  2.3322
  2.0584  1.9708  1.9708  1.8774  1.8774  1.5690  1.5690  1.4137  1.4137  0.0441
  0.1320  1.1088  1.1088  0.4095  0.4095  0.2698  0.8835  0.8835  0.9091  0.9091
  0.5593  0.5593  0.4852  0.4852  0.9020  0.9020  0.8883  0.6898  0.6898  0.6900
  0.6900  0.7622  0.7622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.05413464
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64049.60762608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86740463
  PAW double counting   =     10750.19636380   -10774.81250230
  entropy T*S    EENTRO =        -0.07240083
  eigenvalues    EBANDS =     -1561.46877937
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92262629 eV

  energy without entropy =     -232.85022547  energy(sigma->0) =     -232.88642588


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      0.2419: real time      0.2436
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      5.6591: real time      5.7066
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4599: real time      0.4635
    MIXING:  cpu time      0.0288: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time      6.3950: real time      6.4480

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.2692885E-04  (-0.8373810E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4251513 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035365      0.000000     -2.939613 electrons x Angstroem
 Tr[quadrupol]     -2053.424766

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318616 eV
 added-field ion interaction         24.442809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13723E-02    rms(broyden)= 0.13723E-02
  rms(prec ) = 0.14782E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7019
 11.3596  6.6748  4.3959  3.1985  3.0073  3.0073  2.7040  2.7040  2.5665  2.3179
  2.0547  1.9726  1.9726  1.7972  1.7972  1.6318  1.6318  0.0424  1.4125  1.4125
  0.1390  0.4217  0.4217  0.2618  1.1061  1.1061  1.1860  0.8851  0.8851  0.9424
  0.9424  0.9957  0.4379  0.4958  0.4958  0.6727  0.6727  0.7298  0.7298  0.6532
  0.6532  0.8556  0.7664  0.7664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.05703885
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64049.34659102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86788258
  PAW double counting   =     10750.13140514   -10774.74746371
  entropy T*S    EENTRO =        -0.07232345
  eigenvalues    EBANDS =     -1561.73338085
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92265322 eV

  energy without entropy =     -232.85032977  energy(sigma->0) =     -232.88649150


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      0.2418: real time      0.2436
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      5.9787: real time      6.0356
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4636: real time      0.4670
    MIXING:  cpu time      0.0305: real time      0.0310
    --------------------------------------------
      LOOP:  cpu time      6.7196: real time      6.7823

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6524155E-05  (-0.6853285E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4251514 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035317      0.000000     -2.939474 electrons x Angstroem
 Tr[quadrupol]     -2053.376420

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318585 eV
 added-field ion interaction         24.441658 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10336E-02    rms(broyden)= 0.10336E-02
  rms(prec ) = 0.11490E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6364
  7.6711  6.9773  3.5700  2.7238  2.5011  2.5011  2.5286  2.5286  2.4120  2.0883
  2.0883  1.9783  1.9783  1.7424  1.6657  1.6657  0.0458  1.3628  1.3628  0.1262
  1.2198  1.2198  1.2258  0.3794  0.3794  0.9329  0.9329  1.0051  1.0051  0.8013
  0.8013  0.4647  0.5900  0.5900  0.5686  0.6360  0.7531  0.7531  0.8720  0.8070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.05591750
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64049.20601965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86825298
  PAW double counting   =     10750.12257699   -10774.73855762
  entropy T*S    EENTRO =        -0.07227038
  eigenvalues    EBANDS =     -1561.87333879
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92265974 eV

  energy without entropy =     -232.85038937  energy(sigma->0) =     -232.88652456


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      0.2408: real time      0.2427
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      6.8136: real time      6.8709
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4559: real time      0.4594
    MIXING:  cpu time      0.0275: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time      7.5425: real time      7.6055

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.7477051E-05  (-0.2160470E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4249552 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035137      0.000000     -2.938963 electrons x Angstroem
 Tr[quadrupol]     -2053.305940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318475 eV
 added-field ion interaction         24.437407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31587E-03    rms(broyden)= 0.31586E-03
  rms(prec ) = 0.53623E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6731
  8.8784  6.9155  4.0466  2.7651  2.5464  2.5464  2.5595  2.5595  2.3986  2.0840
  2.0840  1.8993  1.8993  1.7418  1.7418  1.7688  0.0470  1.4312  1.4312  1.4444
  0.1294  1.2036  1.2036  1.2374  0.3903  0.3903  1.1371  0.9265  0.9265  0.9740
  0.7716  0.7716  0.5037  0.5037  0.6015  0.6015  0.7265  0.7265  0.8305  0.6843
  0.5696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.05177789
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64049.06119635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86894350
  PAW double counting   =     10750.03514530   -10774.65067294
  entropy T*S    EENTRO =        -0.07242130
  eigenvalues    EBANDS =     -1562.01500760
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92265227 eV

  energy without entropy =     -232.85023096  energy(sigma->0) =     -232.88644161


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      0.2467: real time      0.2484
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time      5.3042: real time      5.3496
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4508: real time      0.4543
    MIXING:  cpu time      0.0282: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      6.0355: real time      6.0863

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.6463232E-04  (-0.2573585E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250176 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036498      0.000000     -2.942829 electrons x Angstroem
 Tr[quadrupol]     -2053.249022

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319313 eV
 added-field ion interaction         24.469555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27716E-03    rms(broyden)= 0.27716E-03
  rms(prec ) = 0.49030E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7274
 10.2924  6.9157  4.7601  2.8261  2.6500  2.6500  2.4505  2.4505  2.4269  2.4269
  1.7769  1.7769  1.9791  1.9791  1.9068  1.9068  1.5860  1.5860  0.0477  1.4795
  0.1236  1.2712  1.2712  0.3802  0.3802  0.9486  0.9486  1.0512  1.0512  0.8761
  0.8761  0.5757  0.5757  0.5476  0.5476  0.5420  0.7405  0.7405  0.9254  0.8715
  0.7155  0.7155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.08308674
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64048.68120307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86831336
  PAW double counting   =     10750.06954974   -10774.68505834
  entropy T*S    EENTRO =        -0.07238085
  eigenvalues    EBANDS =     -1562.42580370
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92271690 eV

  energy without entropy =     -232.85033605  energy(sigma->0) =     -232.88652647


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      0.2493: real time      0.2510
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      5.0958: real time      5.1384
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4656: real time      0.4692
    MIXING:  cpu time      0.0283: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      5.8438: real time      5.8918

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.5285925E-04  (-0.4949056E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250525 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037569      0.000000     -2.945870 electrons x Angstroem
 Tr[quadrupol]     -2053.169380

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319973 eV
 added-field ion interaction         24.494841 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33901E-03    rms(broyden)= 0.33900E-03
  rms(prec ) = 0.50973E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7708
 11.3120  7.0710  5.0698  2.8441  2.8441  2.5353  2.5353  2.5610  2.5610  2.5109
  2.1270  2.1270  1.9517  1.9517  1.8750  1.8750  1.6395  1.6395  0.0481  0.1258
  1.3286  1.3286  1.1417  1.1417  0.3613  0.3613  0.8448  0.8448  0.9807  0.9807
  1.0784  1.0784  0.9529  0.5903  0.5903  0.4965  0.5529  0.5529  0.7201  0.7201
  0.7372  0.7372  0.8172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.10771243
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64048.31007611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86770028
  PAW double counting   =     10750.00419941   -10774.61971995
  entropy T*S    EENTRO =        -0.07230692
  eigenvalues    EBANDS =     -1562.82105813
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92276976 eV

  energy without entropy =     -232.85046284  energy(sigma->0) =     -232.88661630


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      0.2537: real time      0.2553
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      5.3806: real time      5.4322
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4556: real time      0.4592
    MIXING:  cpu time      0.0293: real time      0.0297
    --------------------------------------------
      LOOP:  cpu time      6.1241: real time      6.1813

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.3542810E-04  (-0.8830489E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250232 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038301      0.000000     -2.947946 electrons x Angstroem
 Tr[quadrupol]     -2053.038640

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.320425 eV
 added-field ion interaction         24.512104 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32420E-03    rms(broyden)= 0.32420E-03
  rms(prec ) = 0.45911E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8131
 12.1889  7.4809  5.0182  3.9846  2.7490  2.5755  2.5755  2.4313  2.4313  2.4063
  2.4063  2.0959  2.0959  1.8516  1.8516  1.8690  1.6948  1.6948  0.0451  0.1230
  1.3986  1.3986  1.2312  1.2312  0.3491  0.3491  0.8778  0.8778  1.1060  1.1060
  0.9534  0.9534  0.4623  0.5846  0.5846  0.5636  0.5636  0.9256  0.7468  0.7468
  0.7816  0.7816  0.8217  0.8138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.12452500
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64047.90896553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86742596
  PAW double counting   =     10749.99237749   -10774.60797646
  entropy T*S    EENTRO =        -0.07230793
  eigenvalues    EBANDS =     -1563.23866293
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92280519 eV

  energy without entropy =     -232.85049726  energy(sigma->0) =     -232.88665122


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      0.2562: real time      0.2581
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time      4.8008: real time      4.8407
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.4632: real time      0.4670
    MIXING:  cpu time      0.0300: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time      5.5558: real time      5.6017

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.2003961E-04  (-0.4225062E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038099      0.000000     -2.947373 electrons x Angstroem
 Tr[quadrupol]     -2052.907559

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.320300 eV
 added-field ion interaction         24.507339 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57949E-03    rms(broyden)= 0.57949E-03
  rms(prec ) = 0.66629E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8927
 12.7029  7.4395  5.0252  4.0191  2.9476  2.5039  2.3691  2.3691  2.2671  2.1822
  2.1822  2.0943  2.0943  1.9970  1.9970  0.0453  1.7017  1.5239  1.5239  1.5442
  0.2032  0.3387  0.3387  1.0889  1.0889  0.5040  0.5040  0.8407  0.8407  1.1377
  1.1377  1.1078  0.9419  0.9419  0.6778  0.6778  0.6120  0.6922  0.6922  0.8122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.11988416
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64047.60326527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86722340
  PAW double counting   =     10749.98995562   -10774.60553593
  entropy T*S    EENTRO =        -0.07225334
  eigenvalues    EBANDS =     -1563.53957301
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92278515 eV

  energy without entropy =     -232.85053181  energy(sigma->0) =     -232.88665848


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      0.2570: real time      0.2587
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      4.7587: real time      4.7986
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4571: real time      0.4606
    MIXING:  cpu time      0.0272: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time      5.5052: real time      5.5506

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.4587878E-04  (-0.4081117E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4249558 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037517      0.000000     -2.945723 electrons x Angstroem
 Tr[quadrupol]     -2052.789411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319941 eV
 added-field ion interaction         24.493614 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21349E-03    rms(broyden)= 0.21349E-03
  rms(prec ) = 0.31570E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9774
 14.4717  7.9613  6.0711  4.0043  3.2679  2.5314  2.5314  2.3233  2.3233  2.1356
  2.1356  2.2536  2.2536  2.0503  2.0503  1.8426  0.0435  1.5719  1.4916  1.4916
  0.2036  1.2037  1.2037  0.3423  0.3423  1.1419  1.1419  0.9533  0.9533  0.9948
  0.9948  0.5088  0.5088  0.8030  0.8030  0.6965  0.6965  0.5930  0.8233  0.6798
  0.6798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.10651742
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64047.40441236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86726562
  PAW double counting   =     10749.99530525   -10774.61084934
  entropy T*S    EENTRO =        -0.07253245
  eigenvalues    EBANDS =     -1563.72481263
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92273927 eV

  energy without entropy =     -232.85020682  energy(sigma->0) =     -232.88647304


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      0.2597: real time      0.2617
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      5.0512: real time      5.0939
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.4624: real time      0.4659
    MIXING:  cpu time      0.0287: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time      5.8075: real time      5.8559

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.5937887E-05  (-0.3712534E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4249598 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037532      0.000000     -2.945765 electrons x Angstroem
 Tr[quadrupol]     -2052.688988

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319951 eV
 added-field ion interaction         24.493969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36043E-03    rms(broyden)= 0.36043E-03
  rms(prec ) = 0.40378E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0706
 17.3152  9.0682  6.1498  4.0737  3.3062  2.6867  2.4993  2.3378  2.3378  2.1686
  2.1686  2.2593  2.2593  2.0065  2.0065  2.0302  0.0436  1.6550  1.5904  1.5020
  1.5020  1.2017  1.2017  0.2015  0.3350  0.3350  1.2035  0.9860  0.9860  0.5226
  0.5226  1.0512  0.5202  0.8146  0.8146  0.6667  0.6667  0.6260  0.7979  0.7979
  0.8735  0.8735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.10686336
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64047.15760949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86724227
  PAW double counting   =     10749.91249240   -10774.52801998
  entropy T*S    EENTRO =        -0.07249033
  eigenvalues    EBANDS =     -1563.97199076
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92273333 eV

  energy without entropy =     -232.85024300  energy(sigma->0) =     -232.88648816


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      0.2559: real time      0.2579
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      4.6269: real time      4.6657
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4599: real time      0.4636
    MIXING:  cpu time      0.0277: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time      5.3756: real time      5.4202

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.3196214E-04  (-0.1481988E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4249907 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037087      0.000000     -2.944502 electrons x Angstroem
 Tr[quadrupol]     -2052.606582

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319676 eV
 added-field ion interaction         24.483465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17392E-03    rms(broyden)= 0.17392E-03
  rms(prec ) = 0.22347E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1324
 19.3970  9.6783  6.2761  4.2671  3.2948  2.9719  2.5536  2.4766  2.1772  2.1772
  2.2523  2.2523  2.1675  2.1675  2.0055  2.0055  1.8127  0.0421  1.5760  1.4946
  1.4946  0.2008  1.2840  1.2840  0.3790  0.3790  1.2100  0.9546  0.9546  0.5091
  0.5091  1.0209  1.0209  0.8265  0.8265  0.5482  0.6644  0.6644  0.6661  0.7316
  0.7316  0.8931  0.8931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.09663358
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64047.03706088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86735830
  PAW double counting   =     10749.97700234   -10774.59253959
  entropy T*S    EENTRO =        -0.07244972
  eigenvalues    EBANDS =     -1564.08242463
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92270137 eV

  energy without entropy =     -232.85025165  energy(sigma->0) =     -232.88647651


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      0.2544: real time      0.2562
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      4.6653: real time      4.7076
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4606: real time      0.4643
    MIXING:  cpu time      0.0299: real time      0.0301
    --------------------------------------------
      LOOP:  cpu time      5.4151: real time      5.4630

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.4904474E-04  (-0.1677975E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4249887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036289      0.000000     -2.942236 electrons x Angstroem
 Tr[quadrupol]     -2052.529374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319184 eV
 added-field ion interaction         24.464621 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17968E-03    rms(broyden)= 0.17968E-03
  rms(prec ) = 0.22869E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1828
 20.8202 10.0441  6.4443  4.4924  3.3737  3.0265  2.5059  2.5059  2.5894  2.5894
  2.2641  2.2641  2.1268  2.1268  2.0043  2.0043  0.0412  1.6179  1.6179  1.6448
  1.4789  1.4789  0.1935  1.2730  1.2730  0.3698  0.3698  0.9865  0.9865  1.1606
  0.5077  0.5077  0.9963  0.9963  0.5565  0.6818  0.6818  0.6185  0.7017  0.7017
  0.8335  0.8335  0.8765  0.8765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.07828142
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.99179923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86784600
  PAW double counting   =     10750.05365330   -10774.66927185
  entropy T*S    EENTRO =        -0.07250606
  eigenvalues    EBANDS =     -1564.10963512
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92265232 eV

  energy without entropy =     -232.85014626  energy(sigma->0) =     -232.88639929


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      0.2561: real time      0.2640
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      4.7273: real time      4.7677
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4619: real time      0.4656
    MIXING:  cpu time      0.0303: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time      5.4804: real time      5.5326

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.2523426E-04  (-0.1816781E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4249848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035816      0.000000     -2.940892 electrons x Angstroem
 Tr[quadrupol]     -2052.479469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318893 eV
 added-field ion interaction         24.453444 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19896E-03    rms(broyden)= 0.19896E-03
  rms(prec ) = 0.24106E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2454
 21.5872  9.9811  5.8351  3.3156  3.3156  2.9865  2.5996  2.4208  2.4208  2.2289
  2.1335  2.1335  2.0870  1.8577  1.8577  0.0442  1.8435  1.6534  1.6534  0.2019
  1.4445  1.4445  1.2674  1.2674  0.4594  0.4594  0.8922  0.8922  1.1130  1.0419
  0.9808  0.9808  0.5336  0.5863  0.5863  0.7244  0.7244  0.6812  0.8497  0.7315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.06739627
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.96241848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86819804
  PAW double counting   =     10750.02957653   -10774.64522374
  entropy T*S    EENTRO =        -0.07249273
  eigenvalues    EBANDS =     -1564.12844222
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92262709 eV

  energy without entropy =     -232.85013436  energy(sigma->0) =     -232.88638072


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      0.2564: real time      0.2582
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time      4.9091: real time      4.9507
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.4522: real time      0.4557
    MIXING:  cpu time      0.0273: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time      5.6498: real time      5.6970

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1159240E-04  (-0.9758736E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4249910 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035909      0.000000     -2.941156 electrons x Angstroem
 Tr[quadrupol]     -2052.445851

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318950 eV
 added-field ion interaction         24.455644 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17195E-03    rms(broyden)= 0.17195E-03
  rms(prec ) = 0.21318E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2877
 22.5712 10.0155  6.8007  3.8197  3.3840  2.6945  2.6945  2.4298  2.4298  0.0445
  2.2688  2.1990  2.1377  2.1377  1.9091  1.9091  1.8856  0.1930  1.6531  1.6531
  1.4785  1.4785  1.3109  1.3109  0.4890  0.4890  1.1762  1.0742  1.0742  0.5325
  0.5806  0.5806  0.6994  0.6994  0.9902  0.9902  0.6690  0.6690  0.8738  0.8738
  0.9230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.06953897
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.89072608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86810546
  PAW double counting   =     10750.03625324   -10774.65184736
  entropy T*S    EENTRO =        -0.07250692
  eigenvalues    EBANDS =     -1564.20223523
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92263868 eV

  energy without entropy =     -232.85013176  energy(sigma->0) =     -232.88638522


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      0.2595: real time      0.2613
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time      4.9074: real time      4.9491
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4559: real time      0.4595
    MIXING:  cpu time      0.0278: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      5.6555: real time      5.7028

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1204228E-04  (-0.6868872E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4249822 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036004      0.000000     -2.941425 electrons x Angstroem
 Tr[quadrupol]     -2052.414082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319009 eV
 added-field ion interaction         24.457881 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16504E-03    rms(broyden)= 0.16504E-03
  rms(prec ) = 0.20262E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3587
 24.4185 10.1937  7.3397  3.9556  3.9556  3.1395  2.6281  2.5237  2.4303  2.4303
  0.0445  2.2156  2.0528  2.0528  2.0840  2.0840  1.7311  1.7311  1.7836  0.1963
  1.4659  1.4659  1.5029  1.2892  1.2892  0.4920  0.4920  0.4673  0.5525  0.5525
  1.0135  1.0135  1.0877  1.0877  0.7191  0.7191  0.6877  0.6877  0.8822  0.8822
  0.8617  0.8617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.07171731
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.83440369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86803193
  PAW double counting   =     10750.03968973   -10774.65524825
  entropy T*S    EENTRO =        -0.07250880
  eigenvalues    EBANDS =     -1564.26070819
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92265072 eV

  energy without entropy =     -232.85014192  energy(sigma->0) =     -232.88639632


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      0.2605: real time      0.2622
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      4.7330: real time      4.7753
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4572: real time      0.4608
    MIXING:  cpu time      0.0280: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      5.4835: real time      5.5315

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.6929913E-05  (-0.4239917E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4249965 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035976      0.000000     -2.941347 electrons x Angstroem
 Tr[quadrupol]     -2052.384149

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318992 eV
 added-field ion interaction         24.457233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13086E-03    rms(broyden)= 0.13086E-03
  rms(prec ) = 0.15972E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3498
 24.3810 10.1659  7.8274  4.0297  4.0297  3.1925  2.6208  2.5644  2.4511  2.4511
  2.1320  2.1320  2.1912  2.0880  2.0880  0.0440  1.9441  1.7700  1.7700  0.1919
  1.5270  1.4448  1.4448  1.3042  1.3042  0.4632  0.5358  0.5358  0.5389  0.5389
  1.0508  1.0508  0.7279  0.7279  0.8493  0.8493  1.0590  1.0590  0.9441  0.9441
  0.7719  0.6514  0.6514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.07108687
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.80964270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86797737
  PAW double counting   =     10750.05492839   -10774.67050090
  entropy T*S    EENTRO =        -0.07248802
  eigenvalues    EBANDS =     -1564.28479789
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92265765 eV

  energy without entropy =     -232.85016964  energy(sigma->0) =     -232.88641365


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      0.2615: real time      0.2632
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      5.0189: real time      5.0615
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4585: real time      0.4621
    MIXING:  cpu time      0.0293: real time      0.0295
    --------------------------------------------
      LOOP:  cpu time      5.7725: real time      5.8206

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.5236041E-05  (-0.1703024E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250074 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035980      0.000000     -2.941357 electrons x Angstroem
 Tr[quadrupol]     -2052.371283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.318994 eV
 added-field ion interaction         24.457313 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89615E-04    rms(broyden)= 0.89615E-04
  rms(prec ) = 0.11400E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3803
 24.6412  9.9335  9.1942  4.3666  4.3666  3.2247  2.6138  2.5809  2.4592  2.4592
  2.1307  2.1307  2.1985  2.1266  2.1266  0.0437  1.8637  1.7219  1.7219  1.7475
  0.2088  1.5830  1.3677  1.3677  0.4718  0.4718  1.2986  1.2986  0.5030  0.5594
  0.5594  1.1016  1.1016  0.7265  0.7265  0.9971  0.9971  1.0341  0.8526  0.8526
  0.6837  0.6837  0.8006  0.8355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.07116486
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.80402531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86791363
  PAW double counting   =     10750.05236441   -10774.66795759
  entropy T*S    EENTRO =        -0.07247690
  eigenvalues    EBANDS =     -1564.29042522
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92266289 eV

  energy without entropy =     -232.85018599  energy(sigma->0) =     -232.88642444


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      0.2607: real time      0.2630
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      4.7037: real time      4.7494
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.4562: real time      0.4602
    MIXING:  cpu time      0.0300: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time      5.4560: real time      5.5083

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1375300E-04  (-0.2169749E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4249920 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036083      0.000000     -2.941650 electrons x Angstroem
 Tr[quadrupol]     -2052.351033

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319057 eV
 added-field ion interaction         24.459753 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13420E-03    rms(broyden)= 0.13420E-03
  rms(prec ) = 0.16451E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6908
 28.6056 11.9235  9.4944  4.8215  4.8215  3.0800  2.6201  2.6201  2.5173  2.3925
  2.3925  2.1578  2.1578  2.0462  2.0462  0.0389  1.6973  1.6973  0.1686  1.7008
  1.4948  1.4948  1.4532  1.1624  1.1624  0.5482  0.5482  0.4962  1.1436  0.9824
  0.9824  0.8856  0.8856  0.6063  0.7372  0.7372  0.6637  0.8077  0.9583  0.8802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.07354054
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.79305175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86786246
  PAW double counting   =     10750.03785045   -10774.65344026
  entropy T*S    EENTRO =        -0.07251037
  eigenvalues    EBANDS =     -1564.30370694
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92267664 eV

  energy without entropy =     -232.85016627  energy(sigma->0) =     -232.88642146


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      0.2631: real time      0.2649
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      4.7103: real time      4.7515
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4546: real time      0.4581
    MIXING:  cpu time      0.0273: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time      5.4597: real time      5.5063

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1646019E-04  (-0.1260443E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4249955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036270      0.000000     -2.942182 electrons x Angstroem
 Tr[quadrupol]     -2052.332649

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319173 eV
 added-field ion interaction         24.464170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11716E-03    rms(broyden)= 0.11716E-03
  rms(prec ) = 0.14222E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6858
 28.6810 12.2576  9.6898  5.6794  4.3672  2.9054  2.9054  2.6238  2.4739  2.3744
  2.3744  0.0388  2.2676  2.1193  2.1193  1.8733  1.8733  1.7455  1.7455  0.1925
  1.5298  1.5298  1.4975  1.2566  1.2098  1.2098  0.4809  0.4809  0.8986  0.8986
  0.9962  0.9962  0.5982  0.6504  0.6504  0.7649  0.7649  0.8182  0.8182  0.8614
  0.9005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.07784277
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.76853134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86780323
  PAW double counting   =     10750.02055458   -10774.63614423
  entropy T*S    EENTRO =        -0.07250383
  eigenvalues    EBANDS =     -1564.33249351
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92269310 eV

  energy without entropy =     -232.85018928  energy(sigma->0) =     -232.88644119


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      0.2618: real time      0.2638
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      4.7572: real time      4.8001
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.4649: real time      0.4686
    MIXING:  cpu time      0.0276: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time      5.5168: real time      5.5656

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.8183582E-05  (-0.9382407E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4249973 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036368      0.000000     -2.942459 electrons x Angstroem
 Tr[quadrupol]     -2052.327220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319233 eV
 added-field ion interaction         24.466476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11257E-03    rms(broyden)= 0.11257E-03
  rms(prec ) = 0.13684E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7808
 29.6721 14.6541  9.6790  6.7667  4.3075  3.5860  2.8919  2.6204  2.4730  2.4044
  2.4044  2.1745  2.1745  2.0653  1.9120  1.9120  0.0438  1.7329  1.7329  0.1926
  1.6623  1.5219  1.5219  1.5126  1.2010  1.2010  1.1937  0.4789  0.4789  0.9023
  0.9023  1.0131  1.0131  0.6321  0.6321  0.6256  0.9348  0.7889  0.7889  0.8030
  0.7932  0.7932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.08008825
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.77251600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86782936
  PAW double counting   =     10750.02450479   -10774.64010007
  entropy T*S    EENTRO =        -0.07249758
  eigenvalues    EBANDS =     -1564.33078927
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92270129 eV

  energy without entropy =     -232.85020371  energy(sigma->0) =     -232.88645250


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      0.2603: real time      0.2623
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time      4.4770: real time      4.5206
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4538: real time      0.4577
    MIXING:  cpu time      0.0285: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time      5.2244: real time      5.2740

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1312365E-04  (-0.4597016E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250074 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036544      0.000000     -2.942959 electrons x Angstroem
 Tr[quadrupol]     -2052.315930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319341 eV
 added-field ion interaction         24.470634 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65242E-04    rms(broyden)= 0.65242E-04
  rms(prec ) = 0.81047E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9639
 36.1877 16.7384  9.6735  7.0674  3.9898  3.9898  2.9664  2.6191  2.3291  2.3291
  2.4646  2.3971  2.3971  0.0519  2.1212  1.9715  1.9715  1.9516  0.1816  1.6115
  1.6115  1.5202  1.5202  1.5222  1.2386  1.1979  1.1979  0.8765  0.8765  0.4792
  0.4792  1.1553  0.9870  0.9870  0.6305  0.6305  0.6165  0.7871  0.7871  0.7964
  0.7964  0.8222  0.9234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.08413788
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.76448175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86777407
  PAW double counting   =     10750.02615109   -10774.64174211
  entropy T*S    EENTRO =        -0.07247743
  eigenvalues    EBANDS =     -1564.34285538
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92271441 eV

  energy without entropy =     -232.85023698  energy(sigma->0) =     -232.88647570


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      0.2587: real time      0.2605
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      4.5889: real time      4.6276
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.4736: real time      0.4775
    MIXING:  cpu time      0.0301: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time      5.3574: real time      5.4021

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1293448E-04  (-0.2200744E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250065 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036738      0.000000     -2.943510 electrons x Angstroem
 Tr[quadrupol]     -2052.310234

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319461 eV
 added-field ion interaction         24.475220 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55167E-04    rms(broyden)= 0.55167E-04
  rms(prec ) = 0.69076E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0349
 39.0978 17.8407  9.8733  7.0817  4.0846  4.0846  3.1179  2.6329  2.3297  2.3297
  2.4583  2.4049  2.4049  0.0704  1.9877  1.9877  2.1477  2.0743  0.1977  1.6267
  1.6267  1.4957  1.4957  1.5116  1.5116  0.4727  0.4727  1.2395  1.2395  1.1757
  0.9129  0.9129  0.9830  0.9830  0.5472  0.6458  0.6458  0.7672  0.7672  0.8114
  0.8114  0.8236  0.9287  0.9225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.08860423
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.75286786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86773704
  PAW double counting   =     10750.02754735   -10774.64312402
  entropy T*S    EENTRO =        -0.07247177
  eigenvalues    EBANDS =     -1564.35893154
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92272734 eV

  energy without entropy =     -232.85025558  energy(sigma->0) =     -232.88649146


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      0.2561: real time      0.2579
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time      4.7071: real time      4.7529
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.4695: real time      0.4732
    MIXING:  cpu time      0.0302: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time      5.4682: real time      5.5198

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.1527395E-04  (-0.3866877E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250050 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036975      0.000000     -2.944183 electrons x Angstroem
 Tr[quadrupol]     -2052.304382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319607 eV
 added-field ion interaction         24.480809 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47450E-04    rms(broyden)= 0.47450E-04
  rms(prec ) = 0.59225E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1445
 36.7709 18.3361  9.8942  6.7245  3.9136  3.9136  2.7550  2.7550  2.4368  2.2597
  2.2597  2.2288  2.2288  1.9953  1.9953  2.0135  0.0920  0.1448  1.6364  1.6364
  1.5577  1.5577  1.4232  1.4232  1.2868  1.2868  0.4676  0.5863  0.5863  0.9132
  0.9132  0.9821  0.9821  0.7131  0.7899  0.7899  0.7839  0.9147  0.9147  0.9157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.09404759
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.73699437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86767306
  PAW double counting   =     10750.03181076   -10774.64737584
  entropy T*S    EENTRO =        -0.07247077
  eigenvalues    EBANDS =     -1564.38021228
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92274262 eV

  energy without entropy =     -232.85027185  energy(sigma->0) =     -232.88650723


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      0.2508: real time      0.2526
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      4.7468: real time      4.7866
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4536: real time      0.4574
    MIXING:  cpu time      0.0270: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time      5.4836: real time      5.5292

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1361717E-04  (-0.4086581E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037189      0.000000     -2.944791 electrons x Angstroem
 Tr[quadrupol]     -2052.298514

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319739 eV
 added-field ion interaction         24.485869 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23078E-04    rms(broyden)= 0.23078E-04
  rms(prec ) = 0.29122E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1540
 37.6039 19.0144 10.1553  6.7267  4.0541  4.0541  2.8829  2.4662  2.4662  2.2670
  2.2670  2.3272  2.2286  2.2286  0.0967  0.1502  1.7191  1.7191  2.0158  1.9014
  1.6514  1.6514  0.5774  0.5774  0.4621  1.4384  1.4384  1.3016  1.3016  0.8852
  0.8852  1.1080  1.0045  1.0045  0.6737  0.8319  0.8319  0.7723  0.7723  0.8912
  0.9080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.09897540
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.72348356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86760685
  PAW double counting   =     10750.03306325   -10774.64862782
  entropy T*S    EENTRO =        -0.07245541
  eigenvalues    EBANDS =     -1564.39861417
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92275624 eV

  energy without entropy =     -232.85030082  energy(sigma->0) =     -232.88652853


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      0.2512: real time      0.2531
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      4.4110: real time      4.4476
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4589: real time      0.4629
    MIXING:  cpu time      0.0272: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time      5.1531: real time      5.1959

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.9359443E-05  (-0.1906775E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250133 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037338      0.000000     -2.945214 electrons x Angstroem
 Tr[quadrupol]     -2052.295378

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319831 eV
 added-field ion interaction         24.489388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12082E-04    rms(broyden)= 0.12082E-04
  rms(prec ) = 0.16515E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2129
 40.8128 18.9992 10.2582  6.7134  4.4171  3.9194  2.9097  2.4259  2.4259  2.4807
  2.4807  2.2992  2.2992  2.3142  1.8784  1.8784  1.9493  1.9493  0.1068  0.1435
  1.6539  1.6539  1.4137  1.4137  1.3428  1.3428  0.4576  1.2881  0.6593  0.6593
  0.6283  0.7598  0.7598  0.9204  0.9204  1.0495  1.0495  0.7610  0.7610  0.9187
  0.9187  0.9489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.10240275
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.71282955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86756252
  PAW double counting   =     10750.02958939   -10774.64515831
  entropy T*S    EENTRO =        -0.07244967
  eigenvalues    EBANDS =     -1564.41266195
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92276559 eV

  energy without entropy =     -232.85031592  energy(sigma->0) =     -232.88654076


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      0.2527: real time      0.2544
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time      4.6030: real time      4.6422
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4597: real time      0.4634
    MIXING:  cpu time      0.0284: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time      5.3495: real time      5.3944

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.8423434E-05  (-0.1671480E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250147 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037473      0.000000     -2.945595 electrons x Angstroem
 Tr[quadrupol]     -2052.292758

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319914 eV
 added-field ion interaction         24.492555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88623E-05    rms(broyden)= 0.88621E-05
  rms(prec ) = 0.12434E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2082
 40.9085 19.2084 10.4488  6.7338  5.0294  3.7354  3.2170  2.6738  2.6738  2.4728
  2.4728  2.3457  2.3457  2.2873  0.1038  0.1494  2.0470  1.8568  1.8568  1.9159
  1.7027  1.7027  0.4332  1.4846  1.4846  1.3962  1.3331  1.3331  0.6049  0.6049
  0.6502  0.7934  0.7934  0.9226  0.9226  1.1464  1.0072  1.0072  0.7674  0.7674
  0.7811  0.9154  0.9154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.10548702
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.69978588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86750969
  PAW double counting   =     10750.02344498   -10774.63901503
  entropy T*S    EENTRO =        -0.07244462
  eigenvalues    EBANDS =     -1564.42874939
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92277402 eV

  energy without entropy =     -232.85032940  energy(sigma->0) =     -232.88655171


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      0.2556: real time      0.2575
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time      4.5559: real time      4.5941
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4572: real time      0.4612
    MIXING:  cpu time      0.0290: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time      5.3025: real time      5.3468

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.5016263E-05  (-0.1001861E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250155 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037552      0.000000     -2.945821 electrons x Angstroem
 Tr[quadrupol]     -2052.291225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319963 eV
 added-field ion interaction         24.494432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10992E-04    rms(broyden)= 0.10992E-04
  rms(prec ) = 0.14321E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2031
 40.9189 19.3364 10.4555  7.4889  5.0790  3.6256  3.6256  2.9371  2.6416  2.4736
  2.4736  2.3471  2.3471  2.2944  2.0750  1.8390  1.8390  1.8463  1.8463  0.1160
  0.1624  1.7649  1.5943  1.3678  1.3678  1.4231  1.3873  0.4493  0.5791  0.5791
  1.1904  1.0769  1.0769  0.9337  0.9337  0.8038  0.8038  0.6594  0.7647  0.7647
  0.7821  0.9196  0.9737  0.9737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.10731471
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.69399961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86747456
  PAW double counting   =     10750.02102814   -10774.63659908
  entropy T*S    EENTRO =        -0.07244250
  eigenvalues    EBANDS =     -1564.43633447
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92277903 eV

  energy without entropy =     -232.85033653  energy(sigma->0) =     -232.88655778


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      0.2540: real time      0.2558
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      4.5349: real time      4.5728
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4568: real time      0.4604
    MIXING:  cpu time      0.0300: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time      5.2809: real time      5.3244

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.2578177E-05  (-0.1090421E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250155 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037590      0.000000     -2.945929 electrons x Angstroem
 Tr[quadrupol]     -2052.290225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319986 eV
 added-field ion interaction         24.495332 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98637E-05    rms(broyden)= 0.98637E-05
  rms(prec ) = 0.12481E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2371
 35.3508 18.9808 10.6925  7.3654  5.1724  4.0637  3.1019  2.7142  2.7142  0.1190
  0.1291  2.2770  2.2651  2.2651  2.1646  2.1646  2.1182  1.7853  1.7853  1.6913
  1.6913  1.4620  1.4620  1.4502  1.4502  1.4492  0.4580  0.7368  0.7368  0.6332
  0.6566  0.7559  0.7559  1.1921  0.8140  0.8944  0.9697  0.9697  1.0128  1.0128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.10819135
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.69023600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86744584
  PAW double counting   =     10750.02014570   -10774.63571605
  entropy T*S    EENTRO =        -0.07244330
  eigenvalues    EBANDS =     -1564.44094838
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92278161 eV

  energy without entropy =     -232.85033831  energy(sigma->0) =     -232.88655996


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      0.2551: real time      0.2569
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time      4.5955: real time      4.6355
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4585: real time      0.4620
    MIXING:  cpu time      0.0270: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time      5.3416: real time      5.3869

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1313179E-05  (-0.4624701E-09)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250142 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037610      0.000000     -2.945986 electrons x Angstroem
 Tr[quadrupol]     -2052.289682

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.319999 eV
 added-field ion interaction         24.495801 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62237E-05    rms(broyden)= 0.62237E-05
  rms(prec ) = 0.76416E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.3215
 38.4140 19.0856 11.2573  7.6732  6.0345  4.2265  3.0334  2.8480  2.8480  0.1107
  0.1259  2.2330  2.2330  2.2774  2.2774  2.2589  2.0755  1.9160  1.6342  1.6342
  1.7355  1.4793  1.4793  1.5544  1.5544  1.2252  1.2252  1.2956  1.1839  0.4561
  0.7681  0.7681  0.5642  0.9494  0.9494  0.9247  0.9247  0.6620  0.7332  0.7332
  0.8177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.10864740
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.68897388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86743734
  PAW double counting   =     10750.01975452   -10774.63532450
  entropy T*S    EENTRO =        -0.07244625
  eigenvalues    EBANDS =     -1564.44265679
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92278293 eV

  energy without entropy =     -232.85033668  energy(sigma->0) =     -232.88655980


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      0.2604: real time      0.2630
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time      4.5077: real time      4.5457
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.7733: real time      4.8139

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.7325725E-06  (-0.3266062E-09)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4250142 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037620      0.000000     -2.946015 electrons x Angstroem
 Tr[quadrupol]     -2052.289015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.320005 eV
 added-field ion interaction         24.496046 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.10888599
  Ewald energy   TEWEN  =     59841.64059103
  -Hartree energ DENC   =    -64046.68859838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86743582
  PAW double counting   =     10750.01975179   -10774.63532125
  entropy T*S    EENTRO =        -0.07244709
  eigenvalues    EBANDS =     -1564.44326975
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.92278366 eV

  energy without entropy =     -232.85033657  energy(sigma->0) =     -232.88656011


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




 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 -62.2487       2 -60.9675       3 -57.6097       4 -58.3510       5 -58.7727
       6 -59.6713       7 -63.2216       8 -64.0046       9 -61.8876      10 -63.5397
      11 -57.3521      12 -57.2174      13 -43.5789      14 -46.6286      15 -45.7633
      16 -42.2543      17 -46.9751      18 -48.0854      19 -43.1665      20 -48.4059
      21 -41.5518      22 -47.8231      23 -44.4838      24 -41.8726      25 -77.0758
      26 -75.3783      27 -71.9192      28 -75.7580      29 -77.5300      30 -73.2696
      31 -70.7841      32 -72.3478      33 -70.8947      34 -71.1777      35 -74.4523
      36 -76.7242
 
 
 
 E-fermi :  -5.5293     XC(G=0):  -1.5389     alpha+bet : -0.6398

 Fermi energy:        -5.5293442500

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6925      2.00000
      2     -26.1919      2.00000
      3     -25.8364      2.00000
      4     -24.8487      2.00000
      5     -24.4801      2.00000
      6     -23.5352      2.00000
      7     -22.4032      2.00000
      8     -21.4817      2.00000
      9     -21.0310      2.00000
     10     -20.2699      2.00000
     11     -19.9638      2.00000
     12     -19.8486      2.00000
     13     -18.5654      2.00000
     14     -18.1939      2.00000
     15     -17.9133      2.00000
     16     -17.0334      2.00000
     17     -16.7138      2.00000
     18     -15.8207      2.00000
     19     -14.9602      2.00000
     20     -14.0934      2.00000
     21     -13.6957      2.00000
     22     -12.7660      2.00000
     23     -12.7047      2.00000
     24     -12.6895      2.00000
     25     -12.4823      2.00000
     26     -12.3756      2.00000
     27     -12.1628      2.00000
     28     -12.1403      2.00000
     29     -12.0087      2.00000
     30     -11.8320      2.00000
     31     -11.7778      2.00000
     32     -11.7768      2.00000
     33     -11.4583      2.00000
     34     -10.7834      2.00000
     35     -10.7746      2.00000
     36     -10.4797      2.00000
     37     -10.4086      2.00000
     38     -10.4066      2.00000
     39     -10.1153      2.00000
     40      -9.4650      2.00000
     41      -9.4437      2.00000
     42      -9.3341      2.00000
     43      -8.3763      2.00000
     44      -8.3646      2.00000
     45      -8.1689      2.00000
     46      -7.4521      2.00000
     47      -7.4258      2.00000
     48      -7.3080      2.00000
     49      -7.0247      2.00000
     50      -6.9775      2.00000
     51      -6.8707      2.00000
     52      -6.3110      2.00000
     53      -6.2061      2.00000
     54      -6.1130      2.00000
     55      -5.7944      1.99982
     56      -5.7310      1.99566
     57      -5.7041      1.98652
     58      -5.6886      1.97573
     59      -5.6662      1.94701
     60      -5.6160      1.77937
     61      -5.5405      1.12498
     62      -5.3621      0.01801
     63      -4.8660      0.00000
     64      -4.5982      0.00000
     65      -4.4856      0.00000
     66      -4.3140      0.00000
     67      -4.2040      0.00000
     68      -4.0995      0.00000
     69      -4.0798      0.00000
     70      -3.9861      0.00000
     71      -3.7248      0.00000
     72      -3.5817      0.00000
     73      -3.4523      0.00000
     74      -3.3675      0.00000
     75      -3.2804      0.00000
     76      -3.1392      0.00000
     77      -3.0868      0.00000
     78      -2.9449      0.00000
     79      -2.8638      0.00000
     80      -2.7787      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6925      2.00000
      2     -26.1919      2.00000
      3     -25.8364      2.00000
      4     -24.8487      2.00000
      5     -24.4801      2.00000
      6     -23.5352      2.00000
      7     -22.4032      2.00000
      8     -21.4817      2.00000
      9     -21.0310      2.00000
     10     -20.2699      2.00000
     11     -19.9638      2.00000
     12     -19.8486      2.00000
     13     -18.5654      2.00000
     14     -18.1939      2.00000
     15     -17.9133      2.00000
     16     -17.0334      2.00000
     17     -16.7138      2.00000
     18     -15.8207      2.00000
     19     -14.9602      2.00000
     20     -14.0934      2.00000
     21     -13.6957      2.00000
     22     -12.7660      2.00000
     23     -12.7046      2.00000
     24     -12.6895      2.00000
     25     -12.4824      2.00000
     26     -12.3757      2.00000
     27     -12.1628      2.00000
     28     -12.1404      2.00000
     29     -12.0087      2.00000
     30     -11.8321      2.00000
     31     -11.7776      2.00000
     32     -11.7767      2.00000
     33     -11.4584      2.00000
     34     -10.7834      2.00000
     35     -10.7746      2.00000
     36     -10.4794      2.00000
     37     -10.4086      2.00000
     38     -10.4068      2.00000
     39     -10.1153      2.00000
     40      -9.4650      2.00000
     41      -9.4437      2.00000
     42      -9.3341      2.00000
     43      -8.3763      2.00000
     44      -8.3646      2.00000
     45      -8.1689      2.00000
     46      -7.4521      2.00000
     47      -7.4258      2.00000
     48      -7.3080      2.00000
     49      -7.0248      2.00000
     50      -6.9775      2.00000
     51      -6.8707      2.00000
     52      -6.3109      2.00000
     53      -6.2062      2.00000
     54      -6.1129      2.00000
     55      -5.7945      1.99982
     56      -5.7311      1.99568
     57      -5.7040      1.98647
     58      -5.6886      1.97573
     59      -5.6662      1.94700
     60      -5.6160      1.77962
     61      -5.5329      1.03996
     62      -5.3545      0.01339
     63      -4.9274      0.00000
     64      -4.5982      0.00000
     65      -4.4345      0.00000
     66      -4.3179      0.00000
     67      -4.1964      0.00000
     68      -4.0996      0.00000
     69      -4.0732      0.00000
     70      -3.9133      0.00000
     71      -3.7247      0.00000
     72      -3.6980      0.00000
     73      -3.5181      0.00000
     74      -3.4092      0.00000
     75      -3.2777      0.00000
     76      -3.1304      0.00000
     77      -3.0062      0.00000
     78      -2.8944      0.00000
     79      -2.8504      0.00000
     80      -2.7787      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6925      2.00000
      2     -26.1919      2.00000
      3     -25.8364      2.00000
      4     -24.8487      2.00000
      5     -24.4801      2.00000
      6     -23.5352      2.00000
      7     -22.4032      2.00000
      8     -21.4817      2.00000
      9     -21.0310      2.00000
     10     -20.2699      2.00000
     11     -19.9638      2.00000
     12     -19.8486      2.00000
     13     -18.5654      2.00000
     14     -18.1939      2.00000
     15     -17.9133      2.00000
     16     -17.0334      2.00000
     17     -16.7138      2.00000
     18     -15.8207      2.00000
     19     -14.9602      2.00000
     20     -14.0934      2.00000
     21     -13.6957      2.00000
     22     -12.7661      2.00000
     23     -12.7044      2.00000
     24     -12.6895      2.00000
     25     -12.4824      2.00000
     26     -12.3758      2.00000
     27     -12.1630      2.00000
     28     -12.1405      2.00000
     29     -12.0087      2.00000
     30     -11.8322      2.00000
     31     -11.7773      2.00000
     32     -11.7766      2.00000
     33     -11.4585      2.00000
     34     -10.7834      2.00000
     35     -10.7746      2.00000
     36     -10.4789      2.00000
     37     -10.4086      2.00000
     38     -10.4073      2.00000
     39     -10.1153      2.00000
     40      -9.4650      2.00000
     41      -9.4437      2.00000
     42      -9.3341      2.00000
     43      -8.3764      2.00000
     44      -8.3647      2.00000
     45      -8.1689      2.00000
     46      -7.4521      2.00000
     47      -7.4257      2.00000
     48      -7.3080      2.00000
     49      -7.0248      2.00000
     50      -6.9774      2.00000
     51      -6.8708      2.00000
     52      -6.3109      2.00000
     53      -6.2062      2.00000
     54      -6.1128      2.00000
     55      -5.7946      1.99982
     56      -5.7313      1.99571
     57      -5.7038      1.98638
     58      -5.6886      1.97573
     59      -5.6661      1.94697
     60      -5.6161      1.78006
     61      -5.5203      0.89797
     62      -5.3377      0.00674
     63      -5.0126      0.00000
     64      -4.5981      0.00000
     65      -4.3798      0.00000
     66      -4.3024      0.00000
     67      -4.1962      0.00000
     68      -4.0998      0.00000
     69      -4.0018      0.00000
     70      -3.8995      0.00000
     71      -3.7801      0.00000
     72      -3.7246      0.00000
     73      -3.6259      0.00000
     74      -3.4121      0.00000
     75      -3.2812      0.00000
     76      -3.1354      0.00000
     77      -3.0190      0.00000
     78      -2.9475      0.00000
     79      -2.7945      0.00000
     80      -2.7786      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6903      2.00000
      2     -26.1899      2.00000
      3     -25.8348      2.00000
      4     -24.8472      2.00000
      5     -24.4787      2.00000
      6     -23.5338      2.00000
      7     -22.4014      2.00000
      8     -21.4800      2.00000
      9     -21.0294      2.00000
     10     -20.2679      2.00000
     11     -19.9639      2.00000
     12     -19.8477      2.00000
     13     -18.5605      2.00000
     14     -18.1890      2.00000
     15     -17.9099      2.00000
     16     -17.0299      2.00000
     17     -16.7117      2.00000
     18     -15.8185      2.00000
     19     -14.9603      2.00000
     20     -14.0941      2.00000
     21     -13.6969      2.00000
     22     -12.7679      2.00000
     23     -12.7343      2.00000
     24     -12.7238      2.00000
     25     -12.4863      2.00000
     26     -12.3785      2.00000
     27     -12.1898      2.00000
     28     -12.1539      2.00000
     29     -12.0090      2.00000
     30     -11.8341      2.00000
     31     -11.7992      2.00000
     32     -11.7882      2.00000
     33     -11.4589      2.00000
     34     -10.8009      2.00000
     35     -10.7838      2.00000
     36     -10.4813      2.00000
     37     -10.4246      2.00000
     38     -10.4150      2.00000
     39     -10.1181      2.00000
     40      -9.4708      2.00000
     41      -9.4583      2.00000
     42      -9.3393      2.00000
     43      -8.3974      2.00000
     44      -8.3795      2.00000
     45      -8.1779      2.00000
     46      -7.4677      2.00000
     47      -7.4438      2.00000
     48      -7.3155      2.00000
     49      -7.0522      2.00000
     50      -6.9882      2.00000
     51      -6.8674      2.00000
     52      -6.3313      2.00000
     53      -6.2053      2.00000
     54      -6.1184      2.00000
     55      -5.7983      1.99986
     56      -5.7311      1.99568
     57      -5.7020      1.98537
     58      -5.6941      1.98017
     59      -5.6551      1.92464
     60      -5.6194      1.79729
     61      -5.4330      0.17300
     62      -5.2358      0.00003
     63      -4.8533      0.00000
     64      -4.6721      0.00000
     65      -4.4334      0.00000
     66      -4.3166      0.00000
     67      -4.0563      0.00000
     68      -4.0026      0.00000
     69      -3.9704      0.00000
     70      -3.7388      0.00000
     71      -3.6840      0.00000
     72      -3.3058      0.00000
     73      -3.1913      0.00000
     74      -3.1624      0.00000
     75      -3.1025      0.00000
     76      -3.0316      0.00000
     77      -2.8992      0.00000
     78      -2.8397      0.00000
     79      -2.7743      0.00000
     80      -2.6779      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6903      2.00000
      2     -26.1899      2.00000
      3     -25.8348      2.00000
      4     -24.8472      2.00000
      5     -24.4787      2.00000
      6     -23.5338      2.00000
      7     -22.4014      2.00000
      8     -21.4800      2.00000
      9     -21.0294      2.00000
     10     -20.2679      2.00000
     11     -19.9639      2.00000
     12     -19.8477      2.00000
     13     -18.5605      2.00000
     14     -18.1890      2.00000
     15     -17.9099      2.00000
     16     -17.0299      2.00000
     17     -16.7117      2.00000
     18     -15.8185      2.00000
     19     -14.9603      2.00000
     20     -14.0940      2.00000
     21     -13.6969      2.00000
     22     -12.7680      2.00000
     23     -12.7344      2.00000
     24     -12.7234      2.00000
     25     -12.4863      2.00000
     26     -12.3786      2.00000
     27     -12.1897      2.00000
     28     -12.1537      2.00000
     29     -12.0090      2.00000
     30     -11.8342      2.00000
     31     -11.7992      2.00000
     32     -11.7884      2.00000
     33     -11.4589      2.00000
     34     -10.8007      2.00000
     35     -10.7837      2.00000
     36     -10.4810      2.00000
     37     -10.4251      2.00000
     38     -10.4151      2.00000
     39     -10.1181      2.00000
     40      -9.4708      2.00000
     41      -9.4583      2.00000
     42      -9.3393      2.00000
     43      -8.3974      2.00000
     44      -8.3796      2.00000
     45      -8.1778      2.00000
     46      -7.4677      2.00000
     47      -7.4436      2.00000
     48      -7.3155      2.00000
     49      -7.0521      2.00000
     50      -6.9883      2.00000
     51      -6.8675      2.00000
     52      -6.3312      2.00000
     53      -6.2052      2.00000
     54      -6.1183      2.00000
     55      -5.7992      1.99986
     56      -5.7312      1.99569
     57      -5.7020      1.98538
     58      -5.6939      1.98008
     59      -5.6546      1.92339
     60      -5.6193      1.79677
     61      -5.4241      0.13682
     62      -5.2374      0.00004
     63      -4.8760      0.00000
     64      -4.6830      0.00000
     65      -4.4136      0.00000
     66      -4.3061      0.00000
     67      -4.0885      0.00000
     68      -3.9936      0.00000
     69      -3.9464      0.00000
     70      -3.7173      0.00000
     71      -3.6203      0.00000
     72      -3.4274      0.00000
     73      -3.2747      0.00000
     74      -3.1583      0.00000
     75      -3.1285      0.00000
     76      -3.0188      0.00000
     77      -2.9119      0.00000
     78      -2.8130      0.00000
     79      -2.6945      0.00000
     80      -2.6209      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6903      2.00000
      2     -26.1899      2.00000
      3     -25.8348      2.00000
      4     -24.8472      2.00000
      5     -24.4787      2.00000
      6     -23.5338      2.00000
      7     -22.4014      2.00000
      8     -21.4800      2.00000
      9     -21.0294      2.00000
     10     -20.2679      2.00000
     11     -19.9639      2.00000
     12     -19.8477      2.00000
     13     -18.5605      2.00000
     14     -18.1890      2.00000
     15     -17.9099      2.00000
     16     -17.0299      2.00000
     17     -16.7117      2.00000
     18     -15.8185      2.00000
     19     -14.9603      2.00000
     20     -14.0940      2.00000
     21     -13.6969      2.00000
     22     -12.7682      2.00000
     23     -12.7346      2.00000
     24     -12.7229      2.00000
     25     -12.4863      2.00000
     26     -12.3787      2.00000
     27     -12.1896      2.00000
     28     -12.1532      2.00000
     29     -12.0091      2.00000
     30     -11.8344      2.00000
     31     -11.7991      2.00000
     32     -11.7886      2.00000
     33     -11.4590      2.00000
     34     -10.8004      2.00000
     35     -10.7836      2.00000
     36     -10.4805      2.00000
     37     -10.4258      2.00000
     38     -10.4153      2.00000
     39     -10.1181      2.00000
     40      -9.4707      2.00000
     41      -9.4581      2.00000
     42      -9.3393      2.00000
     43      -8.3976      2.00000
     44      -8.3796      2.00000
     45      -8.1778      2.00000
     46      -7.4676      2.00000
     47      -7.4434      2.00000
     48      -7.3157      2.00000
     49      -7.0519      2.00000
     50      -6.9886      2.00000
     51      -6.8677      2.00000
     52      -6.3311      2.00000
     53      -6.2051      2.00000
     54      -6.1180      2.00000
     55      -5.8006      1.99987
     56      -5.7313      1.99571
     57      -5.7020      1.98539
     58      -5.6938      1.97995
     59      -5.6537      1.92137
     60      -5.6191      1.79592
     61      -5.4082      0.08663
     62      -5.2410      0.00005
     63      -4.9142      0.00000
     64      -4.6904      0.00000
     65      -4.3952      0.00000
     66      -4.2882      0.00000
     67      -4.1233      0.00000
     68      -3.9890      0.00000
     69      -3.8725      0.00000
     70      -3.6932      0.00000
     71      -3.5931      0.00000
     72      -3.4966      0.00000
     73      -3.3650      0.00000
     74      -3.2683      0.00000
     75      -3.0570      0.00000
     76      -3.0102      0.00000
     77      -2.9026      0.00000
     78      -2.8096      0.00000
     79      -2.7801      0.00000
     80      -2.6452      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6866      2.00000
      2     -26.1868      2.00000
      3     -25.8322      2.00000
      4     -24.8447      2.00000
      5     -24.4763      2.00000
      6     -23.5315      2.00000
      7     -22.3986      2.00000
      8     -21.4771      2.00000
      9     -21.0268      2.00000
     10     -20.2647      2.00000
     11     -19.9642      2.00000
     12     -19.8462      2.00000
     13     -18.5524      2.00000
     14     -18.1811      2.00000
     15     -17.9045      2.00000
     16     -17.0242      2.00000
     17     -16.7085      2.00000
     18     -15.8148      2.00000
     19     -14.9609      2.00000
     20     -14.0949      2.00000
     21     -13.6991      2.00000
     22     -12.7890      2.00000
     23     -12.7771      2.00000
     24     -12.7617      2.00000
     25     -12.4921      2.00000
     26     -12.3866      2.00000
     27     -12.2288      2.00000
     28     -12.1787      2.00000
     29     -12.0097      2.00000
     30     -11.8393      2.00000
     31     -11.8334      2.00000
     32     -11.8031      2.00000
     33     -11.4603      2.00000
     34     -10.8189      2.00000
     35     -10.8090      2.00000
     36     -10.4839      2.00000
     37     -10.4542      2.00000
     38     -10.4256      2.00000
     39     -10.1228      2.00000
     40      -9.4852      2.00000
     41      -9.4771      2.00000
     42      -9.3480      2.00000
     43      -8.4325      2.00000
     44      -8.4013      2.00000
     45      -8.1936      2.00000
     46      -7.4892      2.00000
     47      -7.4762      2.00000
     48      -7.3282      2.00000
     49      -7.0981      2.00000
     50      -7.0014      2.00000
     51      -6.8632      2.00000
     52      -6.3573      2.00000
     53      -6.2097      2.00000
     54      -6.1238      2.00000
     55      -5.8061      1.99991
     56      -5.7245      1.99422
     57      -5.7117      1.99007
     58      -5.6920      1.97853
     59      -5.6453      1.89891
     60      -5.6240      1.81928
     61      -5.4346      0.18035
     62      -5.0000      0.00000
     63      -4.8174      0.00000
     64      -4.4692      0.00000
     65      -4.3764      0.00000
     66      -4.2164      0.00000
     67      -3.9970      0.00000
     68      -3.5620      0.00000
     69      -3.4793      0.00000
     70      -3.3563      0.00000
     71      -3.2287      0.00000
     72      -3.0429      0.00000
     73      -2.9350      0.00000
     74      -2.8578      0.00000
     75      -2.8063      0.00000
     76      -2.6483      0.00000
     77      -2.5352      0.00000
     78      -2.4914      0.00000
     79      -2.3554      0.00000
     80      -2.3376      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6866      2.00000
      2     -26.1868      2.00000
      3     -25.8322      2.00000
      4     -24.8447      2.00000
      5     -24.4763      2.00000
      6     -23.5315      2.00000
      7     -22.3986      2.00000
      8     -21.4771      2.00000
      9     -21.0268      2.00000
     10     -20.2647      2.00000
     11     -19.9642      2.00000
     12     -19.8462      2.00000
     13     -18.5524      2.00000
     14     -18.1811      2.00000
     15     -17.9045      2.00000
     16     -17.0242      2.00000
     17     -16.7085      2.00000
     18     -15.8148      2.00000
     19     -14.9609      2.00000
     20     -14.0949      2.00000
     21     -13.6991      2.00000
     22     -12.7877      2.00000
     23     -12.7776      2.00000
     24     -12.7632      2.00000
     25     -12.4919      2.00000
     26     -12.3866      2.00000
     27     -12.2289      2.00000
     28     -12.1770      2.00000
     29     -12.0096      2.00000
     30     -11.8394      2.00000
     31     -11.8335      2.00000
     32     -11.8043      2.00000
     33     -11.4603      2.00000
     34     -10.8184      2.00000
     35     -10.8086      2.00000
     36     -10.4838      2.00000
     37     -10.4549      2.00000
     38     -10.4258      2.00000
     39     -10.1228      2.00000
     40      -9.4849      2.00000
     41      -9.4771      2.00000
     42      -9.3480      2.00000
     43      -8.4326      2.00000
     44      -8.4015      2.00000
     45      -8.1935      2.00000
     46      -7.4891      2.00000
     47      -7.4757      2.00000
     48      -7.3282      2.00000
     49      -7.0980      2.00000
     50      -7.0021      2.00000
     51      -6.8633      2.00000
     52      -6.3571      2.00000
     53      -6.2093      2.00000
     54      -6.1236      2.00000
     55      -5.8083      1.99992
     56      -5.7245      1.99423
     57      -5.7117      1.99011
     58      -5.6920      1.97856
     59      -5.6434      1.89318
     60      -5.6240      1.81923
     61      -5.4338      0.17657
     62      -5.0016      0.00000
     63      -4.8213      0.00000
     64      -4.4694      0.00000
     65      -4.3734      0.00000
     66      -4.2029      0.00000
     67      -3.9970      0.00000
     68      -3.6252      0.00000
     69      -3.4619      0.00000
     70      -3.3303      0.00000
     71      -3.2013      0.00000
     72      -3.0246      0.00000
     73      -2.9481      0.00000
     74      -2.8302      0.00000
     75      -2.7942      0.00000
     76      -2.6815      0.00000
     77      -2.6199      0.00000
     78      -2.5114      0.00000
     79      -2.3974      0.00000
     80      -2.3342      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6866      2.00000
      2     -26.1868      2.00000
      3     -25.8322      2.00000
      4     -24.8447      2.00000
      5     -24.4763      2.00000
      6     -23.5315      2.00000
      7     -22.3986      2.00000
      8     -21.4771      2.00000
      9     -21.0268      2.00000
     10     -20.2647      2.00000
     11     -19.9642      2.00000
     12     -19.8462      2.00000
     13     -18.5524      2.00000
     14     -18.1811      2.00000
     15     -17.9045      2.00000
     16     -17.0242      2.00000
     17     -16.7085      2.00000
     18     -15.8148      2.00000
     19     -14.9608      2.00000
     20     -14.0949      2.00000
     21     -13.6991      2.00000
     22     -12.7847      2.00000
     23     -12.7790      2.00000
     24     -12.7657      2.00000
     25     -12.4916      2.00000
     26     -12.3865      2.00000
     27     -12.2290      2.00000
     28     -12.1741      2.00000
     29     -12.0096      2.00000
     30     -11.8397      2.00000
     31     -11.8338      2.00000
     32     -11.8063      2.00000
     33     -11.4603      2.00000
     34     -10.8176      2.00000
     35     -10.8078      2.00000
     36     -10.4836      2.00000
     37     -10.4562      2.00000
     38     -10.4261      2.00000
     39     -10.1228      2.00000
     40      -9.4844      2.00000
     41      -9.4771      2.00000
     42      -9.3479      2.00000
     43      -8.4328      2.00000
     44      -8.4017      2.00000
     45      -8.1935      2.00000
     46      -7.4890      2.00000
     47      -7.4751      2.00000
     48      -7.3282      2.00000
     49      -7.0977      2.00000
     50      -7.0032      2.00000
     51      -6.8634      2.00000
     52      -6.3566      2.00000
     53      -6.2085      2.00000
     54      -6.1234      2.00000
     55      -5.8119      1.99994
     56      -5.7246      1.99424
     57      -5.7119      1.99016
     58      -5.6920      1.97860
     59      -5.6404      1.88381
     60      -5.6239      1.81905
     61      -5.4324      0.17054
     62      -5.0041      0.00000
     63      -4.8274      0.00000
     64      -4.4697      0.00000
     65      -4.3684      0.00000
     66      -4.1793      0.00000
     67      -3.9975      0.00000
     68      -3.6956      0.00000
     69      -3.4646      0.00000
     70      -3.2663      0.00000
     71      -3.1704      0.00000
     72      -2.9869      0.00000
     73      -2.9627      0.00000
     74      -2.8582      0.00000
     75      -2.7817      0.00000
     76      -2.7345      0.00000
     77      -2.6118      0.00000
     78      -2.5871      0.00000
     79      -2.4839      0.00000
     80      -2.2857      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
 10.474  13.934   0.000  -0.000   0.000  -0.000   0.006  -0.003
 13.934  18.537   0.000  -0.001   0.001  -0.000   0.008  -0.004
  0.000   0.000  -4.549  -0.000  -0.000   8.897   0.000   0.000
 -0.000  -0.001  -0.000  -4.582   0.011   0.000   8.949  -0.018
  0.000   0.001  -0.000   0.011  -4.553   0.000  -0.018   8.903
 -0.000  -0.000   8.897   0.000   0.000 -19.548  -0.000  -0.000
  0.006   0.008   0.000   8.949  -0.018  -0.000 -19.629   0.028
 -0.003  -0.004   0.000  -0.018   8.903  -0.000   0.028 -19.558
 total augmentation occupancy for first ion, spin component:            1
  8.771  -3.979   0.000  -1.102   0.415   0.000  -0.206   0.077
 -3.979   1.927   0.000   0.656  -0.249   0.000   0.124  -0.046
  0.000   0.000   1.260   0.000   0.000   0.076   0.000   0.000
 -1.102   0.656   0.000   2.177  -0.324   0.000   0.230  -0.054
  0.415  -0.249   0.000  -0.324   1.374   0.000  -0.054   0.094
  0.000   0.000   0.076   0.000   0.000   0.005   0.000   0.000
 -0.206   0.124   0.000   0.230  -0.054   0.000   0.028  -0.008
  0.077  -0.046   0.000  -0.054   0.094   0.000  -0.008   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.4796: real time      0.4835
    FORLOC:  cpu time      0.0648: real time      0.0652
    FORNL :  cpu time      3.4577: real time      3.4807
    STRESS:  cpu time      4.5294: real time      4.5777
    FORCOR:  cpu time      0.2884: real time      0.2903
    FORHAR:  cpu time      0.1203: real time      0.1213
    MIXING:  cpu time      0.0262: real time      0.0265
    OFIELD:  cpu time      0.0002: real time      0.0009

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

         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)   -1.80208

 E6    (eV) :    -1.3349
 E8    (eV) :    -0.4672
 % E8        : 25.93
    FORVDW:  cpu time      0.0680: real time      0.0689

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    20.93285    20.93285    20.93285
  Ewald   60180.79305 60313.19767-60652.35512    -0.00000    -0.00000 -1097.95718
  Hartree 61861.78513 62225.27104-60040.36254     0.00000    -0.00000  -300.85604
  E(xc)    -466.24148  -467.90897  -453.21670    -0.00000    -0.00000    -5.28274
  Local  ************************119573.66561    -0.00000     0.00000  1269.20966
  n-local  -171.04116  -164.08099  -221.94718    -0.00938    -0.00284    20.79472
  augment     5.89949     5.87329     6.15941    -0.00000    -0.00000    -0.17450
  Kinetic  2056.99779  2097.45953  1772.54358     0.03974     0.01109   111.73252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.31022    -2.31754    -1.54974     0.00000    -0.00000    -0.08589
  -------------------------------------------------------------------------------------
  Total       2.38158     1.98100     3.87016     0.00000     0.00000    -2.61945
  in kB       1.24585     1.03630     2.02456     0.00000     0.00000    -1.37028
  external pressure =        1.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3062.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -17.742839205  0.000000000 50.375526556     0.000000000  0.000000000  0.019850909

  length of vectors
    12.781819049  4.756604528 53.408819673     0.082947006  0.210234001  0.019850909


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.243E+02 -.703E-13 -.413E+03   -.254E+02 0.329E-15 0.416E+03   0.101E+01 0.000E+00 -.191E+01   0.139E-04 -.119E-15 0.919E-04
   0.711E+02 0.287E-12 -.229E+03   -.720E+02 -.150E-14 0.232E+03   0.832E+00 0.000E+00 -.183E+01   -.361E-04 -.955E-14 0.139E-03
   0.873E+02 -.959E-14 0.175E+03   -.887E+02 -.136E-14 -.171E+03   0.135E+01 0.000E+00 -.323E+01   -.410E-04 -.208E-13 0.117E-03
   0.497E+02 0.557E-12 0.215E+02   -.511E+02 0.120E-14 -.180E+02   0.130E+01 0.000E+00 -.259E+01   0.219E-04 -.162E-14 0.104E-03
   0.425E+02 -.570E-13 -.987E+01   -.436E+02 0.251E-14 0.135E+02   0.111E+01 0.000E+00 -.270E+01   -.208E-04 -.128E-13 0.133E-03
   0.240E+02 0.899E-13 -.166E+03   -.252E+02 -.179E-14 0.169E+03   0.114E+01 0.000E+00 -.267E+01   0.293E-04 0.435E-14 0.101E-03
   -.530E+01 -.207E-11 -.543E+03   0.418E+01 0.153E-14 0.546E+03   0.107E+01 0.000E+00 -.232E+01   0.210E-04 0.430E-14 0.687E-04
   0.558E+02 0.131E-12 -.647E+03   -.568E+02 -.524E-15 0.651E+03   0.909E+00 0.000E+00 -.299E+01   -.121E-04 0.222E-13 0.647E-04
   0.634E+02 0.238E-12 -.378E+03   -.642E+02 -.196E-14 0.380E+03   0.790E+00 0.000E+00 -.200E+01   -.101E-04 0.158E-14 0.113E-03
   0.937E+02 0.106E-12 -.558E+03   -.949E+02 0.173E-15 0.562E+03   0.106E+01 0.000E+00 -.257E+01   -.167E-04 0.199E-13 0.785E-04
   0.472E+02 0.413E-12 0.312E+03   -.490E+02 -.173E-14 -.307E+03   0.147E+01 0.000E+00 -.406E+01   -.494E-04 -.181E-13 0.111E-03
   0.688E+01 0.538E-12 0.194E+03   -.833E+01 -.268E-14 -.190E+03   0.135E+01 0.000E+00 -.309E+01   0.114E-04 -.183E-13 0.977E-04
   0.139E+02 -.448E-14 -.393E+02   -.156E+02 0.155E-15 0.439E+02   0.197E+01 0.000E+00 -.550E+01   -.684E-05 -.130E-15 0.288E-04
   0.230E+02 0.102E-12 -.137E+03   -.246E+02 -.680E-16 0.141E+03   0.194E+01 0.000E+00 -.546E+01   -.253E-05 -.407E-15 0.263E-04
   0.213E+02 0.299E-13 -.104E+03   -.230E+02 -.437E-15 0.109E+03   0.196E+01 0.000E+00 -.544E+01   -.551E-05 -.203E-14 0.212E-04
   0.181E+02 -.164E-13 0.870E+01   -.199E+02 0.435E-15 -.408E+01   0.202E+01 0.000E+00 -.552E+01   -.387E-05 -.237E-14 0.294E-04
   0.388E+01 -.179E-13 -.143E+03   -.567E+01 0.143E-15 0.147E+03   0.198E+01 0.000E+00 -.546E+01   0.472E-05 -.813E-15 0.127E-04
   0.264E+02 -.108E-12 -.166E+03   -.281E+02 -.488E-15 0.171E+03   0.194E+01 0.000E+00 -.553E+01   -.767E-06 0.182E-14 0.125E-04
   0.786E+01 -.442E-12 -.334E+02   -.965E+01 -.159E-15 0.379E+02   0.200E+01 0.000E+00 -.549E+01   0.911E-05 0.272E-15 0.266E-04
   0.191E+02 0.239E-13 -.180E+03   -.209E+02 -.168E-15 0.185E+03   0.196E+01 0.000E+00 -.554E+01   -.411E-05 0.143E-14 0.292E-05
   0.141E+02 0.553E-13 0.491E+02   -.158E+02 -.451E-15 -.442E+02   0.202E+01 0.000E+00 -.560E+01   -.115E-04 -.639E-15 0.354E-04
   0.643E+00 0.120E-13 -.167E+03   -.241E+01 -.372E-15 0.172E+03   0.197E+01 0.000E+00 -.550E+01   0.187E-05 -.145E-14 0.768E-05
   0.663E+01 -.134E-13 -.778E+02   -.836E+01 -.134E-15 0.825E+02   0.198E+01 0.000E+00 -.550E+01   0.335E-05 0.248E-14 0.313E-04
   0.492E+01 0.131E-12 0.136E+02   -.657E+01 -.214E-15 -.897E+01   0.198E+01 0.000E+00 -.553E+01   0.244E-05 -.667E-15 0.247E-04
   -.655E+00 0.647E-13 -.241E+03   0.145E+02 0.166E-14 0.202E+03   -.135E+02 0.000E+00 0.394E+02   -.354E-04 0.372E-13 0.120E-03
   -.459E+02 -.134E-12 0.185E+02   0.598E+02 0.754E-15 -.578E+02   -.136E+02 0.000E+00 0.396E+02   -.113E-04 0.128E-13 0.145E-03
   -.175E+02 0.206E-11 0.523E+03   0.313E+02 -.955E-15 -.564E+03   -.132E+02 0.000E+00 0.403E+02   0.467E-05 0.382E-14 0.971E-04
   -.469E+02 0.142E-13 -.203E+02   0.605E+02 -.613E-15 -.192E+02   -.132E+02 0.000E+00 0.398E+02   0.791E-05 0.633E-14 0.147E-03
   -.516E+02 0.775E-13 -.393E+03   0.653E+02 -.276E-15 0.354E+03   -.132E+02 0.000E+00 0.386E+02   -.226E-05 0.475E-13 0.122E-03
   -.803E+02 0.120E-12 0.298E+03   0.946E+02 -.172E-14 -.339E+03   -.138E+02 0.000E+00 0.407E+02   0.445E-04 0.643E-14 0.113E-03
   -.109E+03 -.153E-11 0.696E+03   0.123E+03 -.133E-14 -.736E+03   -.140E+02 0.000E+00 0.393E+02   0.525E-04 -.327E-13 0.218E-04
   -.738E+02 0.963E-13 0.481E+03   0.883E+02 0.269E-14 -.521E+03   -.140E+02 0.000E+00 0.403E+02   -.192E-05 -.157E-13 0.136E-03
   -.627E+02 0.191E-12 0.799E+03   0.772E+02 0.617E-15 -.840E+03   -.138E+02 0.000E+00 0.398E+02   0.876E-05 -.286E-13 -.100E-03
   0.157E+02 -.385E-15 0.680E+03   -.245E+01 0.557E-15 -.720E+03   -.127E+02 0.000E+00 0.393E+02   -.737E-04 -.207E-13 0.660E-04
   -.203E+02 -.386E-13 0.214E+03   0.339E+02 0.148E-14 -.253E+03   -.134E+02 0.000E+00 0.395E+02   -.423E-04 -.263E-14 0.183E-03
   -.958E+02 -.305E-12 -.216E+03   0.109E+03 0.586E-14 0.177E+03   -.131E+02 0.000E+00 0.396E+02   0.403E-04 0.164E-13 0.127E-03
 -----------------------------------------------------------------------------------------------
   0.132E+03 0.513E-12 -.376E+03   -.995E-13 0.117E-14 -.171E-12   -.124E+03 0.000E+00 0.378E+03   -.111E-03 -.134E-14 0.266E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -9.86549      0.00000     28.01013        -0.251373      0.000000      0.931153
     -7.26498      2.37830     26.67511        -0.254932      0.000000      0.822052
     -8.45486      0.00000     24.00506        -0.212748      0.000000      0.702482
      1.72645      2.37830     25.34008        -0.249940      0.000000      0.806678
     -4.66446      0.00000     25.34008        -0.256133      0.000000      0.859699
     -0.87407      0.00000     26.67511        -0.262541      0.000000      0.911990
      0.31582      2.37830     29.34515        -0.266149      0.000000      0.893196
     -2.28470      0.00000     30.68017        -0.337296      0.000000      1.294641
     -3.47458      2.37830     28.01013        -0.253464      0.000000      0.854107
     -6.07509      0.00000     29.34515        -0.329483      0.000000      0.917439
     -5.85435      2.37830     22.67004        -0.509586      0.000000      1.455717
     -2.06395      2.37830     24.00506        -0.310612      0.000000      0.844123
     -5.02737      0.00000     26.37046         0.108707      0.000000     -0.936771
     -3.83749      2.37830     29.04051         0.065024      0.000000     -0.783410
     -7.62789      2.37830     27.70548         0.036763      0.000000     -0.896372
     -8.81777      0.00000     25.03544        -0.003895      0.000000     -0.957021
    -10.22840      0.00000     29.04051        -0.021690      0.000000     -0.810123
     -6.43800      0.00000     30.37553         0.055798      0.000000     -0.601946
      1.36354      2.37830     26.37046         0.012832      0.000000     -0.984968
     -2.64761      0.00000     31.71055        -0.041012      0.000000     -0.575292
     -6.21726      2.37830     23.70042         0.042151      0.000000     -0.785224
     -0.04709      2.37830     30.37553        -0.004159      0.000000     -0.740106
     -1.23698      0.00000     27.70548         0.038084      0.000000     -0.883824
     -2.42686      2.37830     25.03544         0.128473      0.000000     -0.926034
     -5.68976      0.00000     28.25110         0.129944      0.000000      0.197541
     -3.08924      2.37830     26.91608         0.074633      0.000000      0.282433
      2.11178      2.37830     24.24604         0.353465      0.000000     -0.224227
     -9.48015      0.00000     26.91608         0.179283      0.000000      0.277851
     -1.89936      0.00000     29.58612         0.244958      0.000000     -0.195103
     -0.48873      0.00000     25.58106         0.342708      0.000000     -0.298973
     -1.67861      2.37830     22.91102         0.318773      0.000000     -0.427197
     -4.27913      0.00000     24.24604         0.243346      0.000000     -0.264355
     -5.46901      2.37830     21.57600         0.557964      0.000000     -1.157419
     -8.06952      0.00000     22.91102         0.342230      0.000000     -0.191690
     -6.87964      2.37830     25.58106         0.112482      0.000000      0.287868
      0.70115      2.37830     28.25110         0.177394      0.000000      0.301083
 -----------------------------------------------------------------------------------
    total drift:                                7.356648      0.000000      2.590995


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -234.72485956 eV

  energy  without entropy=     -234.65241247  energy(sigma->0) =     -234.68863602
 


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


    POTLOK:  cpu time      0.2542: real time      0.2564


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


 writing wavefunctions
     LOOP+:  cpu time   1068.1960: real time   1077.7145
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   261702. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      54217. kBytes
   fftplans  :      39825. kBytes
   grid      :      69758. kBytes
   one-center:         15. kBytes
   wavefun   :      67887. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1086.451
                            User time (sec):     1029.170
                          System time (sec):       57.281
                         Elapsed time (sec):     1101.210
  
                   Maximum memory used (kb):      500824.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       687128
                          Major page faults:          434
                 Voluntary context switches:         2867
