 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:55:14
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.615-  17 1.09  29 1.16
   2  0.500  0.500  0.549-  15 1.09  35 1.16
   3  0.000  0.000  0.483-  16 1.09  30 1.16
   4  0.500  0.500  0.505-  19 1.09  27 1.16
   5  0.000  0.000  0.527-  13 1.09  28 1.16
   6  0.000  0.000  0.571-  23 1.09  25 1.16
   7  0.500  0.500  0.637-  22 1.09  36 1.16
   8  0.000  0.000  0.440-  20 1.09  32 1.16
   9  0.500  0.500  0.593-  14 1.09  26 1.16
  10  0.000  0.000  0.396-  18 1.09  34 1.16
  11  0.500  0.500  0.418-  21 1.09  33 1.16
  12  0.500  0.500  0.462-  24 1.09  31 1.16
  13  0.000  0.000  0.538-   5 1.09
  14  0.500  0.500  0.604-   9 1.09
  15  0.500  0.500  0.560-   2 1.09
  16  0.000  0.000  0.495-   3 1.09
  17  0.000  0.000  0.626-   1 1.09
  18  0.000  0.000  0.407-  10 1.09
  19  0.500  0.500  0.517-   4 1.09
  20  0.000  0.000  0.451-   8 1.09
  21  0.500  0.500  0.429-  11 1.09
  22  0.500  0.500  0.648-   7 1.09
  23  0.000  0.000  0.582-   6 1.09
  24  0.500  0.500  0.473-  12 1.09
  25  0.000  0.000  0.559-   6 1.16
  26  0.500  0.500  0.581-   9 1.16
  27  0.500  0.500  0.493-   4 1.16
  28  0.000  0.000  0.515-   5 1.16
  29  0.000  0.000  0.603-   1 1.16
  30  0.000  0.000  0.471-   3 1.16
  31  0.500  0.500  0.450-  12 1.16
  32  0.000  0.000  0.428-   8 1.16
  33  0.500  0.500  0.406-  11 1.16
  34  0.000  0.000  0.384-  10 1.16
  35  0.500  0.500  0.537-   2 1.16
  36  0.500  0.500  0.625-   7 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     1.7548217468
 C/A-ratio  =     9.9299354872
 COS(alpha) =     0.0074850371
 COS(beta)  =     0.1181952190
 COS(gamma) =     0.8391071173
  
  Lattice vectors:
  
 A1 = (  -5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (  -8.6086520771,   5.5807128916,   0.0000000000)
 A3 = (  -6.8616897867,  -9.7858234564, -56.8102684848)


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 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


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 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    1853.5370

  direct lattice vectors                    reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -70.427820676-34.859879676 56.810268485     0.000000000  0.000000000  0.017602452

  length of vectors
     5.846349083  6.376181981 96.967498377     0.248841019  0.210234001  0.017602452

  position of ions in fractional coordinates (direct lattice)
     1.000000000  1.000000000  0.614790039
     0.500000000  0.500000000  0.549104787
     1.000000000  1.000000000  0.483419535
     0.500000000  0.500000000  0.505314619
     1.000000000  1.000000000  0.527209703
     1.000000000  1.000000000  0.570999871
     0.500000000  0.500000000  0.636685123
     1.000000000  1.000000000  0.439629367
     0.500000000  0.500000000  0.592894955
     1.000000000  1.000000000  0.395839199
     0.500000000  0.500000000  0.417734283
     0.500000000  0.500000000  0.461524451
     1.000000000  1.000000000  0.538475549
     0.500000000  0.500000000  0.604160801
     0.500000000  0.500000000  0.560370633
     1.000000000  1.000000000  0.494685381
     1.000000000  1.000000000  0.626055885
     1.000000000  1.000000000  0.407105045
     0.500000000  0.500000000  0.516580465
     1.000000000  1.000000000  0.450895213
     0.500000000  0.500000000  0.429000129
     0.500000000  0.500000000  0.647950968
     1.000000000  1.000000000  0.582265717
     0.500000000  0.500000000  0.472790297
     1.000000000  1.000000000  0.559037896
     0.500000000  0.500000000  0.580932980
     0.500000000  0.500000000  0.493352645
     1.000000000  1.000000000  0.515247728
     1.000000000  1.000000000  0.602828064
     1.000000000  1.000000000  0.471457561
     0.500000000  0.500000000  0.449562477
     1.000000000  1.000000000  0.427667393
     0.500000000  0.500000000  0.405772309
     1.000000000  1.000000000  0.383877225
     0.500000000  0.500000000  0.537142812
     0.500000000  0.500000000  0.624723148

  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)
     0.034209384 -0.018904989  0.030808985     0.200000000 -0.000000000 -0.000000000
     0.000000000  0.035837715  0.021990715     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.017602452     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.017602452

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

 TETIRR: Found     72 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 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      2.000000
  0.400000  0.200000 -0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000 -0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000 -0.000000      2.000000
  0.400000  0.400000 -0.000000      2.000000
 -0.400000  0.400000 -0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034209 -0.018905  0.030809      2.000000
  0.068419 -0.037810  0.061618      2.000000
  0.000000  0.035838  0.021991      2.000000
  0.034209  0.016933  0.052800      2.000000
  0.068419 -0.001972  0.083609      2.000000
 -0.068419  0.073648 -0.039627      2.000000
 -0.034209  0.054743 -0.008818      2.000000
  0.000000  0.071675  0.043981      2.000000
  0.034209  0.052770  0.074790      2.000000
  0.068419  0.033865  0.105599      2.000000
 -0.068419  0.109485 -0.017637      2.000000
 -0.034209  0.090580  0.013172      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   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=  24671
   dimension x,y,z NGX =    60 NGY =   64 NGZ =  960
   dimension x,y,z NGXF=   120 NGYF=  128 NGZF= 1920
   support grid    NGXF=   120 NGYF=  128 NGZF= 1920
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.69, 16.46 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.37, 32.92 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  14.30 15.60237.19*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=  -0.781E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      51.49       347.45
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.657357  1.242225  5.879331  0.432119
  Thomas-Fermi vector in A             =   1.728839
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     1853.54
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -70.427820676-34.859879676 56.810268485     0.000000000  0.000000000  0.017602452

  length of vectors
     5.846349083  6.376181981 96.967498377     0.248841019  0.210234001  0.017602452


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1853.54
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -70.427820676-34.859879676 56.810268485     0.000000000  0.000000000  0.017602452

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.03420938 -0.01890499  0.03080898       0.080
   0.06841877 -0.03780998  0.06161797       0.080
   0.00000000  0.03583772  0.02199072       0.080
   0.03420938  0.01693273  0.05279970       0.080
   0.06841877 -0.00197226  0.08360869       0.080
  -0.06841877  0.07364769 -0.03962725       0.080
  -0.03420938  0.05474270 -0.00881827       0.080
   0.00000000  0.07167543  0.04398143       0.080
   0.03420938  0.05277044  0.07479042       0.080
   0.06841877  0.03386545  0.10559940       0.080
  -0.06841877  0.10948541 -0.01763654       0.080
  -0.03420938  0.09058042  0.01317245       0.080
 
 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       0.080
   0.40000000  0.20000000 -0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000 -0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.080
   0.40000000  0.40000000 -0.00000000       0.080
  -0.40000000  0.40000000 -0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.61479004
   0.50000000  0.50000000  0.54910479
   0.00000000  0.00000000  0.48341954
   0.50000000  0.50000000  0.50531462
   0.00000000  0.00000000  0.52720970
   0.00000000  0.00000000  0.57099987
   0.50000000  0.50000000  0.63668512
   0.00000000  0.00000000  0.43962937
   0.50000000  0.50000000  0.59289495
   0.00000000  0.00000000  0.39583920
   0.50000000  0.50000000  0.41773428
   0.50000000  0.50000000  0.46152445
   0.00000000  0.00000000  0.53847555
   0.50000000  0.50000000  0.60416080
   0.50000000  0.50000000  0.56037063
   0.00000000  0.00000000  0.49468538
   0.00000000  0.00000000  0.62605588
   0.00000000  0.00000000  0.40710505
   0.50000000  0.50000000  0.51658046
   0.00000000  0.00000000  0.45089521
   0.50000000  0.50000000  0.42900013
   0.50000000  0.50000000  0.64795097
   0.00000000  0.00000000  0.58226572
   0.50000000  0.50000000  0.47279030
   0.00000000  0.00000000  0.55903790
   0.50000000  0.50000000  0.58093298
   0.50000000  0.50000000  0.49335264
   0.00000000  0.00000000  0.51524773
   0.00000000  0.00000000  0.60282806
   0.00000000  0.00000000  0.47145756
   0.50000000  0.50000000  0.44956248
   0.00000000  0.00000000  0.42766739
   0.50000000  0.50000000  0.40577231
   0.00000000  0.00000000  0.38387722
   0.50000000  0.50000000  0.53714281
   0.50000000  0.50000000  0.62472315
 
 position of ions in cartesian coordinates  (Angst):
 -43.29832260-21.43150677 34.92638716
 -34.20705588-16.35137035 31.19479037
 -34.04618433-16.85194683 27.46319358
 -31.12300979-14.82485037 28.70705918
 -37.13023042-18.37846681 29.95092477
 -40.21427651-19.90498679 32.43865597
 -40.37514805-19.40441032 36.17025275
 -30.96213824-15.32542684 24.97546239
 -37.29110197-17.87789034 33.68252156
 -27.87809215-13.79890686 22.48773119
 -24.95491761-11.77181041 23.73159679
 -28.03896370-13.29833039 26.21932798
 -37.92365939-18.77119284 30.59094050
 -38.08453094-18.27061637 34.32253729
 -35.00048485-16.74409639 31.83480610
 -34.83961330-17.24467286 28.10320931
 -44.09175157-21.82423281 35.56640289
 -28.67152112-14.19163289 23.12774692
 -31.91643876-15.21757640 29.34707491
 -31.75556721-15.71815288 25.61547812
 -25.74834658-12.16453644 24.37161252
 -41.16857703-19.79713635 36.81026848
 -41.00770548-20.29771282 33.07867170
 -28.83239267-13.69105642 26.85934371
 -39.37182071-19.48799380 31.75909298
 -36.44864617-17.46089735 33.00295858
 -30.28055399-14.40785738 28.02749619
 -36.28777462-17.96147382 29.27136179
 -42.45586680-21.01451378 34.24682418
 -33.20372854-16.43495384 26.78363060
 -27.19650790-12.88133740 25.53976500
 -30.11968245-14.90843385 24.29589940
 -24.11246182-11.35481742 23.05203381
 -27.03563636-13.38191387 21.80816821
 -33.36460008-15.93437736 30.51522739
 -39.53269226-18.98741733 35.49068977
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  113729
 k-point   2 :   0.2000-0.0000-0.0000  plane waves:  113681
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  113696
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  113682
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  113698
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  113641
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:  113643
 k-point   8 :  -0.2000 0.2000-0.0000  plane waves:  113676
 k-point   9 :   0.0000 0.4000 0.0000  plane waves:  113643
 k-point  10 :   0.2000 0.4000-0.0000  plane waves:  113523
 k-point  11 :   0.4000 0.4000-0.0000  plane waves:  113599
 k-point  12 :  -0.4000 0.4000-0.0000  plane waves:  113540
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:  113600

 maximum and minimum number of plane-waves per node :     28459    28348

 maximum number of plane-waves:    113729
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   15   IZMAX=  237
   IXMIN=  -14   IYMIN=  -15   IZMIN= -237


 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   490589. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      87392. kBytes
   fftplans  :      91755. kBytes
   grid      :     162806. kBytes
   one-center:         27. kBytes
   wavefun   :     118609. kBytes
 
     INWAV:  cpu time      5.6867: real time      5.7311
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 31   NGZ =473
  (NGX  =120   NGY  =128   NGZ  =***)
  gives a total of 425227 points

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


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


 Maximum index for augmentation-charges         1926 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.144
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 2x 2x18

    FEWALD:  cpu time      0.0038: real time      0.0038


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




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


    POTLOK:  cpu time      1.3644: real time      1.3723
    SETDIJ:  cpu time      0.0093: real time      0.0094
     EDDAV:  cpu time     43.4670: real time     43.8840
 BZINTS: Fermi energy:   -5.098807;  120.000000 electrons
         Band energy:-0.154076E+04;  BLOECHL correction:   -0.006473
       DOS:  cpu time      0.0107: real time      0.0108
    CHARGE:  cpu time      3.2441: real time      3.4629
    MIXING:  cpu time      0.0550: real time      0.0554
    --------------------------------------------
      LOOP:  cpu time     48.1506: real time     48.7948

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.2368533E+03  (-0.1749900E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5047513 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022820      0.506268     -0.825053 electrons x Angstroem
 Tr[quadrupol]     -1019.002008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160382 eV
 added-field ion interaction         18.249606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20078E-01    rms(broyden)= 0.20078E-01
  rms(prec ) = 0.26038E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67808908
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.67838280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20450500
  PAW double counting   =     10801.35943329   -10826.24110093
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.75767711
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329822 eV

  energy without entropy =     -236.85329822  energy(sigma->0) =     -236.85329822


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




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


    POTLOK:  cpu time      1.3424: real time      1.3602
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     44.3764: real time     44.7440
 BZINTS: Fermi energy:   -5.209339;  120.000000 electrons
         Band energy:-0.154214E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      3.3794: real time      3.4027
    MIXING:  cpu time      0.0482: real time      0.0486
    --------------------------------------------
      LOOP:  cpu time     49.1552: real time     49.5644

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.4801679E-01  (-0.3513666E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5251541 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.980434      0.485288     -0.790862 electrons x Angstroem
 Tr[quadrupol]     -1018.293550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.147365 eV
 added-field ion interaction         17.493338 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11742E+00    rms(broyden)= 0.11742E+00
  rms(prec ) = 0.13760E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1339
  0.1339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.93483737
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104226.55650024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15475316
  PAW double counting   =     10798.21848580   -10823.09479234
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1542.13993402
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.90131501 eV

  energy without entropy =     -236.90131501  energy(sigma->0) =     -236.90131501


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




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


    POTLOK:  cpu time      1.3546: real time      1.3620
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time     41.8764: real time     42.2125
 BZINTS: Fermi energy:   -5.141796;  120.000000 electrons
         Band energy:-0.154170E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      3.3331: real time      3.3585
    MIXING:  cpu time      0.0484: real time      0.0488
    --------------------------------------------
      LOOP:  cpu time     46.6250: real time     46.9943

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.3128341E-01  (-0.3273554E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5233451 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.988966      0.489512     -0.797745 electrons x Angstroem
 Tr[quadrupol]     -1018.366290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.149941 eV
 added-field ion interaction         17.645571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10859E+00    rms(broyden)= 0.10859E+00
  rms(prec ) = 0.12964E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2241
  0.2241  0.2241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.08449521
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104227.14358101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18140481
  PAW double counting   =     10799.82093972   -10824.69981866
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.69530692
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.87003159 eV

  energy without entropy =     -236.87003159  energy(sigma->0) =     -236.87003159


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




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


    POTLOK:  cpu time      1.3620: real time      1.3694
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     44.3464: real time     44.7448
 BZINTS: Fermi energy:   -5.134833;  120.000000 electrons
         Band energy:-0.154157E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0042
    CHARGE:  cpu time      3.3333: real time      3.3632
    MIXING:  cpu time      0.0498: real time      0.0503
    --------------------------------------------
      LOOP:  cpu time     49.1005: real time     49.5367

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.1221018E-01  (-0.1104854E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5227614 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.993199      0.491607     -0.801159 electrons x Angstroem
 Tr[quadrupol]     -1018.403492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151227 eV
 added-field ion interaction         17.721104 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10482E+00    rms(broyden)= 0.10482E+00
  rms(prec ) = 0.12622E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2917
  0.2574  0.3089  0.3089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.15874135
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104227.33339682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18793313
  PAW double counting   =     10800.28526475   -10825.16423402
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.57396506
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85782141 eV

  energy without entropy =     -236.85782141  energy(sigma->0) =     -236.85782141


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




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


    POTLOK:  cpu time      1.3610: real time      1.3698
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     43.6458: real time     44.0070
 BZINTS: Fermi energy:   -5.127543;  120.000000 electrons
         Band energy:-0.154158E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0059: real time      0.0060
    CHARGE:  cpu time      3.3569: real time      3.3827
    MIXING:  cpu time      0.0498: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time     48.4243: real time     48.8204

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.7615802E-03  (-0.8480438E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5229461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.994021      0.492014     -0.801823 electrons x Angstroem
 Tr[quadrupol]     -1018.411981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151478 eV
 added-field ion interaction         17.735773 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10544E+00    rms(broyden)= 0.10544E+00
  rms(prec ) = 0.12674E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6067
  0.7502  0.7502  0.4632  0.4632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.17315987
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104227.34030954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18707049
  PAW double counting   =     10800.32726445   -10825.20602840
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.58005196
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85705983 eV

  energy without entropy =     -236.85705983  energy(sigma->0) =     -236.85705983


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




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


    POTLOK:  cpu time      1.3785: real time      1.3855
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     43.0541: real time     43.3975
 BZINTS: Fermi energy:   -5.107710;  120.000000 electrons
         Band energy:-0.154148E+04;  BLOECHL correction:   -0.005432
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      3.3832: real time      3.4050
    MIXING:  cpu time      0.0517: real time      0.0519
    --------------------------------------------
      LOOP:  cpu time     47.8828: real time     48.2553

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.3569136E-02  (-0.4374737E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5113958 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.001424      0.495678     -0.807794 electrons x Angstroem
 Tr[quadrupol]     -1018.482108

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153742 eV
 added-field ion interaction         17.867859 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16880E-01    rms(broyden)= 0.16879E-01
  rms(prec ) = 0.19498E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5178
  0.5974  0.5974  0.4845  0.4548  0.4548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.30298104
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104227.57467722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19191818
  PAW double counting   =     10800.89718456   -10825.77581379
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.47691872
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85349069 eV

  energy without entropy =     -236.85349069  energy(sigma->0) =     -236.85349069


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




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


    POTLOK:  cpu time      1.3473: real time      1.3571
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     43.4721: real time     43.8275
 BZINTS: Fermi energy:   -5.119122;  120.000000 electrons
         Band energy:-0.154123E+04;  BLOECHL correction:   -0.001275
       DOS:  cpu time      0.0107: real time      0.0107
    CHARGE:  cpu time      3.3803: real time      3.4056
    MIXING:  cpu time      0.0517: real time      0.0519
    --------------------------------------------
      LOOP:  cpu time     48.2670: real time     48.6578

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.9437699E-03  (-0.6234531E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5206519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.002842      0.496380     -0.808938 electrons x Angstroem
 Tr[quadrupol]     -1018.577160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154178 eV
 added-field ion interaction         17.893152 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97396E-01    rms(broyden)= 0.97396E-01
  rms(prec ) = 0.11705E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5144
  0.6409  0.6409  0.5159  0.5159  0.3865  0.3865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.32783842
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104227.85281368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20108460
  PAW double counting   =     10800.79927718   -10825.68024774
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.22952097
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85254693 eV

  energy without entropy =     -236.85254693  energy(sigma->0) =     -236.85254693


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




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


    POTLOK:  cpu time      1.3463: real time      1.3537
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     44.6551: real time     45.1417
 BZINTS: Fermi energy:   -5.104160;  120.000000 electrons
         Band energy:-0.154107E+04;  BLOECHL correction:   -0.003941
       DOS:  cpu time      0.0107: real time      0.0108
    CHARGE:  cpu time      3.3826: real time      3.4044
    MIXING:  cpu time      0.0521: real time      0.0524
    --------------------------------------------
      LOOP:  cpu time     49.4526: real time     49.9687

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.1285515E-02  (-0.1988494E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5137450 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.010942      0.500389     -0.815472 electrons x Angstroem
 Tr[quadrupol]     -1018.715408

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156679 eV
 added-field ion interaction         18.037681 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28255E-01    rms(broyden)= 0.28255E-01
  rms(prec ) = 0.34107E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4909
  0.6520  0.6520  0.5389  0.5389  0.3567  0.3488  0.3488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.46986728
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.15540949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20491885
  PAW double counting   =     10801.07947608   -10825.96072884
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.07122055
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85126141 eV

  energy without entropy =     -236.85126141  energy(sigma->0) =     -236.85126141


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




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


    POTLOK:  cpu time      1.3454: real time      1.3522
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     47.1473: real time     47.5472
 BZINTS: Fermi energy:   -5.103766;  120.000000 electrons
         Band energy:-0.154104E+04;  BLOECHL correction:   -0.004173
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      3.3782: real time      3.4085
    MIXING:  cpu time      0.0532: real time      0.0534
    --------------------------------------------
      LOOP:  cpu time     51.9391: real time     52.3766

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.7340055E-04  (-0.4679092E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5134760 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.012933      0.501375     -0.817078 electrons x Angstroem
 Tr[quadrupol]     -1018.756293

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157296 eV
 added-field ion interaction         18.073207 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24686E-01    rms(broyden)= 0.24686E-01
  rms(prec ) = 0.29860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5650
  0.6729  0.6729  0.6966  0.6966  0.4680  0.4680  0.4223  0.4223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.50477486
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.21964783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20413616
  PAW double counting   =     10801.11057092   -10825.99192100
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.04108319
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85133481 eV

  energy without entropy =     -236.85133481  energy(sigma->0) =     -236.85133481


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




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


    POTLOK:  cpu time      1.3406: real time      1.3480
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     43.0716: real time     43.4431
 BZINTS: Fermi energy:   -5.098132;  120.000000 electrons
         Band energy:-0.154094E+04;  BLOECHL correction:   -0.005518
       DOS:  cpu time      0.0108: real time      0.0108
    CHARGE:  cpu time      3.4022: real time      3.4271
    MIXING:  cpu time      0.0537: real time      0.0543
    --------------------------------------------
      LOOP:  cpu time     47.8837: real time     48.2882

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.1509211E-02  (-0.2318055E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5086297 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018472      0.504117     -0.821546 electrons x Angstroem
 Tr[quadrupol]     -1018.863999

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159022 eV
 added-field ion interaction         18.172040 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23783E-01    rms(broyden)= 0.23782E-01
  rms(prec ) = 0.29136E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5230
  0.6816  0.6816  0.7051  0.7051  0.4224  0.4224  0.4194  0.4194  0.2503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.60188340
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.42126209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20481846
  PAW double counting   =     10801.41637958   -10826.29799923
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.93849941
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85284402 eV

  energy without entropy =     -236.85284402  energy(sigma->0) =     -236.85284402


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




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


    POTLOK:  cpu time      1.3391: real time      1.3488
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     42.2057: real time     42.5859
 BZINTS: Fermi energy:   -5.098906;  120.000000 electrons
         Band energy:-0.154094E+04;  BLOECHL correction:   -0.005434
       DOS:  cpu time      0.0101: real time      0.0101
    CHARGE:  cpu time      3.3873: real time      3.4146
    MIXING:  cpu time      0.0576: real time      0.0579
    --------------------------------------------
      LOOP:  cpu time     47.0047: real time     47.4222

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.3050823E-03  (-0.6208373E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5098840 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018444      0.504102     -0.821523 electrons x Angstroem
 Tr[quadrupol]     -1018.867366

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159013 eV
 added-field ion interaction         18.171532 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12050E-01    rms(broyden)= 0.12050E-01
  rms(prec ) = 0.15651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5355
  0.6905  0.6905  0.6986  0.6986  0.4184  0.4184  0.4574  0.4574  0.4126  0.4126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.60138363
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.41720514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20465763
  PAW double counting   =     10801.34173699   -10826.22333609
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.94161122
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85253894 eV

  energy without entropy =     -236.85253894  energy(sigma->0) =     -236.85253894


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




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


    POTLOK:  cpu time      1.3390: real time      1.3463
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time     39.5711: real time     39.8861
 BZINTS: Fermi energy:   -5.098799;  120.000000 electrons
         Band energy:-0.154092E+04;  BLOECHL correction:   -0.005614
       DOS:  cpu time      0.0104: real time      0.0105
    CHARGE:  cpu time      3.4088: real time      3.4334
    MIXING:  cpu time      0.0581: real time      0.0585
    --------------------------------------------
      LOOP:  cpu time     44.3941: real time     44.7414

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.8549844E-04  (-0.4169911E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101827 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019369      0.504560     -0.822269 electrons x Angstroem
 Tr[quadrupol]     -1018.892448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159302 eV
 added-field ion interaction         18.188034 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80625E-02    rms(broyden)= 0.80625E-02
  rms(prec ) = 0.11053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  0.7447  0.7447  0.8747  0.8747  0.6484  0.6484  0.4921  0.4921  0.5096  0.5096
  0.3893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.61759727
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.45894865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20482078
  PAW double counting   =     10801.30797185   -10826.18954691
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.91635405
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85262444 eV

  energy without entropy =     -236.85262444  energy(sigma->0) =     -236.85262444


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




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


    POTLOK:  cpu time      1.3543: real time      1.3623
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     41.9316: real time     42.3192
 BZINTS: Fermi energy:   -5.098511;  120.000000 electrons
         Band energy:-0.154082E+04;  BLOECHL correction:   -0.006443
       DOS:  cpu time      0.0098: real time      0.0098
    CHARGE:  cpu time      3.4040: real time      3.4307
    MIXING:  cpu time      0.0584: real time      0.0588
    --------------------------------------------
      LOOP:  cpu time     46.7630: real time     47.1857

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.6895333E-03  (-0.1909345E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5098602 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022795      0.506256     -0.825033 electrons x Angstroem
 Tr[quadrupol]     -1018.982762

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160374 eV
 added-field ion interaction         18.249169 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22837E-02    rms(broyden)= 0.22836E-02
  rms(prec ) = 0.27690E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6177
  0.7511  0.7511  0.8381  0.8381  0.6548  0.6548  0.5478  0.5478  0.4777  0.4777
  0.4641  0.4093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67765962
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.61930652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20493788
  PAW double counting   =     10801.30222348   -10826.18374354
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.81692016
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331397 eV

  energy without entropy =     -236.85331397  energy(sigma->0) =     -236.85331397


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




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


    POTLOK:  cpu time      1.3392: real time      1.3479
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     39.6800: real time     40.0100
 BZINTS: Fermi energy:   -5.099173;  120.000000 electrons
         Band energy:-0.154086E+04;  BLOECHL correction:   -0.006057
       DOS:  cpu time      0.0103: real time      0.0104
    CHARGE:  cpu time      3.4123: real time      3.4358
    MIXING:  cpu time      0.0610: real time      0.0613
    --------------------------------------------
      LOOP:  cpu time     44.5077: real time     44.8702

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.4096648E-03  (-0.9217742E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5104419 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.021604      0.505667     -0.824072 electrons x Angstroem
 Tr[quadrupol]     -1018.951653

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160001 eV
 added-field ion interaction         18.227915 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32338E-02    rms(broyden)= 0.32338E-02
  rms(prec ) = 0.46923E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.9846  0.9846  0.7444  0.7444  0.6917  0.6917  0.6786  0.6786  0.4779  0.4779
  0.4725  0.4725  0.3911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.65677848
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.55722165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20438378
  PAW double counting   =     10801.30453344   -10826.18606101
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.85715262
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85290431 eV

  energy without entropy =     -236.85290431  energy(sigma->0) =     -236.85290431


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




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


    POTLOK:  cpu time      1.3496: real time      1.3574
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     38.5144: real time     38.8648
 BZINTS: Fermi energy:   -5.097713;  120.000000 electrons
         Band energy:-0.154081E+04;  BLOECHL correction:   -0.006779
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      3.3920: real time      3.4224
    MIXING:  cpu time      0.0637: real time      0.0640
    --------------------------------------------
      LOOP:  cpu time     43.3361: real time     43.7251

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1188628E-02  (-0.2815693E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5036777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023265      0.506489     -0.825412 electrons x Angstroem
 Tr[quadrupol]     -1018.987597

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160522 eV
 added-field ion interaction         18.257552 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29239E-01    rms(broyden)= 0.29239E-01
  rms(prec ) = 0.36278E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  0.9468  0.9468  0.7467  0.7467  0.6583  0.6583  0.7101  0.5894  0.5894  0.4712
  0.4712  0.4136  0.3765  0.3765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68589522
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.63324121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20485096
  PAW double counting   =     10801.37744184   -10826.25902002
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.81185500
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85409293 eV

  energy without entropy =     -236.85409293  energy(sigma->0) =     -236.85409293


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




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


    POTLOK:  cpu time      1.3403: real time      1.3486
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     34.4674: real time     34.7420
 BZINTS: Fermi energy:   -5.099352;  120.000000 electrons
         Band energy:-0.154088E+04;  BLOECHL correction:   -0.005835
       DOS:  cpu time      0.0099: real time      0.0100
    CHARGE:  cpu time      3.3988: real time      3.4267
    MIXING:  cpu time      0.0675: real time      0.0680
    --------------------------------------------
      LOOP:  cpu time     39.2902: real time     39.6016

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1414953E-02  (-0.6441722E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5107307 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.021063      0.505399     -0.823635 electrons x Angstroem
 Tr[quadrupol]     -1018.935953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159831 eV
 added-field ion interaction         18.218255 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44645E-02    rms(broyden)= 0.44641E-02
  rms(prec ) = 0.62803E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.7447  0.7447  0.9156  0.9156  1.0290  1.0290  0.6676  0.6676  0.6093  0.6093
  0.4735  0.4735  0.4572  0.4116  0.2918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.64728816
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.52724365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20443405
  PAW double counting   =     10801.31861603   -10826.20012969
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.87747814
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85267798 eV

  energy without entropy =     -236.85267798  energy(sigma->0) =     -236.85267798


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




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


    POTLOK:  cpu time      1.3419: real time      1.3505
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.0219: real time     32.3205
 BZINTS: Fermi energy:   -5.098814;  120.000000 electrons
         Band energy:-0.154086E+04;  BLOECHL correction:   -0.006245
       DOS:  cpu time      0.0106: real time      0.0106
    CHARGE:  cpu time      3.4103: real time      3.4327
    MIXING:  cpu time      0.0678: real time      0.0682
    --------------------------------------------
      LOOP:  cpu time     36.8574: real time     37.1873

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4322374E-03  (-0.1181567E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100713 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.021943      0.505834     -0.824346 electrons x Angstroem
 Tr[quadrupol]     -1018.954731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160107 eV
 added-field ion interaction         18.233969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26892E-02    rms(broyden)= 0.26892E-02
  rms(prec ) = 0.39096E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  1.7740  0.7442  0.7442  0.9224  0.9224  0.6620  0.6620  0.7798  0.7798  0.5661
  0.5661  0.4692  0.4692  0.4729  0.3988  0.3138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.66272614
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.56114271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20462332
  PAW double counting   =     10801.35016551   -10826.23167764
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.85964011
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85311022 eV

  energy without entropy =     -236.85311022  energy(sigma->0) =     -236.85311022


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




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


    POTLOK:  cpu time      1.3407: real time      1.3482
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     33.4478: real time     33.7281
 BZINTS: Fermi energy:   -5.099336;  120.000000 electrons
         Band energy:-0.154087E+04;  BLOECHL correction:   -0.005987
       DOS:  cpu time      0.0100: real time      0.0101
    CHARGE:  cpu time      3.4196: real time      3.4429
    MIXING:  cpu time      0.0720: real time      0.0723
    --------------------------------------------
      LOOP:  cpu time     38.2964: real time     38.6080

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3092676E-03  (-0.4435937E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5106513 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.021688      0.505708     -0.824139 electrons x Angstroem
 Tr[quadrupol]     -1018.948050

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160027 eV
 added-field ion interaction         18.229406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47253E-02    rms(broyden)= 0.47253E-02
  rms(prec ) = 0.61913E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6936
  1.6893  0.9161  0.9161  0.7441  0.7441  0.6500  0.6500  0.8305  0.8305  0.5564
  0.5564  0.4700  0.4700  0.5402  0.5402  0.3995  0.2868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.65824317
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.54505845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20441921
  PAW double counting   =     10801.35330395   -10826.23484582
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.87069828
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85280095 eV

  energy without entropy =     -236.85280095  energy(sigma->0) =     -236.85280095


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




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


    POTLOK:  cpu time      1.3444: real time      1.3515
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.5706: real time     32.8276
 BZINTS: Fermi energy:   -5.099221;  120.000000 electrons
         Band energy:-0.154086E+04;  BLOECHL correction:   -0.006140
       DOS:  cpu time      0.0105: real time      0.0106
    CHARGE:  cpu time      3.4035: real time      3.4263
    MIXING:  cpu time      0.0727: real time      0.0731
    --------------------------------------------
      LOOP:  cpu time     37.4064: real time     37.6938

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1524949E-03  (-0.2995291E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5104455 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022108      0.505916     -0.824479 electrons x Angstroem
 Tr[quadrupol]     -1018.957144

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160159 eV
 added-field ion interaction         18.236912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38556E-02    rms(broyden)= 0.38556E-02
  rms(prec ) = 0.50405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.9164  0.9164  0.7441  0.7441  1.4487  0.6435  0.6435  0.9994  0.5647  0.5647
  0.7638  0.4748  0.4748  0.5212  0.5212  0.4012  0.3216  0.3216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.66561757
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.56011747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20440716
  PAW double counting   =     10801.36625646   -10826.24782256
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.86312986
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85295345 eV

  energy without entropy =     -236.85295345  energy(sigma->0) =     -236.85295345


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




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


    POTLOK:  cpu time      1.3429: real time      1.3501
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     31.6136: real time     31.8580
 BZINTS: Fermi energy:   -5.099261;  120.000000 electrons
         Band energy:-0.154086E+04;  BLOECHL correction:   -0.006132
       DOS:  cpu time      0.0098: real time      0.0098
    CHARGE:  cpu time      3.3856: real time      3.4087
    MIXING:  cpu time      0.0759: real time      0.0763
    --------------------------------------------
      LOOP:  cpu time     36.4326: real time     36.7078

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1389667E-04  (-0.8283750E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5104799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022134      0.505929     -0.824499 electrons x Angstroem
 Tr[quadrupol]     -1018.957356

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160167 eV
 added-field ion interaction         18.237363 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41148E-02    rms(broyden)= 0.41148E-02
  rms(prec ) = 0.53207E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7220
  0.7441  0.7441  0.9081  0.9081  1.2129  1.2129  1.0231  1.0231  0.6561  0.6561
  0.8319  0.5780  0.5780  0.4689  0.4689  0.5067  0.5067  0.3982  0.2918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.66606054
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.55960936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20437852
  PAW double counting   =     10801.36470525   -10826.24628833
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.86402142
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85293955 eV

  energy without entropy =     -236.85293955  energy(sigma->0) =     -236.85293955


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




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


    POTLOK:  cpu time      1.3511: real time      1.3589
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     32.1001: real time     32.3705
 BZINTS: Fermi energy:   -5.099327;  120.000000 electrons
         Band energy:-0.154086E+04;  BLOECHL correction:   -0.006146
       DOS:  cpu time      0.0101: real time      0.0102
    CHARGE:  cpu time      3.4471: real time      3.4729
    MIXING:  cpu time      0.1462: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time     37.0611: real time     37.3663

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4897120E-05  (-0.2046234E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5105054 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022254      0.505988     -0.824596 electrons x Angstroem
 Tr[quadrupol]     -1018.959608

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160205 eV
 added-field ion interaction         18.239513 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44390E-02    rms(broyden)= 0.44390E-02
  rms(prec ) = 0.56382E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  1.9533  1.9533  1.5269  0.7441  0.7441  0.9072  0.9072  0.6535  0.6535  0.8457
  0.8457  0.5798  0.5798  0.4701  0.4701  0.5633  0.5496  0.5496  0.3987  0.2929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.66817277
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.56236473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20431724
  PAW double counting   =     10801.36510747   -10826.24671275
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.86329972
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85294445 eV

  energy without entropy =     -236.85294445  energy(sigma->0) =     -236.85294445


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




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


    POTLOK:  cpu time      1.4649: real time      1.4745
    SETDIJ:  cpu time      0.0380: real time      0.0381
     EDDAV:  cpu time     32.3458: real time     32.6189
 BZINTS: Fermi energy:   -5.099314;  120.000000 electrons
         Band energy:-0.154086E+04;  BLOECHL correction:   -0.006228
       DOS:  cpu time      0.0105: real time      0.0106
    CHARGE:  cpu time      3.4099: real time      3.4388
    MIXING:  cpu time      0.0809: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time     37.3501: real time     37.6623

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.7908174E-04  (-0.5258471E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5104054 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022500      0.506110     -0.824794 electrons x Angstroem
 Tr[quadrupol]     -1018.963893

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160282 eV
 added-field ion interaction         18.243894 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39968E-02    rms(broyden)= 0.39968E-02
  rms(prec ) = 0.50675E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8597
  2.4227  2.4227  1.6962  0.7441  0.7441  0.9084  0.9084  0.6523  0.6523  0.7808
  0.7808  0.5846  0.5846  0.7470  0.7470  0.4701  0.4701  0.5225  0.5225  0.3985
  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67247693
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.56909499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20425233
  PAW double counting   =     10801.35968202   -10826.24132971
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.86084538
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85302353 eV

  energy without entropy =     -236.85302353  energy(sigma->0) =     -236.85302353


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




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


    POTLOK:  cpu time      1.3509: real time      1.3606
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     34.9090: real time     35.2152
 BZINTS: Fermi energy:   -5.099193;  120.000000 electrons
         Band energy:-0.154086E+04;  BLOECHL correction:   -0.006345
       DOS:  cpu time      0.0105: real time      0.0105
    CHARGE:  cpu time      3.4038: real time      3.4264
    MIXING:  cpu time      0.0851: real time      0.0856
    --------------------------------------------
      LOOP:  cpu time     39.7642: real time     40.1031

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1303483E-03  (-0.8379821E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022722      0.506220     -0.824974 electrons x Angstroem
 Tr[quadrupol]     -1018.967052

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160351 eV
 added-field ion interaction         18.247872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27133E-02    rms(broyden)= 0.27133E-02
  rms(prec ) = 0.35620E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8898
  2.8206  2.8206  1.6930  0.7441  0.7441  0.9090  0.9090  0.6520  0.6520  0.8380
  0.8380  0.8028  0.8028  0.5864  0.5864  0.4697  0.4697  0.5356  0.5356  0.3986
  0.4740  0.2928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67638472
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.57653169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20423417
  PAW double counting   =     10801.36309686   -10826.24476704
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.85740616
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85315388 eV

  energy without entropy =     -236.85315388  energy(sigma->0) =     -236.85315388


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




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


    POTLOK:  cpu time      1.3530: real time      1.3612
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.1265: real time     32.3731
 BZINTS: Fermi energy:   -5.099135;  120.000000 electrons
         Band energy:-0.154085E+04;  BLOECHL correction:   -0.006374
       DOS:  cpu time      0.0096: real time      0.0096
    CHARGE:  cpu time      3.4087: real time      3.4318
    MIXING:  cpu time      0.0882: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time     36.9908: real time     37.2698

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3005174E-04  (-0.1659886E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101571 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022825      0.506271     -0.825057 electrons x Angstroem
 Tr[quadrupol]     -1018.968301

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160384 eV
 added-field ion interaction         18.249696 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25924E-02    rms(broyden)= 0.25924E-02
  rms(prec ) = 0.33883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9322
  3.1908  3.1908  1.6473  0.7441  0.7441  0.9091  0.9091  0.6521  0.6521  0.9016
  0.9016  0.9667  0.5838  0.5838  0.7600  0.7090  0.7090  0.4700  0.4700  0.5275
  0.5275  0.3986  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67817735
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.58150918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20430328
  PAW double counting   =     10801.36031516   -10826.24199631
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.85430950
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85318393 eV

  energy without entropy =     -236.85318393  energy(sigma->0) =     -236.85318393


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




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


    POTLOK:  cpu time      1.3542: real time      1.3616
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     30.9406: real time     31.1802
 BZINTS: Fermi energy:   -5.099020;  120.000000 electrons
         Band energy:-0.154085E+04;  BLOECHL correction:   -0.006424
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      3.4233: real time      3.4500
    MIXING:  cpu time      0.0889: real time      0.0895
    --------------------------------------------
      LOOP:  cpu time     35.8232: real time     36.0975

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.7326440E-04  (-0.1177041E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048574 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022954      0.506335     -0.825161 electrons x Angstroem
 Tr[quadrupol]     -1018.970238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160424 eV
 added-field ion interaction         18.251994 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19213E-01    rms(broyden)= 0.19213E-01
  rms(prec ) = 0.25081E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9428
  3.6165  3.6165  0.7441  0.7441  0.9091  0.9091  1.4394  1.4394  0.6521  0.6521
  0.8342  0.8342  0.5858  0.5858  0.8414  0.4697  0.4697  0.6455  0.6455  0.5287
  0.5287  0.3985  0.2928  0.2429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68043518
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.58889912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20439265
  PAW double counting   =     10801.36587314   -10826.24754523
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.84934907
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85325719 eV

  energy without entropy =     -236.85325719  energy(sigma->0) =     -236.85325719


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




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


    POTLOK:  cpu time      1.3468: real time      1.3557
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     31.9394: real time     32.2008
 BZINTS: Fermi energy:   -5.099215;  120.000000 electrons
         Band energy:-0.154088E+04;  BLOECHL correction:   -0.006267
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      3.4151: real time      3.4385
    MIXING:  cpu time      0.0974: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time     36.8128: real time     37.1071

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1617458E-03  (-0.2218593E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102155 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022302      0.506012     -0.824635 electrons x Angstroem
 Tr[quadrupol]     -1018.951411

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160220 eV
 added-field ion interaction         18.240362 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24596E-02    rms(broyden)= 0.24593E-02
  rms(prec ) = 0.35299E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9607
  3.7682  3.7682  1.8195  0.7441  0.7441  0.9092  0.9092  1.1023  0.6518  0.6518
  0.8240  0.8240  0.6882  0.6882  0.7748  0.7748  0.5794  0.5794  0.4702  0.4702
  0.5718  0.5068  0.5068  0.3986  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.66900676
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.54865949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20422081
  PAW double counting   =     10801.35216049   -10826.23379791
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.87786137
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85309545 eV

  energy without entropy =     -236.85309545  energy(sigma->0) =     -236.85309545


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




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


    POTLOK:  cpu time      1.3518: real time      1.3597
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     30.5470: real time     30.8357
 BZINTS: Fermi energy:   -5.099186;  120.000000 electrons
         Band energy:-0.154087E+04;  BLOECHL correction:   -0.006329
       DOS:  cpu time      0.0094: real time      0.0094
    CHARGE:  cpu time      3.4156: real time      3.4397
    MIXING:  cpu time      0.0999: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time     35.4285: real time     35.7502

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.5766874E-04  (-0.1835345E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101651 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022573      0.506146     -0.824854 electrons x Angstroem
 Tr[quadrupol]     -1018.955814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160305 eV
 added-field ion interaction         18.245208 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23659E-02    rms(broyden)= 0.23659E-02
  rms(prec ) = 0.32694E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9996
  3.9013  3.9013  1.8133  1.8133  0.7441  0.7441  0.9093  0.9093  1.0108  1.0108
  0.6519  0.6519  0.8306  0.8306  0.6158  0.6158  0.5680  0.5680  0.4703  0.4703
  0.6703  0.5683  0.5142  0.5142  0.3986  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67376790
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.55772330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20427357
  PAW double counting   =     10801.35524125   -10826.23690136
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.87364644
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85315312 eV

  energy without entropy =     -236.85315312  energy(sigma->0) =     -236.85315312


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




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


    POTLOK:  cpu time      1.3496: real time      1.3572
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     31.1569: real time     31.4334
 BZINTS: Fermi energy:   -5.099199;  120.000000 electrons
         Band energy:-0.154087E+04;  BLOECHL correction:   -0.006326
       DOS:  cpu time      0.0100: real time      0.0101
    CHARGE:  cpu time      3.4361: real time      3.4646
    MIXING:  cpu time      0.1058: real time      0.1065
    --------------------------------------------
      LOOP:  cpu time     36.0633: real time     36.3767

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.7652030E-05  (-0.6254402E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101960 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022641      0.506180     -0.824908 electrons x Angstroem
 Tr[quadrupol]     -1018.955767

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160326 eV
 added-field ion interaction         18.246416 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26176E-02    rms(broyden)= 0.26176E-02
  rms(prec ) = 0.35040E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0171
  3.8772  3.8772  2.1946  2.1946  0.7441  0.7441  0.9092  0.9092  0.6519  0.6519
  0.9693  0.9693  0.9551  0.9551  0.6115  0.6115  0.5791  0.5791  0.4701  0.4701
  0.6460  0.6460  0.5496  0.5017  0.5017  0.3986  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67495432
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.55987401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20433368
  PAW double counting   =     10801.35713592   -10826.23879618
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.87273444
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85314546 eV

  energy without entropy =     -236.85314546  energy(sigma->0) =     -236.85314546


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




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


    POTLOK:  cpu time      1.3494: real time      1.3578
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.0634: real time     32.3435
 BZINTS: Fermi energy:   -5.099141;  120.000000 electrons
         Band energy:-0.154087E+04;  BLOECHL correction:   -0.006382
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      3.4265: real time      3.4486
    MIXING:  cpu time      0.1099: real time      0.1104
    --------------------------------------------
      LOOP:  cpu time     36.9632: real time     37.2743

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.6164178E-04  (-0.5525464E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101035 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022786      0.506252     -0.825026 electrons x Angstroem
 Tr[quadrupol]     -1018.956723

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160371 eV
 added-field ion interaction         18.249006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21963E-02    rms(broyden)= 0.21963E-02
  rms(prec ) = 0.29807E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0282
  3.7839  3.7839  2.5091  2.5091  0.7441  0.7441  0.9092  0.9092  1.0689  1.0689
  0.6516  0.6516  0.8448  0.8448  0.6924  0.6924  0.5807  0.5807  0.6955  0.6955
  0.4701  0.4701  0.5884  0.5884  0.5098  0.5098  0.3986  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67749958
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.56404461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20437181
  PAW double counting   =     10801.35967622   -10826.24133885
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.87120653
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85320711 eV

  energy without entropy =     -236.85320711  energy(sigma->0) =     -236.85320711


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




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


    POTLOK:  cpu time      1.3508: real time      1.3582
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     30.4542: real time     31.2334
 BZINTS: Fermi energy:   -5.099118;  120.000000 electrons
         Band energy:-0.154087E+04;  BLOECHL correction:   -0.006415
       DOS:  cpu time      0.0106: real time      0.0107
    CHARGE:  cpu time      3.4104: real time      3.4332
    MIXING:  cpu time      0.1134: real time      0.1139
    --------------------------------------------
      LOOP:  cpu time     35.3451: real time     36.1551

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3503866E-04  (-0.7499800E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100537 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022890      0.506303     -0.825109 electrons x Angstroem
 Tr[quadrupol]     -1018.956351

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160404 eV
 added-field ion interaction         18.250858 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19932E-02    rms(broyden)= 0.19932E-02
  rms(prec ) = 0.27148E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0403
  3.7266  3.7266  2.7845  2.7845  0.7441  0.7441  0.9092  0.9092  0.8811  0.8811
  0.6517  0.6517  1.0080  1.0080  0.7018  0.7018  0.8086  0.8086  0.5788  0.5788
  0.4702  0.4702  0.6881  0.6881  0.5585  0.5070  0.5070  0.3986  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67931897
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.56602824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20439782
  PAW double counting   =     10801.35949552   -10826.24115809
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.87110338
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85324214 eV

  energy without entropy =     -236.85324214  energy(sigma->0) =     -236.85324214


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




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


    POTLOK:  cpu time      1.3516: real time      1.3592
    SETDIJ:  cpu time      0.0062: real time      0.0062
     EDDAV:  cpu time     31.4897: real time     31.7422
 BZINTS: Fermi energy:   -5.099114;  120.000000 electrons
         Band energy:-0.154087E+04;  BLOECHL correction:   -0.006424
       DOS:  cpu time      0.0102: real time      0.0102
    CHARGE:  cpu time      3.4019: real time      3.4261
    MIXING:  cpu time      0.1200: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time     36.3795: real time     36.6646

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2656135E-04  (-0.1602973E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048537 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022995      0.506355     -0.825194 electrons x Angstroem
 Tr[quadrupol]     -1018.955632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160437 eV
 added-field ion interaction         18.252742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19249E-01    rms(broyden)= 0.19249E-01
  rms(prec ) = 0.25116E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0602
  3.8454  3.8454  3.3681  2.5647  0.7441  0.7441  0.9092  0.9092  0.6517  0.6517
  1.0059  1.0059  0.7431  0.7431  0.8451  0.8451  0.9687  0.8417  0.8417  0.5794
  0.5794  0.4702  0.4702  0.6862  0.6862  0.5555  0.5062  0.5062  0.3986  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68116941
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.56775736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20442176
  PAW double counting   =     10801.35874736   -10826.24041023
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.87127492
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85326871 eV

  energy without entropy =     -236.85326871  energy(sigma->0) =     -236.85326871


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




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


    POTLOK:  cpu time      1.3473: real time      1.3543
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     30.3856: real time     30.6221
 BZINTS: Fermi energy:   -5.099326;  120.000000 electrons
         Band energy:-0.154089E+04;  BLOECHL correction:   -0.006232
       DOS:  cpu time      0.0101: real time      0.0102
    CHARGE:  cpu time      3.4251: real time      3.4479
    MIXING:  cpu time      0.1282: real time      0.1294
    --------------------------------------------
      LOOP:  cpu time     35.3031: real time     35.5706

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.2098730E-03  (-0.2418818E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102882 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022284      0.506003     -0.824621 electrons x Angstroem
 Tr[quadrupol]     -1018.943666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160214 eV
 added-field ion interaction         18.240055 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28178E-02    rms(broyden)= 0.28175E-02
  rms(prec ) = 0.39131E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0296
  3.8448  3.8448  3.2698  2.6428  0.7441  0.7441  0.9092  0.9092  0.6517  0.6517
  1.0043  1.0043  0.9740  0.8736  0.8736  0.7285  0.7285  0.8386  0.8386  0.5792
  0.5792  0.0860  0.4702  0.4702  0.7162  0.6774  0.5587  0.5064  0.5064  0.3986
  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.66870570
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.53397564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20423940
  PAW double counting   =     10801.35022159   -10826.23186627
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.89221889
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85305883 eV

  energy without entropy =     -236.85305883  energy(sigma->0) =     -236.85305883


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




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


    POTLOK:  cpu time      1.3465: real time      1.3535
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     30.1524: real time     30.3891
 BZINTS: Fermi energy:   -5.099254;  120.000000 electrons
         Band energy:-0.154089E+04;  BLOECHL correction:   -0.006370
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      3.4226: real time      3.4457
    MIXING:  cpu time      0.1276: real time      0.1283
    --------------------------------------------
      LOOP:  cpu time     35.0644: real time     35.3319

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1387491E-03  (-0.4773932E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101230 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022780      0.506249     -0.825021 electrons x Angstroem
 Tr[quadrupol]     -1018.945581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160370 eV
 added-field ion interaction         18.248901 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22773E-02    rms(broyden)= 0.22773E-02
  rms(prec ) = 0.30859E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0477
  3.8600  3.8600  3.5163  2.3378  0.7441  0.7441  0.9091  0.9091  1.1733  1.1733
  0.7821  0.7821  0.6518  0.6518  0.9665  0.9665  0.8187  0.8187  0.7986  0.7986
  0.6482  0.6482  0.5786  0.5786  0.4702  0.4702  0.5834  0.5834  0.5066  0.5066
  0.3986  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67739585
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.54480691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20434529
  PAW double counting   =     10801.35370097   -10826.23536199
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.89030605
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85319758 eV

  energy without entropy =     -236.85319758  energy(sigma->0) =     -236.85319758


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




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


    POTLOK:  cpu time      1.3481: real time      1.3561
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.2308: real time     32.5303
 BZINTS: Fermi energy:   -5.099231;  120.000000 electrons
         Band energy:-0.154089E+04;  BLOECHL correction:   -0.006406
       DOS:  cpu time      0.0102: real time      0.0103
    CHARGE:  cpu time      3.4090: real time      3.4327
    MIXING:  cpu time      0.1341: real time      0.1347
    --------------------------------------------
      LOOP:  cpu time     37.1369: real time     37.4688

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3818189E-04  (-0.1091681E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100711 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022903      0.506310     -0.825120 electrons x Angstroem
 Tr[quadrupol]     -1018.945227

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160408 eV
 added-field ion interaction         18.251097 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20765E-02    rms(broyden)= 0.20765E-02
  rms(prec ) = 0.28146E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0620
  3.9367  3.9367  3.8894  1.8463  1.8463  0.7441  0.7441  0.9091  0.9091  0.7979
  0.7979  1.0965  1.0965  0.6518  0.6518  0.8983  0.8983  0.9215  0.6528  0.6528
  0.5782  0.5782  0.7693  0.7693  0.4701  0.4701  0.7174  0.3986  0.5070  0.5070
  0.5553  0.5553  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67955378
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.54741134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20438603
  PAW double counting   =     10801.35586419   -10826.23752384
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.88993985
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85323576 eV

  energy without entropy =     -236.85323576  energy(sigma->0) =     -236.85323576


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




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


    POTLOK:  cpu time      1.3497: real time      1.3579
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.3698: real time     32.6519
 BZINTS: Fermi energy:   -5.099247;  120.000000 electrons
         Band energy:-0.154089E+04;  BLOECHL correction:   -0.006415
       DOS:  cpu time      0.0109: real time      0.0110
    CHARGE:  cpu time      3.4268: real time      3.4494
    MIXING:  cpu time      0.1402: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time     37.3023: real time     37.6159

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.7775096E-05  (-0.9472325E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100603 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022962      0.506338     -0.825167 electrons x Angstroem
 Tr[quadrupol]     -1018.943836

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160426 eV
 added-field ion interaction         18.252137 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20740E-02    rms(broyden)= 0.20740E-02
  rms(prec ) = 0.27826E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0647
  4.3279  3.9184  3.9184  1.8664  1.8664  0.7441  0.7441  0.9091  0.9091  1.3913
  0.7758  0.7758  0.9627  0.9627  0.6518  0.6518  0.9400  0.9400  0.6609  0.6609
  0.5783  0.5783  0.7099  0.7099  0.4702  0.4702  0.6032  0.6032  0.6041  0.5904
  0.5062  0.5062  0.3986  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68057502
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.54754403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20440292
  PAW double counting   =     10801.35556241   -10826.23722053
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.89085460
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85324354 eV

  energy without entropy =     -236.85324354  energy(sigma->0) =     -236.85324354


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




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


    POTLOK:  cpu time      1.3497: real time      1.3565
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     31.3088: real time     31.5581
 BZINTS: Fermi energy:   -5.099247;  120.000000 electrons
         Band energy:-0.154089E+04;  BLOECHL correction:   -0.006421
       DOS:  cpu time      0.0102: real time      0.0102
    CHARGE:  cpu time      3.4020: real time      3.4241
    MIXING:  cpu time      0.1432: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time     36.2188: real time     36.4979

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5716237E-04  (-0.4277430E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048590 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023115      0.506415     -0.825291 electrons x Angstroem
 Tr[quadrupol]     -1018.942875

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160475 eV
 added-field ion interaction         18.254878 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19211E-01    rms(broyden)= 0.19211E-01
  rms(prec ) = 0.25072E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0922
  5.1025  3.8805  3.8805  2.1766  1.7368  1.7368  0.7441  0.7441  0.9091  0.9091
  0.7741  0.7741  1.0011  1.0011  0.6518  0.6518  0.9103  0.9103  0.6662  0.6662
  0.5781  0.5781  0.6997  0.6997  0.7025  0.7025  0.4701  0.4701  0.6521  0.3986
  0.5711  0.5711  0.5068  0.5068  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68326800
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.55001321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20441811
  PAW double counting   =     10801.35669065   -10826.23835415
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.89114536
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330070 eV

  energy without entropy =     -236.85330070  energy(sigma->0) =     -236.85330070


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




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


    POTLOK:  cpu time      1.3433: real time      1.3513
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     32.6018: real time     32.8656
 BZINTS: Fermi energy:   -5.099359;  120.000000 electrons
         Band energy:-0.154091E+04;  BLOECHL correction:   -0.006205
       DOS:  cpu time      0.0099: real time      0.0099
    CHARGE:  cpu time      3.4161: real time      3.4386
    MIXING:  cpu time      0.1479: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time     37.5240: real time     37.8192

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2606107E-03  (-0.2847680E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5103031 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022177      0.505950     -0.824534 electrons x Angstroem
 Tr[quadrupol]     -1018.938139

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160180 eV
 added-field ion interaction         18.238133 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28558E-02    rms(broyden)= 0.28555E-02
  rms(prec ) = 0.40114E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0645
  5.0893  3.8796  3.8796  2.1842  1.7290  1.7290  0.7441  0.7441  0.9091  0.9091
  0.7765  0.7765  1.0059  1.0059  0.6518  0.6518  0.9196  0.9196  0.6658  0.6658
  0.0684  0.5781  0.5781  0.6971  0.6971  0.7124  0.7124  0.4701  0.4701  0.6546
  0.5721  0.5721  0.5068  0.5068  0.3986  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.66681679
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.51921030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20422180
  PAW double counting   =     10801.34770237   -10826.22934448
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.90506153
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85304009 eV

  energy without entropy =     -236.85304009  energy(sigma->0) =     -236.85304009


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




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


    POTLOK:  cpu time      1.3463: real time      1.3544
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     29.4092: real time     29.6688
 BZINTS: Fermi energy:   -5.099379;  120.000000 electrons
         Band energy:-0.154091E+04;  BLOECHL correction:   -0.006379
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      3.4051: real time      3.4294
    MIXING:  cpu time      0.1535: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time     34.3292: real time     34.6221

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1686917E-03  (-0.1100818E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022872      0.506294     -0.825095 electrons x Angstroem
 Tr[quadrupol]     -1018.935344

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160399 eV
 added-field ion interaction         18.250548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23208E-02    rms(broyden)= 0.23208E-02
  rms(prec ) = 0.31064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0877
  5.6247  3.8875  3.8875  2.0938  1.9430  1.4918  0.7441  0.7441  0.9091  0.9091
  0.8428  0.8428  0.6110  0.6110  1.0145  1.0145  0.6518  0.6518  0.9538  0.9538
  0.6589  0.6589  0.5781  0.5781  0.6979  0.6979  0.7445  0.7445  0.4701  0.4701
  0.7002  0.5797  0.5797  0.5066  0.5066  0.3986  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67901404
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.52889179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20433420
  PAW double counting   =     10801.35226383   -10826.23392338
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.90784095
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85320878 eV

  energy without entropy =     -236.85320878  energy(sigma->0) =     -236.85320878


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




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


    POTLOK:  cpu time      1.3507: real time      1.3577
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.0167: real time     33.2751
 BZINTS: Fermi energy:   -5.099382;  120.000000 electrons
         Band energy:-0.154091E+04;  BLOECHL correction:   -0.006419
       DOS:  cpu time      0.0100: real time      0.0101
    CHARGE:  cpu time      3.4126: real time      3.4344
    MIXING:  cpu time      0.1609: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time     37.9556: real time     38.2436

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.5949897E-04  (-0.1550699E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048689 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023072      0.506393     -0.825256 electrons x Angstroem
 Tr[quadrupol]     -1018.933376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160461 eV
 added-field ion interaction         18.254113 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19133E-01    rms(broyden)= 0.19132E-01
  rms(prec ) = 0.24989E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1064
  6.0487  3.8941  3.8941  2.3961  2.0253  1.3988  0.7441  0.7441  0.9091  0.9091
  0.9005  0.9005  0.7345  0.7345  1.0410  1.0410  0.6518  0.6518  1.0019  1.0019
  0.6588  0.6588  0.5780  0.5780  0.7450  0.7450  0.4701  0.4701  0.6667  0.6667
  0.6648  0.6648  0.3986  0.5735  0.5735  0.5066  0.5066  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68251610
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.53217805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20438411
  PAW double counting   =     10801.35473798   -10826.23639812
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.90816556
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85326828 eV

  energy without entropy =     -236.85326828  energy(sigma->0) =     -236.85326828


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




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


    POTLOK:  cpu time      1.3438: real time      1.3512
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     31.5106: real time     31.7605
 BZINTS: Fermi energy:   -5.099487;  120.000000 electrons
         Band energy:-0.154092E+04;  BLOECHL correction:   -0.006203
       DOS:  cpu time      0.0098: real time      0.0099
    CHARGE:  cpu time      3.4201: real time      3.4433
    MIXING:  cpu time      0.1673: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time     36.4564: real time     36.7377

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.2286244E-03  (-0.2826381E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5103150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022219      0.505971     -0.824568 electrons x Angstroem
 Tr[quadrupol]     -1018.928695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160194 eV
 added-field ion interaction         18.238891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29116E-02    rms(broyden)= 0.29113E-02
  rms(prec ) = 0.40668E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0858
  5.8926  3.9010  3.9010  2.4294  1.9444  1.5035  0.7441  0.7441  0.9091  0.9091
  0.9380  0.9380  0.7953  0.7953  1.0471  1.0471  0.6517  0.6517  0.9727  0.9727
  0.6589  0.6589  0.5781  0.5781  0.7506  0.7506  0.7038  0.7038  0.4701  0.4701
  0.5844  0.5844  0.5777  0.5065  0.5065  0.3986  0.2927  0.4416  0.4416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.66756225
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.50295330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419249
  PAW double counting   =     10801.34757134   -10826.22921620
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.92203149
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85303966 eV

  energy without entropy =     -236.85303966  energy(sigma->0) =     -236.85303966


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




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


    POTLOK:  cpu time      1.3481: real time      1.3551
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     29.2186: real time     29.4477
 BZINTS: Fermi energy:   -5.099469;  120.000000 electrons
         Band energy:-0.154092E+04;  BLOECHL correction:   -0.006400
       DOS:  cpu time      0.0100: real time      0.0101
    CHARGE:  cpu time      3.4198: real time      3.4470
    MIXING:  cpu time      0.1726: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time     34.1757: real time     34.4402

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1968307E-03  (-0.1062715E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022950      0.506333     -0.825158 electrons x Angstroem
 Tr[quadrupol]     -1018.926011

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160423 eV
 added-field ion interaction         18.251939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21216E-02    rms(broyden)= 0.21216E-02
  rms(prec ) = 0.28725E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1218
  6.5129  3.8996  3.8996  2.5642  1.7086  1.1663  1.1663  0.7441  0.7441  1.5018
  0.9095  0.9095  0.8343  0.8343  1.0252  1.0252  1.0934  1.0934  0.6517  0.6517
  0.6624  0.6624  0.6265  0.6265  0.5780  0.5780  0.6992  0.6992  0.7670  0.7670
  0.4701  0.4701  0.7351  0.7351  0.3986  0.5773  0.5773  0.5065  0.5065  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68038076
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.51472168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20433308
  PAW double counting   =     10801.35359152   -10826.23524882
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.92340662
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85323649 eV

  energy without entropy =     -236.85323649  energy(sigma->0) =     -236.85323649


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




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


    POTLOK:  cpu time      1.3471: real time      1.3559
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     33.4096: real time     33.6787
 BZINTS: Fermi energy:   -5.099481;  120.000000 electrons
         Band energy:-0.154092E+04;  BLOECHL correction:   -0.006425
       DOS:  cpu time      0.0112: real time      0.0113
    CHARGE:  cpu time      3.4529: real time      3.4765
    MIXING:  cpu time      0.1797: real time      0.1806
    --------------------------------------------
      LOOP:  cpu time     38.4061: real time     38.7084

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3437254E-04  (-0.7662826E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048585 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023079      0.506396     -0.825261 electrons x Angstroem
 Tr[quadrupol]     -1018.924220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160463 eV
 added-field ion interaction         18.254225 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19236E-01    rms(broyden)= 0.19236E-01
  rms(prec ) = 0.25095E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1254
  6.7479  3.8882  3.8882  2.5347  2.1806  1.2154  1.2154  0.7441  0.7441  0.9094
  0.9094  1.3560  0.8287  0.8287  1.0659  1.0659  1.0961  1.0961  0.6517  0.6517
  0.6584  0.6584  0.6377  0.6377  0.5780  0.5780  0.7017  0.7017  0.7786  0.7786
  0.7158  0.7158  0.4701  0.4701  0.5803  0.5803  0.5755  0.5065  0.5065  0.3986
  0.2927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68262656
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.51638957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20436728
  PAW double counting   =     10801.35496892   -10826.23662846
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.92405086
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85327086 eV

  energy without entropy =     -236.85327086  energy(sigma->0) =     -236.85327086


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




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


    POTLOK:  cpu time      1.3508: real time      1.3597
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     30.1359: real time     30.3793
 BZINTS: Fermi energy:   -5.099603;  120.000000 electrons
         Band energy:-0.154094E+04;  BLOECHL correction:   -0.006217
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      3.4071: real time      3.4289
    MIXING:  cpu time      0.1842: real time      0.1852
    --------------------------------------------
      LOOP:  cpu time     35.0933: real time     35.3684

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.2154411E-03  (-0.2609836E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5103053 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022316      0.506019     -0.824647 electrons x Angstroem
 Tr[quadrupol]     -1018.919134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160224 eV
 added-field ion interaction         18.240625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28899E-02    rms(broyden)= 0.28896E-02
  rms(prec ) = 0.40142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1007
  6.3159  3.9076  3.9076  2.4211  2.4211  1.2105  1.2105  0.7441  0.7441  0.9094
  0.9094  1.3755  0.8249  0.8249  1.1170  1.1170  1.0608  1.0608  0.6517  0.6517
  0.6575  0.6575  0.7943  0.7943  0.7185  0.7185  0.5780  0.5780  0.6019  0.6019
  0.7086  0.7086  0.4701  0.4701  0.5761  0.5761  0.5065  0.5065  0.3986  0.2927
  0.4645  0.4645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.66926594
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.48898109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419699
  PAW double counting   =     10801.34863237   -10826.23027760
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.93772730
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85305542 eV

  energy without entropy =     -236.85305542  energy(sigma->0) =     -236.85305542


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




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


    POTLOK:  cpu time      1.3463: real time      1.3538
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     29.3017: real time     29.5308
 BZINTS: Fermi energy:   -5.099587;  120.000000 electrons
         Band energy:-0.154094E+04;  BLOECHL correction:   -0.006393
       DOS:  cpu time      0.0097: real time      0.0097
    CHARGE:  cpu time      3.4235: real time      3.4462
    MIXING:  cpu time      0.1880: real time      0.1889
    --------------------------------------------
      LOOP:  cpu time     34.2745: real time     34.5347

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.1759844E-03  (-0.8500711E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100962 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022968      0.506342     -0.825173 electrons x Angstroem
 Tr[quadrupol]     -1018.916664

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160429 eV
 added-field ion interaction         18.252261 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21890E-02    rms(broyden)= 0.21889E-02
  rms(prec ) = 0.29552E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1237
  6.9401  3.9166  3.9166  2.5146  2.1189  1.2270  1.2270  0.7441  0.7441  0.9094
  0.9094  1.3780  0.8211  0.8211  1.1919  1.1919  1.1129  1.1129  0.6517  0.6517
  0.8463  0.8463  0.6578  0.6578  0.7207  0.7207  0.7870  0.7870  0.7487  0.7487
  0.5781  0.5781  0.4701  0.4701  0.6720  0.5795  0.5795  0.5065  0.5065  0.3986
  0.2927  0.5332  0.5332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68069659
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.49957906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20432744
  PAW double counting   =     10801.35331312   -10826.23496963
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.93885512
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85323140 eV

  energy without entropy =     -236.85323140  energy(sigma->0) =     -236.85323140


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




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


    POTLOK:  cpu time      1.3478: real time      1.3549
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.3478: real time     33.6053
 BZINTS: Fermi energy:   -5.099592;  120.000000 electrons
         Band energy:-0.154094E+04;  BLOECHL correction:   -0.006428
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      3.4092: real time      3.4322
    MIXING:  cpu time      0.1983: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time     38.3184: real time     38.6075

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3802951E-04  (-0.3697704E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5072948 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023089      0.506401     -0.825270 electrons x Angstroem
 Tr[quadrupol]     -1018.915116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160466 eV
 added-field ion interaction         18.254406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93086E-02    rms(broyden)= 0.93086E-02
  rms(prec ) = 0.12088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1515
  7.0127  3.9261  3.9261  3.1962  2.0392  2.0392  1.2436  1.2436  0.7441  0.7441
  0.9094  0.9094  1.2794  1.2794  0.8206  0.8206  0.9677  0.9677  0.6517  0.6517
  0.9670  0.9670  0.6578  0.6578  0.8866  0.8866  0.5781  0.5781  0.6783  0.6783
  0.7490  0.7490  0.4701  0.4701  0.6973  0.6973  0.5798  0.5798  0.5065  0.5065
  0.3986  0.2927  0.5295  0.5295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68280464
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.50111740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20435505
  PAW double counting   =     10801.35493502   -10826.23659366
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.93948835
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85326943 eV

  energy without entropy =     -236.85326943  energy(sigma->0) =     -236.85326943


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




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


    POTLOK:  cpu time      1.3478: real time      1.3549
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     30.8437: real time     31.1035
 BZINTS: Fermi energy:   -5.099659;  120.000000 electrons
         Band energy:-0.154095E+04;  BLOECHL correction:   -0.006335
       DOS:  cpu time      0.0094: real time      0.0094
    CHARGE:  cpu time      3.4251: real time      3.4472
    MIXING:  cpu time      0.1827: real time      0.1839
    --------------------------------------------
      LOOP:  cpu time     35.8135: real time     36.1039

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.9397887E-04  (-0.6289140E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101600 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022753      0.506235     -0.824999 electrons x Angstroem
 Tr[quadrupol]     -1018.911904

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160361 eV
 added-field ion interaction         18.248415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23656E-02    rms(broyden)= 0.23655E-02
  rms(prec ) = 0.32593E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3843
  7.2078  6.8134  2.8729  2.8729  2.9830  2.5944  1.9674  1.9674  1.7361  1.7361
  1.0430  1.0430  0.6552  0.6552  0.0515  0.0000  0.9315  0.9315  1.1654  1.1654
  1.2422  1.2422  0.8898  0.8898  0.5872  0.5872  0.4973  0.4973  0.8691  0.8691
  0.4448  0.7321  0.7321  0.6650  0.6650  0.6760  0.6760  0.7765  0.7471  0.6948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67691858
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.48774676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20427557
  PAW double counting   =     10801.35211024   -10826.23376312
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.94680522
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85317545 eV

  energy without entropy =     -236.85317545  energy(sigma->0) =     -236.85317545


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




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


    POTLOK:  cpu time      1.3486: real time      1.3559
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.2341: real time     29.4968
 BZINTS: Fermi energy:   -5.099687;  120.000000 electrons
         Band energy:-0.154095E+04;  BLOECHL correction:   -0.006413
       DOS:  cpu time      0.0100: real time      0.0101
    CHARGE:  cpu time      3.4431: real time      3.4711
    MIXING:  cpu time      0.1775: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time     34.2181: real time     34.5175

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.7699186E-04  (-0.3279634E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100738 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023086      0.506400     -0.825267 electrons x Angstroem
 Tr[quadrupol]     -1018.909497

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160465 eV
 added-field ion interaction         18.254355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21430E-02    rms(broyden)= 0.21430E-02
  rms(prec ) = 0.28644E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3850
  7.2820  7.0788  3.4575  2.9388  2.9388  2.1012  2.1012  2.3231  1.7058  1.7058
  0.2929  1.0665  1.0665  0.2627  0.2627  0.0001  0.9515  0.9515  1.3176  1.3176
  0.7186  0.7186  0.9453  0.9453  1.0696  1.0696  0.3425  0.9245  0.9245  0.5473
  0.5473  0.7034  0.7034  0.6080  0.6080  0.7328  0.7328  0.5974  0.6762  0.7892
  0.7597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68275464
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.49253307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20434333
  PAW double counting   =     10801.35440434   -10826.23606317
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.94799379
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85325245 eV

  energy without entropy =     -236.85325245  energy(sigma->0) =     -236.85325245


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




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


    POTLOK:  cpu time      1.3557: real time      1.3654
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     33.0216: real time     33.3008
 BZINTS: Fermi energy:   -5.099701;  120.000000 electrons
         Band energy:-0.154095E+04;  BLOECHL correction:   -0.006422
       DOS:  cpu time      0.0112: real time      0.0112
    CHARGE:  cpu time      3.4110: real time      3.4333
    MIXING:  cpu time      0.1871: real time      0.1885
    --------------------------------------------
      LOOP:  cpu time     37.9915: real time     38.3042

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2587453E-04  (-0.1393469E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048637 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023161      0.506437     -0.825328 electrons x Angstroem
 Tr[quadrupol]     -1018.908480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160489 eV
 added-field ion interaction         18.255703 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19173E-01    rms(broyden)= 0.19173E-01
  rms(prec ) = 0.25031E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3988
  7.1231  7.5479  4.0257  2.9512  2.9512  2.1456  2.1456  2.1844  1.9810  1.5666
  1.5666  0.4464  1.1162  1.1162  0.7865  0.7865  0.2369  0.2369  1.2584  1.2584
  0.0002  0.8591  0.8591  0.9441  0.9441  0.9508  0.8939  0.8939  0.7208  0.7208
  0.5613  0.5613  0.5429  0.5429  0.8432  0.7265  0.7265  0.5023  0.5023  0.6124
  0.7055  0.7055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68407880
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.49340316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20434832
  PAW double counting   =     10801.35436658   -10826.23602778
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.94847633
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85327832 eV

  energy without entropy =     -236.85327832  energy(sigma->0) =     -236.85327832


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




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


    POTLOK:  cpu time      1.3485: real time      1.3558
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     30.3649: real time     30.6229
 BZINTS: Fermi energy:   -5.099835;  120.000000 electrons
         Band energy:-0.154096E+04;  BLOECHL correction:   -0.006237
       DOS:  cpu time      0.0102: real time      0.0102
    CHARGE:  cpu time      3.4295: real time      3.4562
    MIXING:  cpu time      0.1935: real time      0.1944
    --------------------------------------------
      LOOP:  cpu time     35.3514: real time     35.6445

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.2050218E-03  (-0.2145336E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5103183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022525      0.506123     -0.824815 electrons x Angstroem
 Tr[quadrupol]     -1018.904229

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160290 eV
 added-field ion interaction         18.244357 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30895E-02    rms(broyden)= 0.30892E-02
  rms(prec ) = 0.41521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3703
  7.5117  5.8094  4.3393  2.8193  2.8193  1.6568  1.9737  1.9737  2.2097  2.2097
  1.6344  1.6344  1.1589  1.1589  0.9691  0.9691  0.1735  0.1735  1.2153  1.2153
  0.0002  0.6798  0.6798  0.9334  0.9334  0.9374  0.9374  0.9795  0.4822  0.4822
  0.5473  0.5473  0.7627  0.7627  0.5207  0.5207  0.4796  0.8276  0.5327  0.6692
  0.6692  0.7075  0.7075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67293163
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.47033213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420538
  PAW double counting   =     10801.34735283   -10826.22900105
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.96006522
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85307330 eV

  energy without entropy =     -236.85307330  energy(sigma->0) =     -236.85307330


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




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


    POTLOK:  cpu time      1.3511: real time      1.3582
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     29.6037: real time     29.8349
 BZINTS: Fermi energy:   -5.099806;  120.000000 electrons
         Band energy:-0.154096E+04;  BLOECHL correction:   -0.006407
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      3.3984: real time      3.4208
    MIXING:  cpu time      0.2000: real time      0.2009
    --------------------------------------------
      LOOP:  cpu time     34.5704: real time     34.8322

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1757665E-03  (-0.6812565E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100887 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023100      0.506407     -0.825278 electrons x Angstroem
 Tr[quadrupol]     -1018.901670

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160470 eV
 added-field ion interaction         18.254601 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22104E-02    rms(broyden)= 0.22104E-02
  rms(prec ) = 0.29483E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3670
  7.7275  5.4854  4.3758  2.9317  2.9317  1.9559  1.8568  1.8568  2.0251  2.0251
  1.7062  1.7062  1.1776  1.1776  1.3550  1.3550  0.1940  0.1940  0.7381  0.7381
  0.0002  0.9042  0.9042  0.9429  0.9429  0.9364  0.9364  0.6739  0.6739  0.9028
  0.9028  0.7732  0.7732  0.4306  0.4306  0.5387  0.5387  0.5207  0.5207  0.6256
  0.6256  0.7393  0.7393  0.6578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68299560
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.47941334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20431176
  PAW double counting   =     10801.35236408   -10826.23402347
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.96131897
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85324907 eV

  energy without entropy =     -236.85324907  energy(sigma->0) =     -236.85324907


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




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


    POTLOK:  cpu time      1.3527: real time      1.3596
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     33.7564: real time     34.0404
 BZINTS: Fermi energy:   -5.099820;  120.000000 electrons
         Band energy:-0.154096E+04;  BLOECHL correction:   -0.006422
       DOS:  cpu time      0.0100: real time      0.0101
    CHARGE:  cpu time      3.4094: real time      3.4334
    MIXING:  cpu time      0.1841: real time      0.1849
    --------------------------------------------
      LOOP:  cpu time     38.7174: real time     39.0332

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2572471E-04  (-0.8278637E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048703 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023180      0.506447     -0.825343 electrons x Angstroem
 Tr[quadrupol]     -1018.899946

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160495 eV
 added-field ion interaction         18.256037 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19139E-01    rms(broyden)= 0.19139E-01
  rms(prec ) = 0.24991E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3818
  8.9304  4.4436  3.1673  3.1673  2.7478  2.0985  2.0985  2.1419  2.1419  0.5341
  1.7417  1.7417  0.6658  0.6658  1.0408  1.0408  1.3060  1.0661  1.0661  0.0463
  0.0003  0.9854  0.9854  0.6455  0.6455  0.9780  0.9780  0.8067  0.8067  0.6965
  0.6965  0.3521  0.4818  0.4818  0.5555  0.5555  0.7687  0.6706  0.6706  0.6599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68440652
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.47989394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20432779
  PAW double counting   =     10801.35289210   -10826.23455164
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.96229088
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85327479 eV

  energy without entropy =     -236.85327479  energy(sigma->0) =     -236.85327479


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




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


    POTLOK:  cpu time      1.3508: real time      1.3576
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     30.6053: real time     30.8524
 BZINTS: Fermi energy:   -5.099936;  120.000000 electrons
         Band energy:-0.154097E+04;  BLOECHL correction:   -0.006266
       DOS:  cpu time      0.0118: real time      0.0118
    CHARGE:  cpu time      3.4179: real time      3.4419
    MIXING:  cpu time      0.1832: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time     35.5738: real time     35.8525

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1696634E-03  (-0.1796937E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102841 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022659      0.506189     -0.824923 electrons x Angstroem
 Tr[quadrupol]     -1018.896006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160331 eV
 added-field ion interaction         18.246732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29772E-02    rms(broyden)= 0.29769E-02
  rms(prec ) = 0.39848E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3997
  8.5427  5.2751  3.4012  3.4012  2.8714  2.0959  2.0959  2.2123  2.2123  0.5354
  0.7517  0.7517  1.6779  1.6779  1.0410  1.0410  0.0434  1.0512  1.0512  1.2789
  1.2789  0.0003  0.9207  0.9207  0.5258  0.5258  0.6727  0.6727  0.9582  0.9582
  0.6925  0.6925  0.8079  0.8079  0.4862  0.4862  0.7751  0.3861  0.5813  0.5813
  0.6461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67526478
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.46012989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421290
  PAW double counting   =     10801.34858273   -10826.23023098
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.97263993
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85310513 eV

  energy without entropy =     -236.85310513  energy(sigma->0) =     -236.85310513


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




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


    POTLOK:  cpu time      1.3532: real time      1.3605
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     29.5554: real time     29.7938
 BZINTS: Fermi energy:   -5.099910;  120.000000 electrons
         Band energy:-0.154097E+04;  BLOECHL correction:   -0.006419
       DOS:  cpu time      0.0106: real time      0.0107
    CHARGE:  cpu time      3.4018: real time      3.4240
    MIXING:  cpu time      0.1847: real time      0.1861
    --------------------------------------------
      LOOP:  cpu time     34.5106: real time     34.7800

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1594547E-03  (-0.7148133E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100485 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023170      0.506442     -0.825336 electrons x Angstroem
 Tr[quadrupol]     -1018.893691

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160492 eV
 added-field ion interaction         18.255863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20516E-02    rms(broyden)= 0.20516E-02
  rms(prec ) = 0.27367E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4484
  8.8597  5.6163  4.1369  4.1369  2.8257  2.0873  2.0873  2.2376  2.2376  1.3357
  1.3357  1.7165  1.7165  1.0458  1.0458  1.3629  1.3629  0.2142  0.2142  0.0002
  0.9473  0.9473  0.1291  0.5395  0.5395  0.8974  0.8974  0.9548  0.9548  0.7073
  0.7073  0.8242  0.8242  0.6737  0.6737  0.4402  0.4402  0.5742  0.5742  0.5586
  0.7889  0.6628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68423617
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.46828752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20430172
  PAW double counting   =     10801.35251531   -10826.23417497
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.97369057
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85326458 eV

  energy without entropy =     -236.85326458  energy(sigma->0) =     -236.85326458


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




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


    POTLOK:  cpu time      1.3541: real time      1.3610
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.4857: real time     34.0404
 BZINTS: Fermi energy:   -5.099919;  120.000000 electrons
         Band energy:-0.154097E+04;  BLOECHL correction:   -0.006423
       DOS:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      3.4291: real time      3.4571
    MIXING:  cpu time      0.1901: real time      0.1917
    --------------------------------------------
      LOOP:  cpu time     38.4730: real time     39.0643

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3151735E-04  (-0.2229343E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048614 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023253      0.506483     -0.825402 electrons x Angstroem
 Tr[quadrupol]     -1018.892473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160518 eV
 added-field ion interaction         18.257340 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19183E-01    rms(broyden)= 0.19182E-01
  rms(prec ) = 0.25044E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4919
  8.1403  5.6806  5.6806  5.4267  2.8289  2.1626  2.1626  2.1367  2.1367  1.5456
  1.5456  1.5113  1.5113  1.5786  1.5786  1.0712  1.0712  0.9671  0.9671  0.4062
  0.4062  0.0092  0.0000  0.9157  0.9157  0.9706  0.9706  0.5007  0.5007  0.8145
  0.8145  0.7155  0.7155  0.6888  0.6888  0.4007  0.4007  0.5124  0.5124  0.7889
  0.6708  0.5519  0.5756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68568643
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.46909768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20431125
  PAW double counting   =     10801.35282517   -10826.23448678
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.97436976
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329610 eV

  energy without entropy =     -236.85329610  energy(sigma->0) =     -236.85329610


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




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


    POTLOK:  cpu time      1.3524: real time      1.3611
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     30.6320: real time     30.8850
 BZINTS: Fermi energy:   -5.100025;  120.000000 electrons
         Band energy:-0.154098E+04;  BLOECHL correction:   -0.006288
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      3.4270: real time      3.4505
    MIXING:  cpu time      0.2000: real time      0.2014
    --------------------------------------------
      LOOP:  cpu time     35.6281: real time     35.9148

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1662826E-03  (-0.1518572E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022771      0.506244     -0.825013 electrons x Angstroem
 Tr[quadrupol]     -1018.889156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160367 eV
 added-field ion interaction         18.248730 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29176E-02    rms(broyden)= 0.29172E-02
  rms(prec ) = 0.38808E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5033
  8.1920  5.9734  5.9734  5.6677  2.8488  2.1551  2.1551  2.1595  2.1595  1.6688
  1.6688  1.4900  1.4900  1.5639  1.5639  1.0680  1.0680  0.5186  0.5186  1.1037
  1.1037  0.0164  0.0002  0.7213  0.7213  0.9769  0.9769  0.3527  0.3527  0.8274
  0.8274  0.6017  0.6017  0.3859  0.3859  0.8514  0.7874  0.7874  0.6030  0.6030
  0.7154  0.7154  0.5528  0.6712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67722828
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.45136321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421299
  PAW double counting   =     10801.34871565   -10826.23036493
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.98339387
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85312982 eV

  energy without entropy =     -236.85312982  energy(sigma->0) =     -236.85312982


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




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


    POTLOK:  cpu time      1.3532: real time      1.3607
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     29.6025: real time     29.8500
 BZINTS: Fermi energy:   -5.100008;  120.000000 electrons
         Band energy:-0.154099E+04;  BLOECHL correction:   -0.006420
       DOS:  cpu time      0.0100: real time      0.0100
    CHARGE:  cpu time      3.4103: real time      3.4333
    MIXING:  cpu time      0.1826: real time      0.1835
    --------------------------------------------
      LOOP:  cpu time     34.5634: real time     34.8424

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1383602E-03  (-0.6537198E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100380 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023202      0.506458     -0.825361 electrons x Angstroem
 Tr[quadrupol]     -1018.886088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160502 eV
 added-field ion interaction         18.256432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20107E-02    rms(broyden)= 0.20107E-02
  rms(prec ) = 0.26826E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4978
  7.7580  7.7580  3.4855  2.7162  2.7162  2.5950  2.4661  2.4661  2.1437  1.5933
  1.5933  1.8839  1.8839  1.1764  1.1764  0.7998  0.7998  1.3260  1.3260  0.0382
  0.0001  0.0549  0.6495  0.6495  1.0137  1.0137  0.3371  0.4493  0.4493  0.4265
  0.6184  0.6184  0.7634  0.7634  0.5726  0.8080  0.8080  0.7183  0.7183  0.7773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68479443
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.45713672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20428973
  PAW double counting   =     10801.35218882   -10826.23384768
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.98539202
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85326818 eV

  energy without entropy =     -236.85326818  energy(sigma->0) =     -236.85326818


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




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


    POTLOK:  cpu time      1.3566: real time      1.3646
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.2561: real time     33.5328
 BZINTS: Fermi energy:   -5.100014;  120.000000 electrons
         Band energy:-0.154099E+04;  BLOECHL correction:   -0.006423
       DOS:  cpu time      0.0119: real time      0.0120
    CHARGE:  cpu time      3.4332: real time      3.4605
    MIXING:  cpu time      0.1798: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time     38.2425: real time     38.5557

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3117991E-04  (-0.2223494E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048609 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023282      0.506497     -0.825426 electrons x Angstroem
 Tr[quadrupol]     -1018.884783

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160527 eV
 added-field ion interaction         18.257862 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19185E-01    rms(broyden)= 0.19185E-01
  rms(prec ) = 0.25047E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4233
  7.6361  7.6361  2.6111  2.6111  2.4270  2.4270  2.3821  2.3821  1.9001  1.9001
  1.5678  1.5678  0.5887  0.5887  1.0997  1.0997  1.1773  1.1773  1.3399  1.3399
  1.2885  0.4045  0.4045  0.0277  0.0000  0.6819  0.6819  0.5785  0.5785  0.8054
  0.8054  0.3924  0.9022  0.5151  0.5151  0.7292  0.7292  0.5840  0.8015  0.7358
  0.7358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68619923
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.45778776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20430263
  PAW double counting   =     10801.35241742   -10826.23407801
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.98618813
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329936 eV

  energy without entropy =     -236.85329936  energy(sigma->0) =     -236.85329936


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




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


    POTLOK:  cpu time      1.3527: real time      1.3601
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     30.4954: real time     30.7443
 BZINTS: Fermi energy:   -5.100100;  120.000000 electrons
         Band energy:-0.154099E+04;  BLOECHL correction:   -0.006314
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      3.4030: real time      3.4313
    MIXING:  cpu time      0.1859: real time      0.1874
    --------------------------------------------
      LOOP:  cpu time     35.4524: real time     35.7386

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1410272E-03  (-0.1200354E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102294 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022889      0.506303     -0.825109 electrons x Angstroem
 Tr[quadrupol]     -1018.883276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160404 eV
 added-field ion interaction         18.250845 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28241E-02    rms(broyden)= 0.28238E-02
  rms(prec ) = 0.37371E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4078
  7.6294  7.6294  1.2753  2.5232  2.5232  2.4565  2.4565  2.3906  2.3906  0.5835
  1.6457  1.6457  1.8938  1.8938  1.1709  1.1709  0.7977  0.7977  1.3231  1.3231
  1.3215  0.3598  0.3598  0.0000  0.0516  0.6785  0.6785  0.4896  0.4896  0.8240
  0.8240  0.4103  0.5387  0.5387  0.6985  0.6985  0.9044  0.9044  0.8062  0.8062
  0.5723  0.6505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67930571
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.44415286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421492
  PAW double counting   =     10801.34943403   -10826.23108723
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.99270817
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85315833 eV

  energy without entropy =     -236.85315833  energy(sigma->0) =     -236.85315833


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




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


    POTLOK:  cpu time      1.3521: real time      1.3605
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.4064: real time     29.6835
 BZINTS: Fermi energy:   -5.100095;  120.000000 electrons
         Band energy:-0.154100E+04;  BLOECHL correction:   -0.006411
       DOS:  cpu time      0.0098: real time      0.0098
    CHARGE:  cpu time      3.4202: real time      3.4422
    MIXING:  cpu time      0.1938: real time      0.1948
    --------------------------------------------
      LOOP:  cpu time     34.3869: real time     34.6954

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1030200E-03  (-0.2846294E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100855 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023196      0.506455     -0.825356 electrons x Angstroem
 Tr[quadrupol]     -1018.879742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160500 eV
 added-field ion interaction         18.256324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22013E-02    rms(broyden)= 0.22013E-02
  rms(prec ) = 0.29349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3991
  7.6453  7.6453  2.5358  2.5358  1.2992  1.2992  2.6271  2.6271  2.1615  2.1615
  1.6839  1.6839  1.8309  1.8309  1.1725  1.1725  1.4528  1.4528  0.5952  0.5952
  1.3459  0.1305  0.1305  0.0000  0.7445  0.7445  0.1977  0.6551  0.6551  0.4644
  0.4644  0.9683  0.8752  0.8752  0.8239  0.8239  0.5765  0.5765  0.6225  0.6225
  0.5767  0.6405  0.6405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68468906
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.44696416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20427049
  PAW double counting   =     10801.35137622   -10826.23303371
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.99543452
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85326135 eV

  energy without entropy =     -236.85326135  energy(sigma->0) =     -236.85326135


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




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


    POTLOK:  cpu time      1.3540: real time      1.3615
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     32.9150: real time     33.1938
 BZINTS: Fermi energy:   -5.100099;  120.000000 electrons
         Band energy:-0.154100E+04;  BLOECHL correction:   -0.006423
       DOS:  cpu time      0.0104: real time      0.0105
    CHARGE:  cpu time      3.4046: real time      3.4324
    MIXING:  cpu time      0.1993: real time      0.2010
    --------------------------------------------
      LOOP:  cpu time     37.8882: real time     38.2040

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2945684E-04  (-0.1336411E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023281      0.506497     -0.825425 electrons x Angstroem
 Tr[quadrupol]     -1018.878585

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160527 eV
 added-field ion interaction         18.257835 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19165E-01    rms(broyden)= 0.19165E-01
  rms(prec ) = 0.25024E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3879
  7.2334  7.2334  2.0249  2.0249  2.3540  2.3540  2.6118  2.6118  2.1769  2.1769
  1.7755  1.7755  1.8181  1.8181  1.1528  1.1528  1.4058  1.4058  0.2017  0.2017
  0.5013  0.5013  1.2971  0.0000  0.0384  0.8642  0.8642  0.7172  0.7172  0.3210
  0.4944  0.4944  1.0005  0.8553  0.8553  0.8338  0.8338  0.6345  0.6345  0.5742
  0.5742  0.5658  0.6920  0.6920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68617320
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.44786095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20428736
  PAW double counting   =     10801.35189659   -10826.23355594
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1540.99606633
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329081 eV

  energy without entropy =     -236.85329081  energy(sigma->0) =     -236.85329081


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




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


    POTLOK:  cpu time      1.3514: real time      1.3611
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     30.6818: real time     30.9373
 BZINTS: Fermi energy:   -5.100186;  120.000000 electrons
         Band energy:-0.154100E+04;  BLOECHL correction:   -0.006297
       DOS:  cpu time      0.0100: real time      0.0100
    CHARGE:  cpu time      3.4096: real time      3.4334
    MIXING:  cpu time      0.1830: real time      0.1845
    --------------------------------------------
      LOOP:  cpu time     35.6407: real time     35.9312

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1478634E-03  (-0.1403133E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102531 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022854      0.506285     -0.825080 electrons x Angstroem
 Tr[quadrupol]     -1018.876722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160393 eV
 added-field ion interaction         18.250220 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29081E-02    rms(broyden)= 0.29078E-02
  rms(prec ) = 0.38561E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5631
  8.2798  8.2798  6.7710  2.9188  2.6192  2.5608  2.5608  1.5916  1.5916  1.9012
  1.9012  1.6449  1.6449  0.4058  1.2872  1.2872  0.1404  0.9290  0.9290  0.5898
  0.5898  1.2318  1.1284  1.1284  0.0001  0.0830  0.7930  0.7930  0.5639  0.5639
  0.8785  0.3649  0.3649  0.4877  0.4877  0.7765  0.6523  0.6523  0.6383  0.5123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67869166
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.43328221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419622
  PAW double counting   =     10801.34882752   -10826.23047860
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.00293281
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85314294 eV

  energy without entropy =     -236.85314294  energy(sigma->0) =     -236.85314294


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




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


    POTLOK:  cpu time      1.3594: real time      1.3674
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.8012: real time     30.0540
 BZINTS: Fermi energy:   -5.100171;  120.000000 electrons
         Band energy:-0.154100E+04;  BLOECHL correction:   -0.006412
       DOS:  cpu time      0.0112: real time      0.0112
    CHARGE:  cpu time      3.4230: real time      3.4459
    MIXING:  cpu time      0.1822: real time      0.1835
    --------------------------------------------
      LOOP:  cpu time     34.7819: real time     35.0668

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1224631E-03  (-0.3597355E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100837 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023226      0.506469     -0.825380 electrons x Angstroem
 Tr[quadrupol]     -1018.873586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160509 eV
 added-field ion interaction         18.256849 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21960E-02    rms(broyden)= 0.21960E-02
  rms(prec ) = 0.29262E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5112
  7.3841  7.3841  5.8884  3.6629  2.5940  2.5940  2.5619  1.4954  1.4954  1.8842
  1.8842  1.6691  1.6691  0.2830  0.2830  1.3504  1.3504  1.5907  0.5875  0.5875
  0.9418  0.9418  0.0001  0.0307  1.0668  1.0668  1.0515  1.0515  0.6938  0.6938
  0.5878  0.5878  0.3449  0.3449  0.5417  0.5417  0.7189  0.7189  0.6000  0.6000
  0.6338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68520456
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.43794092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20426558
  PAW double counting   =     10801.35107001   -10826.23272714
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.00497277
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85326541 eV

  energy without entropy =     -236.85326541  energy(sigma->0) =     -236.85326541


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




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


    POTLOK:  cpu time      1.3548: real time      1.3620
    SETDIJ:  cpu time      0.1576: real time      0.1580
     EDDAV:  cpu time     33.1900: real time     33.4733
 BZINTS: Fermi energy:   -5.100177;  120.000000 electrons
         Band energy:-0.154101E+04;  BLOECHL correction:   -0.006423
       DOS:  cpu time      0.0103: real time      0.0104
    CHARGE:  cpu time      3.4116: real time      3.4333
    MIXING:  cpu time      0.1865: real time      0.1874
    --------------------------------------------
      LOOP:  cpu time     38.3108: real time     38.6243

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2212384E-04  (-0.8986317E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048695 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023292      0.506502     -0.825434 electrons x Angstroem
 Tr[quadrupol]     -1018.872596

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160530 eV
 added-field ion interaction         18.258032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19135E-01    rms(broyden)= 0.19135E-01
  rms(prec ) = 0.24990E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5136
  8.0158  8.0158  5.6187  3.7302  2.6616  2.6616  2.6445  1.4829  1.4829  1.5560
  1.5560  1.8056  1.8056  1.5492  1.5492  0.2633  0.2633  1.3894  1.1501  1.1501
  0.9499  0.9499  0.4979  0.4979  0.0001  0.0380  0.5964  0.5964  0.7696  0.7696
  1.0194  1.0194  0.3362  0.3362  0.5383  0.5383  0.7481  0.7481  0.5955  0.5955
  0.6382  0.4397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68636626
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.43857703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20427640
  PAW double counting   =     10801.35114311   -10826.23280192
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.00552962
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85328753 eV

  energy without entropy =     -236.85328753  energy(sigma->0) =     -236.85328753


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




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


    POTLOK:  cpu time      1.3574: real time      1.3650
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     30.7498: real time     30.9869
 BZINTS: Fermi energy:   -5.100266;  120.000000 electrons
         Band energy:-0.154101E+04;  BLOECHL correction:   -0.006294
       DOS:  cpu time      0.0101: real time      0.0101
    CHARGE:  cpu time      3.4097: real time      3.4328
    MIXING:  cpu time      0.1929: real time      0.1940
    --------------------------------------------
      LOOP:  cpu time     35.7251: real time     35.9940

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1456354E-03  (-0.1425708E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022871      0.506294     -0.825094 electrons x Angstroem
 Tr[quadrupol]     -1018.870359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160398 eV
 added-field ion interaction         18.250526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29389E-02    rms(broyden)= 0.29386E-02
  rms(prec ) = 0.38938E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5229
  8.1874  8.1874  5.6771  3.5575  2.6863  2.6863  2.6472  1.5179  1.5179  1.5618
  1.5618  1.8319  1.8319  1.7754  1.7754  1.0873  1.0873  0.2348  0.2348  1.0939
  1.0939  0.4858  0.4858  1.1326  1.1326  0.0001  0.0417  0.8406  0.8406  0.6239
  0.6239  0.6458  0.6458  0.9249  0.9249  0.7517  0.7517  0.3087  0.3087  0.5664
  0.5664  0.4405  0.6050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67899206
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.42402286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20418776
  PAW double counting   =     10801.34797221   -10826.22962206
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.01248427
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85314189 eV

  energy without entropy =     -236.85314189  energy(sigma->0) =     -236.85314189


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




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


    POTLOK:  cpu time      1.3546: real time      1.3626
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.7468: real time     29.9770
 BZINTS: Fermi energy:   -5.100243;  120.000000 electrons
         Band energy:-0.154101E+04;  BLOECHL correction:   -0.006409
       DOS:  cpu time      0.0103: real time      0.0104
    CHARGE:  cpu time      3.3953: real time      3.4176
    MIXING:  cpu time      0.1976: real time      0.1986
    --------------------------------------------
      LOOP:  cpu time     34.7095: real time     34.9711

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1227860E-03  (-0.3223134E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100896 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023237      0.506475     -0.825390 electrons x Angstroem
 Tr[quadrupol]     -1018.867804

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160513 eV
 added-field ion interaction         18.257058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22199E-02    rms(broyden)= 0.22198E-02
  rms(prec ) = 0.29581E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5183
  8.0844  8.0844  5.6087  3.5932  2.7384  2.7384  2.5715  1.6025  1.6025  1.7562
  1.7562  1.8660  1.8660  1.8791  1.8791  1.1335  1.1335  0.3166  0.3166  0.4627
  0.4627  0.9357  0.9357  0.0001  0.0603  0.6481  0.6481  1.2786  1.0965  1.0965
  1.0190  1.0190  0.1530  0.6138  0.6138  0.6803  0.6803  0.3575  0.4833  0.4833
  0.4684  0.6813  0.6813  0.7173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68540932
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.42913047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20425625
  PAW double counting   =     10801.35055388   -10826.23221036
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.01397856
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85326468 eV

  energy without entropy =     -236.85326468  energy(sigma->0) =     -236.85326468


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




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


    POTLOK:  cpu time      1.3532: real time      1.3616
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time     32.4731: real time     32.7215
 BZINTS: Fermi energy:   -5.100250;  120.000000 electrons
         Band energy:-0.154101E+04;  BLOECHL correction:   -0.006423
       DOS:  cpu time      0.0098: real time      0.0099
    CHARGE:  cpu time      3.4231: real time      3.4481
    MIXING:  cpu time      0.1830: real time      0.1841
    --------------------------------------------
      LOOP:  cpu time     37.4504: real time     37.7333

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1517272E-04  (-0.8679268E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5055130 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023290      0.506501     -0.825432 electrons x Angstroem
 Tr[quadrupol]     -1018.867034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160529 eV
 added-field ion interaction         18.257993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16498E-01    rms(broyden)= 0.16498E-01
  rms(prec ) = 0.21542E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5048
  7.4264  7.4264  6.2079  2.9281  2.9281  2.3212  2.1532  2.1532  1.5669  1.5669
  1.7831  1.5275  1.5275  0.4449  1.4979  1.4979  0.6400  0.6400  1.0457  1.0457
  1.2208  1.0853  1.0853  0.6387  0.6387  0.0153  0.0000  0.9546  0.6664  0.6664
  0.7570  0.7570  0.1761  0.1761  0.4922  0.4922  0.3233  0.5456  0.5456  0.6281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68632834
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.42965748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20426442
  PAW double counting   =     10801.35061380   -10826.23227167
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.01439252
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85327985 eV

  energy without entropy =     -236.85327985  energy(sigma->0) =     -236.85327985


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




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


    POTLOK:  cpu time      1.3515: real time      1.3607
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     30.3446: real time     30.6063
 BZINTS: Fermi energy:   -5.100329;  120.000000 electrons
         Band energy:-0.154102E+04;  BLOECHL correction:   -0.006271
       DOS:  cpu time      0.0110: real time      0.0111
    CHARGE:  cpu time      3.4059: real time      3.4378
    MIXING:  cpu time      0.1800: real time      0.1815
    --------------------------------------------
      LOOP:  cpu time     35.2977: real time     35.6021

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.1580288E-03  (-0.1490578E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102868 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022808      0.506263     -0.825044 electrons x Angstroem
 Tr[quadrupol]     -1018.865784

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160378 eV
 added-field ion interaction         18.249406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30267E-02    rms(broyden)= 0.30265E-02
  rms(prec ) = 0.40253E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5302
  7.9348  7.9348  6.3472  2.9494  2.9494  2.4196  2.2800  2.2800  1.5403  1.5403
  1.6583  1.6583  1.6934  1.5166  1.5166  0.4886  0.9352  0.9352  1.3529  1.1544
  1.1544  1.0838  0.9702  0.9702  0.6381  0.6381  0.1922  0.1922  0.0209  0.0000
  0.2410  0.2410  0.6820  0.6820  0.4795  0.4795  0.6324  0.6324  0.5622  0.5622
  0.5974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67789195
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.41511909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20416562
  PAW double counting   =     10801.34728684   -10826.22893356
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.02024883
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85312182 eV

  energy without entropy =     -236.85312182  energy(sigma->0) =     -236.85312182


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




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


    POTLOK:  cpu time      1.3539: real time      1.3613
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.4318: real time     29.6766
 BZINTS: Fermi energy:   -5.100307;  120.000000 electrons
         Band energy:-0.154102E+04;  BLOECHL correction:   -0.006359
       DOS:  cpu time      0.0125: real time      0.0126
    CHARGE:  cpu time      3.4227: real time      3.4454
    MIXING:  cpu time      0.1850: real time      0.1859
    --------------------------------------------
      LOOP:  cpu time     34.4108: real time     34.6865

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.9299793E-04  (-0.1557021E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023081      0.506398     -0.825264 electrons x Angstroem
 Tr[quadrupol]     -1018.864551

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160464 eV
 added-field ion interaction         18.254274 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24932E-02    rms(broyden)= 0.24932E-02
  rms(prec ) = 0.33277E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4969
  7.9887  7.9887  5.5769  2.7147  2.7147  1.0552  2.4527  2.1330  2.1330  1.5292
  1.5292  1.9709  1.8258  1.8258  1.5042  1.5042  1.3581  0.9254  0.9254  1.1546
  1.1546  0.9816  0.9816  0.2762  0.2762  0.0349  0.0845  0.0845  0.0001  1.0246
  0.6774  0.6774  0.6646  0.6646  0.5977  0.5977  0.3787  0.4822  0.4822  0.6520
  0.6520  0.6330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68267427
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.41904674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421399
  PAW double counting   =     10801.34935199   -10826.23100343
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.02124015
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85321482 eV

  energy without entropy =     -236.85321482  energy(sigma->0) =     -236.85321482


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




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


    POTLOK:  cpu time      1.3535: real time      1.3609
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     30.6941: real time     30.9282
 BZINTS: Fermi energy:   -5.100310;  120.000000 electrons
         Band energy:-0.154102E+04;  BLOECHL correction:   -0.006356
       DOS:  cpu time      0.0100: real time      0.0101
    CHARGE:  cpu time      3.4147: real time      3.4382
    MIXING:  cpu time      0.1928: real time      0.1941
    --------------------------------------------
      LOOP:  cpu time     35.6699: real time     35.9363

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2900159E-05  (-0.9226865E-09)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101636 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023073      0.506394     -0.825257 electrons x Angstroem
 Tr[quadrupol]     -1018.864490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160461 eV
 added-field ion interaction         18.254121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25097E-02    rms(broyden)= 0.25097E-02
  rms(prec ) = 0.33496E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4730
  7.5896  7.5896  5.5909  2.8457  2.8457  1.4992  2.5240  2.5240  2.0164  2.0164
  1.5172  1.5172  1.7221  1.7221  1.5245  1.5245  1.4027  0.9313  0.9313  1.1564
  1.1564  0.2141  0.2141  0.2543  0.2543  0.0382  0.0001  0.0582  0.9777  0.9777
  0.6643  0.6643  1.0132  0.3404  0.6056  0.6056  0.4821  0.4821  0.6725  0.6725
  0.7149  0.6436  0.6436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68252441
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.41870725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421150
  PAW double counting   =     10801.34929005   -10826.23094098
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.02142491
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85321192 eV

  energy without entropy =     -236.85321192  energy(sigma->0) =     -236.85321192


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




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


    POTLOK:  cpu time      1.3538: real time      1.3624
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.9105: real time     30.1529
 BZINTS: Fermi energy:   -5.100324;  120.000000 electrons
         Band energy:-0.154102E+04;  BLOECHL correction:   -0.006367
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      3.4148: real time      3.4373
    MIXING:  cpu time      0.2030: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time     34.8973: real time     35.1717

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1170636E-04  (-0.6152089E-09)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101496 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023117      0.506415     -0.825293 electrons x Angstroem
 Tr[quadrupol]     -1018.863403

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160475 eV
 added-field ion interaction         18.254912 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24603E-02    rms(broyden)= 0.24603E-02
  rms(prec ) = 0.32792E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4958
  7.9271  7.9271  5.8417  3.1126  3.1126  1.2022  2.4377  2.4377  2.0598  2.0598
  1.4656  1.4656  1.7426  1.7426  1.0883  1.0883  1.4946  1.4946  0.8934  0.8934
  1.1286  1.1286  1.1494  0.9580  0.9580  0.0605  0.2952  0.2952  0.0001  0.0592
  1.0008  0.2422  0.2422  0.6373  0.6373  0.8020  0.7465  0.7465  0.4656  0.4656
  0.5338  0.5338  0.6197  0.6197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68330104
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.41833798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421578
  PAW double counting   =     10801.34923802   -10826.23089041
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.02258534
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85322363 eV

  energy without entropy =     -236.85322363  energy(sigma->0) =     -236.85322363


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




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


    POTLOK:  cpu time      1.3552: real time      1.3632
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     32.2926: real time     32.5614
 BZINTS: Fermi energy:   -5.100392;  120.000000 electrons
         Band energy:-0.154103E+04;  BLOECHL correction:   -0.006409
       DOS:  cpu time      0.0098: real time      0.0099
    CHARGE:  cpu time      3.4303: real time      3.4554
    MIXING:  cpu time      0.1876: real time      0.1890
    --------------------------------------------
      LOOP:  cpu time     37.2804: real time     37.5838

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4561435E-04  (-0.1239877E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100926 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023289      0.506501     -0.825431 electrons x Angstroem
 Tr[quadrupol]     -1018.858185

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160529 eV
 added-field ion interaction         18.257979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22512E-02    rms(broyden)= 0.22512E-02
  rms(prec ) = 0.29878E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5440
  7.6846  7.6846  5.8188  2.6051  2.6051  2.5709  2.5709  1.4833  1.4833  2.1470
  2.1470  1.6388  1.6388  1.8130  1.8130  1.4380  1.1400  1.1400  1.2671  1.2671
  0.3169  0.9411  0.9411  0.8299  0.8299  0.6954  0.6954  0.6301  0.6301  0.0166
  0.0001  0.1729  0.1729  0.3403  0.3403  0.4853  0.4853  0.3676  0.3676  0.5431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68631496
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.41583705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20423241
  PAW double counting   =     10801.34880499   -10826.23046263
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.02815718
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85326924 eV

  energy without entropy =     -236.85326924  energy(sigma->0) =     -236.85326924


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




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


    POTLOK:  cpu time      1.3625: real time      1.3698
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.7663: real time     33.0325
 BZINTS: Fermi energy:   -5.100435;  120.000000 electrons
         Band energy:-0.154103E+04;  BLOECHL correction:   -0.006421
       DOS:  cpu time      0.0105: real time      0.0105
    CHARGE:  cpu time      3.4115: real time      3.4343
    MIXING:  cpu time      0.1790: real time      0.1798
    --------------------------------------------
      LOOP:  cpu time     37.7345: real time     38.0318

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2376858E-04  (-0.9209221E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048774 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023371      0.506541     -0.825498 electrons x Angstroem
 Tr[quadrupol]     -1018.854869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160555 eV
 added-field ion interaction         18.259445 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19071E-01    rms(broyden)= 0.19071E-01
  rms(prec ) = 0.24921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5998
  8.5663  8.5663  6.4244  2.6980  2.6980  2.5096  2.5096  2.2959  2.2959  1.4272
  1.4272  1.6423  1.6423  1.8838  1.8838  0.5950  1.4737  1.3016  1.3016  0.2425
  0.2425  0.0149  0.0001  0.9671  0.9671  0.9892  0.9892  0.7045  0.7045  0.7333
  0.7333  0.8438  0.8438  0.1538  0.4615  0.4615  0.4931  0.4931  0.3503  0.5294
  0.5294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68775511
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.41377887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20424218
  PAW double counting   =     10801.34892523   -10826.23058537
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.03168655
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329301 eV

  energy without entropy =     -236.85329301  energy(sigma->0) =     -236.85329301


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




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


    POTLOK:  cpu time      1.3570: real time      1.3639
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     31.7109: real time     31.9675
 BZINTS: Fermi energy:   -5.100453;  120.000000 electrons
         Band energy:-0.154103E+04;  BLOECHL correction:   -0.006278
       DOS:  cpu time      0.0105: real time      0.0106
    CHARGE:  cpu time      3.4208: real time      3.4468
    MIXING:  cpu time      0.1846: real time      0.1855
    --------------------------------------------
      LOOP:  cpu time     36.6888: real time     36.9791

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1609700E-03  (-0.1602947E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102827 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022877      0.506297     -0.825099 electrons x Angstroem
 Tr[quadrupol]     -1018.857035

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160400 eV
 added-field ion interaction         18.250635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30397E-02    rms(broyden)= 0.30394E-02
  rms(prec ) = 0.40245E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5780
  8.0666  8.0666  6.4313  2.7308  2.4149  2.4149  2.5283  2.4569  2.4569  1.0814
  1.9789  1.9789  1.7669  1.7669  1.3962  1.3962  1.4188  1.4188  1.3684  0.9675
  0.9675  0.9584  0.9584  0.0129  0.0001  0.3175  0.3175  0.7627  0.7627  0.7295
  0.7295  0.1749  0.1749  0.8800  0.8800  0.4488  0.4488  0.6377  0.6377  0.6014
  0.4239  0.3441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67909944
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.40303309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20415943
  PAW double counting   =     10801.34670927   -10826.22835727
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.03354507
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85313204 eV

  energy without entropy =     -236.85313204  energy(sigma->0) =     -236.85313204


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




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


    POTLOK:  cpu time      1.3635: real time      1.3717
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     29.9497: real time     30.2095
 BZINTS: Fermi energy:   -5.100512;  120.000000 electrons
         Band energy:-0.154104E+04;  BLOECHL correction:   -0.006402
       DOS:  cpu time      0.0096: real time      0.0099
    CHARGE:  cpu time      3.4084: real time      3.4299
    MIXING:  cpu time      0.1904: real time      0.1913
    --------------------------------------------
      LOOP:  cpu time     34.9268: real time     35.2175

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1335542E-03  (-0.3882515E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101061 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023304      0.506508     -0.825443 electrons x Angstroem
 Tr[quadrupol]     -1018.849552

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160534 eV
 added-field ion interaction         18.258248 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23132E-02    rms(broyden)= 0.23132E-02
  rms(prec ) = 0.30656E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5460
  7.6916  7.6916  6.1320  1.7923  1.7923  2.6484  2.6484  2.6081  2.4411  2.2979
  2.2979  2.0812  2.0812  1.7177  1.7177  0.5147  1.0284  1.0284  1.3713  1.3582
  1.3582  0.1558  0.9158  0.9158  1.0349  1.0349  0.6955  0.6955  0.0000  0.0850
  0.0850  0.1957  0.1957  0.8532  0.8532  0.7242  0.7242  0.4318  0.4318  0.5756
  0.5756  0.5796  0.4207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68657838
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.40295000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20422122
  PAW double counting   =     10801.34832926   -10826.22998700
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.04129272
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85326560 eV

  energy without entropy =     -236.85326560  energy(sigma->0) =     -236.85326560


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




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


    POTLOK:  cpu time      1.3621: real time      1.3695
    SETDIJ:  cpu time      0.0049: real time      0.0051
     EDDAV:  cpu time     33.8399: real time     34.1021
 BZINTS: Fermi energy:   -5.100569;  120.000000 electrons
         Band energy:-0.154105E+04;  BLOECHL correction:   -0.006419
       DOS:  cpu time      0.0103: real time      0.0104
    CHARGE:  cpu time      3.4308: real time      3.4548
    MIXING:  cpu time      0.1991: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time     38.8469: real time     39.1419

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2292837E-04  (-0.2795708E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5049457 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023394      0.506552     -0.825516 electrons x Angstroem
 Tr[quadrupol]     -1018.845414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160562 eV
 added-field ion interaction         18.259851 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18776E-01    rms(broyden)= 0.18776E-01
  rms(prec ) = 0.24544E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5061
  6.8693  6.8693  6.0837  2.9877  2.9877  1.7164  1.7164  2.6379  2.1610  2.1610
  2.3191  2.2195  2.2195  1.7275  1.7275  0.5945  1.6305  0.4500  0.4500  1.0069
  1.0069  1.3059  1.3059  0.6659  0.6659  0.9083  0.9083  1.0560  1.0560  0.0182
  0.0000  0.1611  0.1611  0.4059  0.4059  0.6825  0.6825  0.8290  0.8290  0.5668
  0.5668  0.3837  0.5815  0.5815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68815338
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.39979116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20422890
  PAW double counting   =     10801.34826926   -10826.22992937
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.04605480
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85328852 eV

  energy without entropy =     -236.85328852  energy(sigma->0) =     -236.85328852


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




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


    POTLOK:  cpu time      1.3555: real time      1.3641
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     30.9403: real time     31.2370
 BZINTS: Fermi energy:   -5.100582;  120.000000 electrons
         Band energy:-0.154105E+04;  BLOECHL correction:   -0.006265
       DOS:  cpu time      0.0101: real time      0.0101
    CHARGE:  cpu time      3.4590: real time      3.4878
    MIXING:  cpu time      0.1828: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time     35.9531: real time     36.2888

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.1647759E-03  (-0.1714933E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5103005 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022878      0.506297     -0.825099 electrons x Angstroem
 Tr[quadrupol]     -1018.847797

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160400 eV
 added-field ion interaction         18.250640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31126E-02    rms(broyden)= 0.31124E-02
  rms(prec ) = 0.41216E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5976
  8.4456  8.4456  4.7977  3.0843  3.0843  2.8611  2.5429  2.4791  2.1645  2.0009
  2.0009  1.5013  1.5013  1.3914  1.3914  0.7129  0.7129  0.2124  0.2124  1.3987
  0.4489  0.4489  0.0001  0.0661  1.0315  1.0315  1.1062  0.8632  0.8632  0.7964
  0.7964  0.9625  0.8995  0.8995  0.4331  0.4331  0.2604  0.3153  0.7478  0.5585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67910428
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.38902256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20414207
  PAW double counting   =     10801.34593728   -10826.22758475
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.04753534
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85312375 eV

  energy without entropy =     -236.85312375  energy(sigma->0) =     -236.85312375


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




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


    POTLOK:  cpu time      1.3589: real time      1.3659
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time     29.8203: real time     30.0513
 BZINTS: Fermi energy:   -5.100646;  120.000000 electrons
         Band energy:-0.154106E+04;  BLOECHL correction:   -0.006408
       DOS:  cpu time      0.0101: real time      0.0101
    CHARGE:  cpu time      3.4258: real time      3.4490
    MIXING:  cpu time      0.1802: real time      0.1816
    --------------------------------------------
      LOOP:  cpu time     34.8055: real time     35.0682

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1526443E-03  (-0.4996636E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100988 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023370      0.506541     -0.825497 electrons x Angstroem
 Tr[quadrupol]     -1018.839557

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160555 eV
 added-field ion interaction         18.259426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22952E-02    rms(broyden)= 0.22952E-02
  rms(prec ) = 0.30347E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6222
  9.2113  9.2113  4.9491  2.8939  2.8939  2.8462  2.6109  2.2107  2.2107  1.9576
  1.9576  1.6045  1.6045  1.3370  1.3370  1.5053  1.1690  1.1690  1.3410  0.7456
  0.7456  0.2040  0.2040  0.9638  0.9638  0.0001  0.0857  0.3537  0.3537  0.8156
  0.8156  0.9024  0.9024  0.9361  0.2360  0.4302  0.4302  0.4812  0.4812  0.7191
  0.7191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68773633
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.38927949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421518
  PAW double counting   =     10801.34796327   -10826.22962147
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.05612548
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85327639 eV

  energy without entropy =     -236.85327639  energy(sigma->0) =     -236.85327639


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




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


    POTLOK:  cpu time      1.3614: real time      1.3685
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     33.0960: real time     33.3765
 BZINTS: Fermi energy:   -5.100690;  120.000000 electrons
         Band energy:-0.154106E+04;  BLOECHL correction:   -0.006418
       DOS:  cpu time      0.0106: real time      0.0106
    CHARGE:  cpu time      3.4174: real time      3.4402
    MIXING:  cpu time      0.1856: real time      0.1866
    --------------------------------------------
      LOOP:  cpu time     38.0759: real time     38.3875

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1615265E-04  (-0.3426091E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5049251 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023435      0.506573     -0.825549 electrons x Angstroem
 Tr[quadrupol]     -1018.836319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160575 eV
 added-field ion interaction         18.260576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18848E-01    rms(broyden)= 0.18848E-01
  rms(prec ) = 0.24643E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5914
  8.8061  8.8061  5.0593  2.8869  2.8869  2.8586  2.6311  2.1454  2.1454  2.0889
  1.5941  1.5941  1.6354  1.6354  1.2913  1.2913  1.2626  1.2626  1.3171  1.3171
  0.7569  0.7569  0.1667  0.1667  0.9330  0.9330  0.0000  0.3926  0.3926  0.2106
  0.2106  0.2820  0.8241  0.8241  0.8886  0.8886  0.4378  0.4378  0.6428  0.6428
  0.7669  0.7669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68886627
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.38665705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20422211
  PAW double counting   =     10801.34789298   -10826.22955285
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.05989927
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329254 eV

  energy without entropy =     -236.85329254  energy(sigma->0) =     -236.85329254


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




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


    POTLOK:  cpu time      1.3577: real time      1.3654
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     31.3902: real time     31.6412
 BZINTS: Fermi energy:   -5.100671;  120.000000 electrons
         Band energy:-0.154106E+04;  BLOECHL correction:   -0.006264
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      3.4504: real time      3.4756
    MIXING:  cpu time      0.1941: real time      0.1956
    --------------------------------------------
      LOOP:  cpu time     36.4086: real time     36.6940

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1662095E-03  (-0.1729895E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5103027 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022905      0.506311     -0.825122 electrons x Angstroem
 Tr[quadrupol]     -1018.840773

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160409 eV
 added-field ion interaction         18.251136 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31290E-02    rms(broyden)= 0.31287E-02
  rms(prec ) = 0.41394E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5978
  8.8706  8.8706  4.9073  4.1122  2.7934  2.6700  2.6700  2.3933  2.1716  2.1716
  1.5375  1.5375  1.8502  1.8502  1.2698  1.2698  0.4977  0.4977  0.2106  0.2106
  1.3008  1.3008  1.1017  1.1017  0.0000  0.4296  0.4296  0.2526  0.2526  0.3879
  0.3879  0.3838  0.6759  0.6759  0.9731  0.9731  0.7691  0.7691  0.9652  0.8834
  0.8834  0.7240  0.7240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67959208
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.37818923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20413761
  PAW double counting   =     10801.34593973   -10826.22758627
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.05885552
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85312634 eV

  energy without entropy =     -236.85312634  energy(sigma->0) =     -236.85312634


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




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


    POTLOK:  cpu time      1.3602: real time      1.3693
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.5302: real time     29.7980
 BZINTS: Fermi energy:   -5.100743;  120.000000 electrons
         Band energy:-0.154107E+04;  BLOECHL correction:   -0.006404
       DOS:  cpu time      0.0097: real time      0.0097
    CHARGE:  cpu time      3.4100: real time      3.4326
    MIXING:  cpu time      0.1958: real time      0.1973
    --------------------------------------------
      LOOP:  cpu time     34.5107: real time     34.8117

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1493943E-03  (-0.4785159E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101070 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023390      0.506551     -0.825513 electrons x Angstroem
 Tr[quadrupol]     -1018.832098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160561 eV
 added-field ion interaction         18.259784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23360E-02    rms(broyden)= 0.23359E-02
  rms(prec ) = 0.30849E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5777
  8.5572  8.5572  4.8942  4.0629  2.8306  2.6642  2.6642  2.3962  2.2772  2.2772
  1.8116  1.8116  1.4495  1.4495  0.7554  0.7554  1.2851  1.2851  0.2157  0.2157
  1.3780  1.3780  0.2305  0.2305  0.0000  1.1503  1.1503  0.2651  0.2651  0.9730
  0.9730  0.4102  0.4102  0.6904  0.6904  0.9400  0.9400  0.7456  0.7456  0.8410
  0.8410  0.5254  0.7150  0.7150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68808747
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.37766835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420640
  PAW double counting   =     10801.34760134   -10826.22925876
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.06807909
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85327573 eV

  energy without entropy =     -236.85327573  energy(sigma->0) =     -236.85327573


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.3570: real time      1.3756
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     33.7990: real time     34.0710
 BZINTS: Fermi energy:   -5.100785;  120.000000 electrons
         Band energy:-0.154107E+04;  BLOECHL correction:   -0.006415
       DOS:  cpu time      0.0107: real time      0.0107
    CHARGE:  cpu time      3.4275: real time      3.4501
    MIXING:  cpu time      0.1833: real time      0.1848
    --------------------------------------------
      LOOP:  cpu time     38.7823: real time     39.0971

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1253405E-04  (-0.2647837E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100463 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023446      0.506578     -0.825558 electrons x Angstroem
 Tr[quadrupol]     -1018.829135

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160578 eV
 added-field ion interaction         18.260779 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21021E-02    rms(broyden)= 0.21021E-02
  rms(prec ) = 0.27711E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6997
 11.0738 11.0738  3.8416  2.8877  2.8877  2.9102  2.4846  2.4846  1.6042  1.6042
  1.9757  1.8234  1.8234  1.6474  1.6474  0.8872  0.8872  0.5352  0.5352  0.1137
  0.1137  1.1235  1.1235  0.0000  1.0167  1.0167  0.9557  0.9557  0.1482  0.2505
  0.2505  0.4431  0.4431  0.7412  0.7412  0.9312  0.7806  0.7806  0.6489  0.7937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68906526
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.37514955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421157
  PAW double counting   =     10801.34755424   -10826.22921307
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.07159199
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85328826 eV

  energy without entropy =     -236.85328826  energy(sigma->0) =     -236.85328826


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.3662: real time      1.3732
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     29.9185: real time     30.1591
 BZINTS: Fermi energy:   -5.100772;  120.000000 electrons
         Band energy:-0.154107E+04;  BLOECHL correction:   -0.006418
       DOS:  cpu time      0.0101: real time      0.0101
    CHARGE:  cpu time      3.4221: real time      3.4452
    MIXING:  cpu time      0.1779: real time      0.1791
    --------------------------------------------
      LOOP:  cpu time     34.9016: real time     35.1736

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1526055E-04  (-0.9548023E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048843 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023481      0.506596     -0.825586 electrons x Angstroem
 Tr[quadrupol]     -1018.829205

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160590 eV
 added-field ion interaction         18.261411 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19015E-01    rms(broyden)= 0.19015E-01
  rms(prec ) = 0.24860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6791
 11.0394 11.0394  3.5753  3.5753  2.9466  2.5707  2.5707  2.3859  2.0384  1.8475
  1.8475  1.5914  1.5914  1.6455  1.6455  0.4568  0.4568  0.1364  0.1364  0.8200
  0.8200  0.0000  1.0904  1.0904  0.6083  0.6083  1.0618  1.0618  0.9782  0.9782
  0.2074  0.2702  0.4692  0.4692  0.7250  0.7250  0.7389  0.7389  0.5742  0.8933
  0.8160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68968649
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.37623831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20422402
  PAW double counting   =     10801.34831043   -10826.22996916
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.07115226
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330352 eV

  energy without entropy =     -236.85330352  energy(sigma->0) =     -236.85330352


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.3580: real time      1.3659
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     30.7063: real time     30.9591
 BZINTS: Fermi energy:   -5.100737;  120.000000 electrons
         Band energy:-0.154107E+04;  BLOECHL correction:   -0.006269
       DOS:  cpu time      0.0100: real time      0.0100
    CHARGE:  cpu time      3.4290: real time      3.4523
    MIXING:  cpu time      0.1880: real time      0.1888
    --------------------------------------------
      LOOP:  cpu time     35.6960: real time     35.9809

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1693697E-03  (-0.1681701E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022947      0.506331     -0.825156 electrons x Angstroem
 Tr[quadrupol]     -1018.835557

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160422 eV
 added-field ion interaction         18.251884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31211E-02    rms(broyden)= 0.31208E-02
  rms(prec ) = 0.41211E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6370
 10.4904 10.4904  3.9048  2.9167  2.9167  2.5959  2.5959  2.4794  2.0738  1.8381
  1.8381  1.5699  1.5699  1.6230  1.6230  0.9008  0.9008  1.3502  1.3502  1.2175
  1.2175  0.3436  0.3436  0.1336  0.1336  0.5851  0.5851  0.0000  0.3264  0.3264
  0.8889  0.8889  0.5196  0.5196  0.4730  0.4730  0.7360  0.7360  0.8914  0.7992
  0.7941  0.7941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68032680
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.37007177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20413470
  PAW double counting   =     10801.34619576   -10826.22784177
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.06771313
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85313415 eV

  energy without entropy =     -236.85313415  energy(sigma->0) =     -236.85313415


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      1.3605: real time      1.3680
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     29.6082: real time     29.8638
 BZINTS: Fermi energy:   -5.100804;  120.000000 electrons
         Band energy:-0.154108E+04;  BLOECHL correction:   -0.006401
       DOS:  cpu time      0.0097: real time      0.0097
    CHARGE:  cpu time      3.4205: real time      3.4420
    MIXING:  cpu time      0.1908: real time      0.1922
    --------------------------------------------
      LOOP:  cpu time     34.5947: real time     34.8807

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1414096E-03  (-0.4479164E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101110 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023401      0.506556     -0.825522 electrons x Angstroem
 Tr[quadrupol]     -1018.827116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160564 eV
 added-field ion interaction         18.259979 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23504E-02    rms(broyden)= 0.23504E-02
  rms(prec ) = 0.31053E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6582
 10.8215 10.8215  4.1580  2.8215  2.8215  2.5541  2.5541  2.4770  2.2008  1.3458
  1.3458  1.8799  1.8799  1.5825  1.5825  1.4542  1.4542  1.5191  1.5191  1.2111
  1.2111  0.6187  0.6187  0.2829  0.2829  0.1316  0.1316  0.0000  0.8624  0.8624
  0.4206  0.4206  0.6905  0.6905  0.4139  0.4139  0.4225  0.5497  0.8017  0.8017
  0.9137  0.9137  0.8454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68827949
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.36950985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419991
  PAW double counting   =     10801.34759917   -10826.22925497
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.07642458
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85327556 eV

  energy without entropy =     -236.85327556  energy(sigma->0) =     -236.85327556


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.3656: real time      1.3727
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     32.9560: real time     33.2166
 BZINTS: Fermi energy:   -5.100844;  120.000000 electrons
         Band energy:-0.154108E+04;  BLOECHL correction:   -0.006417
       DOS:  cpu time      0.0105: real time      0.0106
    CHARGE:  cpu time      3.4015: real time      3.4394
    MIXING:  cpu time      0.1990: real time      0.2002
    --------------------------------------------
      LOOP:  cpu time     37.9374: real time     38.2443

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1793489E-04  (-0.2248991E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5083831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023475      0.506593     -0.825581 electrons x Angstroem
 Tr[quadrupol]     -1018.823971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160588 eV
 added-field ion interaction         18.261302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47022E-02    rms(broyden)= 0.47021E-02
  rms(prec ) = 0.61334E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6672
 11.0111 11.0111  4.4897  2.9522  2.9522  2.4207  2.4207  2.4177  1.8061  1.8061
  1.4339  1.4339  2.1000  1.8305  1.8305  1.6410  1.6410  0.8046  0.8046  0.1068
  0.1068  0.0000  0.4881  0.4881  0.1670  0.1670  1.2212  1.2212  1.3505  1.2269
  1.2269  0.6798  0.6798  0.3474  0.4120  0.4120  0.7988  0.7988  0.5987  0.8717
  0.8717  0.7314  0.7314  0.8471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68957879
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.36738005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421167
  PAW double counting   =     10801.34781342   -10826.22947105
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.07988154
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329350 eV

  energy without entropy =     -236.85329350  energy(sigma->0) =     -236.85329350


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      1.3630: real time      1.3704
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time     30.7056: real time     30.9428
 BZINTS: Fermi energy:   -5.100840;  120.000000 electrons
         Band energy:-0.154108E+04;  BLOECHL correction:   -0.006374
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      3.4192: real time      3.4422
    MIXING:  cpu time      0.1819: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time     35.6851: real time     35.9536

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.4630147E-04  (-0.1613085E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023328      0.506520     -0.825462 electrons x Angstroem
 Tr[quadrupol]     -1018.825110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160541 eV
 added-field ion interaction         18.258671 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25378E-02    rms(broyden)= 0.25378E-02
  rms(prec ) = 0.33461E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6460
  9.3364  9.3364  3.7659  3.0068  2.7893  2.7893  2.5837  2.4661  1.5818  1.5818
  1.9844  1.9844  1.7529  1.7529  1.6246  1.6246  1.6613  1.1333  1.1333  0.1891
  0.1891  1.2234  0.5711  0.5711  0.0505  0.0000  0.9338  0.9338  0.1695  0.6906
  0.6906  0.5662  0.5662  0.7740  0.7740  0.6169  0.6169  0.4516  0.7216  0.6500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68699395
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.36503115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20418793
  PAW double counting   =     10801.34738819   -10826.22904220
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.07957918
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85324720 eV

  energy without entropy =     -236.85324720  energy(sigma->0) =     -236.85324720


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.3633: real time      1.3704
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.5865: real time     29.8407
 BZINTS: Fermi energy:   -5.100851;  120.000000 electrons
         Band energy:-0.154108E+04;  BLOECHL correction:   -0.006415
       DOS:  cpu time      0.0097: real time      0.0097
    CHARGE:  cpu time      3.4218: real time      3.4492
    MIXING:  cpu time      0.1770: real time      0.1780
    --------------------------------------------
      LOOP:  cpu time     34.5630: real time     34.8527

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4491732E-04  (-0.5062070E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5099743 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023473      0.506592     -0.825580 electrons x Angstroem
 Tr[quadrupol]     -1018.822803

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160587 eV
 added-field ion interaction         18.261270 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18094E-02    rms(broyden)= 0.18094E-02
  rms(prec ) = 0.23882E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7434
 11.8754 11.8754  3.6387  2.9500  2.9500  2.2205  2.2205  2.5263  2.4433  2.4433
  1.3962  1.3962  1.7813  1.7813  1.6117  1.6117  1.6832  1.1752  1.1752  1.2321
  0.3531  0.3531  0.5628  0.5628  0.9357  0.9357  0.0370  0.0000  0.7443  0.7443
  0.1434  0.8334  0.8334  0.6328  0.6328  0.3763  0.5044  0.5044  0.5985  0.5985
  0.6053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68954717
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.36566448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421772
  PAW double counting   =     10801.34847637   -10826.23013306
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.08157109
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329211 eV

  energy without entropy =     -236.85329211  energy(sigma->0) =     -236.85329211


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.3639: real time      1.3717
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     31.6070: real time     31.8499
 BZINTS: Fermi energy:   -5.100864;  120.000000 electrons
         Band energy:-0.154108E+04;  BLOECHL correction:   -0.006417
       DOS:  cpu time      0.0098: real time      0.0099
    CHARGE:  cpu time      3.4401: real time      3.4627
    MIXING:  cpu time      0.1861: real time      0.1875
    --------------------------------------------
      LOOP:  cpu time     36.6134: real time     36.8881

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1641740E-04  (-0.1128284E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048849 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023519      0.506615     -0.825617 electrons x Angstroem
 Tr[quadrupol]     -1018.821267

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160601 eV
 added-field ion interaction         18.262087 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19006E-01    rms(broyden)= 0.19006E-01
  rms(prec ) = 0.24851E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7204
 11.9175 11.9175  3.2598  3.0981  3.0981  2.5648  2.4946  2.4946  2.0988  2.0988
  1.5645  1.5645  1.8654  1.8654  1.5987  1.5987  1.6848  1.2092  1.2092  1.2440
  0.6081  0.6081  0.4208  0.4208  0.9358  0.9358  0.0467  0.0467  0.0000  0.7062
  0.7062  0.2486  0.8065  0.8065  0.3792  0.4916  0.4916  0.6292  0.6292  0.6421
  0.6421  0.6056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69035065
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.36502010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20422592
  PAW double counting   =     10801.34875653   -10826.23041418
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.08304262
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330853 eV

  energy without entropy =     -236.85330853  energy(sigma->0) =     -236.85330853


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.3623: real time      1.3698
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     30.7090: real time     30.9725
 BZINTS: Fermi energy:   -5.100813;  120.000000 electrons
         Band energy:-0.154108E+04;  BLOECHL correction:   -0.006267
       DOS:  cpu time      0.0100: real time      0.0100
    CHARGE:  cpu time      3.4378: real time      3.4603
    MIXING:  cpu time      0.1911: real time      0.1925
    --------------------------------------------
      LOOP:  cpu time     35.7152: real time     36.0102

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1730537E-03  (-0.1708709E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102998 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022966      0.506341     -0.825171 electrons x Angstroem
 Tr[quadrupol]     -1018.829137

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160428 eV
 added-field ion interaction         18.252223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31276E-02    rms(broyden)= 0.31273E-02
  rms(prec ) = 0.41318E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6657
 10.5785 10.5785  3.3297  3.3297  2.9511  2.6715  2.6715  1.6673  1.6673  2.5624
  1.8970  1.8970  1.9925  1.9925  1.8674  1.6091  1.6091  1.3194  1.2457  1.2457
  0.5435  0.5435  0.6896  0.6896  0.9702  0.9702  0.0599  0.0599  0.0001  0.6729
  0.6729  0.2331  0.5738  0.5738  0.4154  0.4154  0.8121  0.8121  0.6666  0.6666
  0.6202  0.6202  0.6609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68065946
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.36033109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20412985
  PAW double counting   =     10801.34621596   -10826.22786123
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.07778369
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85313548 eV

  energy without entropy =     -236.85313548  energy(sigma->0) =     -236.85313548


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.3681: real time      1.3758
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     29.6905: real time     29.9504
 BZINTS: Fermi energy:   -5.100906;  120.000000 electrons
         Band energy:-0.154109E+04;  BLOECHL correction:   -0.006403
       DOS:  cpu time      0.0118: real time      0.0119
    CHARGE:  cpu time      3.4249: real time      3.4474
    MIXING:  cpu time      0.2023: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time     34.7026: real time     34.9942

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1456880E-03  (-0.5188063E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101099 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023445      0.506578     -0.825557 electrons x Angstroem
 Tr[quadrupol]     -1018.818962

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160578 eV
 added-field ion interaction         18.260762 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23539E-02    rms(broyden)= 0.23539E-02
  rms(prec ) = 0.31055E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7066
 11.8506 11.8506  3.1797  2.9744  2.9744  1.4898  1.4898  2.5286  2.5286  2.3917
  2.3917  1.9245  1.9245  1.8287  1.8287  1.5876  1.5876  1.8204  1.3211  1.3211
  0.6550  0.6550  0.9960  0.9960  0.0387  0.0000  0.2183  0.2183  0.8603  0.8603
  0.6232  0.6232  0.2538  0.5884  0.5884  0.4547  0.4547  0.8962  0.8962  0.7745
  0.7745  0.6012  0.6012  0.6662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68904890
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.35835809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419697
  PAW double counting   =     10801.34746184   -10826.22911793
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.08834811
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85328117 eV

  energy without entropy =     -236.85328117  energy(sigma->0) =     -236.85328117


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.3665: real time      1.3734
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     33.9329: real time     34.1966
 BZINTS: Fermi energy:   -5.100949;  120.000000 electrons
         Band energy:-0.154109E+04;  BLOECHL correction:   -0.006415
       DOS:  cpu time      0.0105: real time      0.0105
    CHARGE:  cpu time      3.4119: real time      3.4365
    MIXING:  cpu time      0.1830: real time      0.1842
    --------------------------------------------
      LOOP:  cpu time     38.9096: real time     39.2060

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1428477E-04  (-0.9276562E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5096625 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023508      0.506609     -0.825608 electrons x Angstroem
 Tr[quadrupol]     -1018.815654

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160598 eV
 added-field ion interaction         18.261892 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54736E-03    rms(broyden)= 0.54735E-03
  rms(prec ) = 0.73151E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8158
 13.7519 13.7519  3.1046  3.1046  2.7537  2.5624  2.3319  2.3319  1.8920  1.8920
  1.1905  1.1905  1.5417  1.5417  1.7323  1.7323  1.6977  1.6977  0.9538  0.9538
  1.1052  1.1052  0.4585  0.4585  0.0000  0.0535  0.1931  0.1931  0.8549  0.8549
  0.6406  0.6406  0.5855  0.5855  0.2276  0.4096  0.6447  0.6447  0.5859  0.6801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69015889
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.35588513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420813
  PAW double counting   =     10801.34781663   -10826.22947418
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.09195505
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329545 eV

  energy without entropy =     -236.85329545  energy(sigma->0) =     -236.85329545


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.3658: real time      1.3743
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     31.4691: real time     31.7327
 BZINTS: Fermi energy:   -5.100985;  120.000000 electrons
         Band energy:-0.154110E+04;  BLOECHL correction:   -0.006415
       DOS:  cpu time      0.0100: real time      0.0101
    CHARGE:  cpu time      3.4029: real time      3.4255
    MIXING:  cpu time      0.1777: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time     36.4302: real time     36.7262

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2204440E-04  (-0.1581898E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023575      0.506642     -0.825662 electrons x Angstroem
 Tr[quadrupol]     -1018.812580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160619 eV
 added-field ion interaction         18.263082 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18981E-01    rms(broyden)= 0.18981E-01
  rms(prec ) = 0.24826E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8234
 14.0591 14.0591  2.9001  2.9001  2.7224  2.7224  1.7960  1.7960  2.2961  2.2961
  1.9450  1.9450  1.8461  1.7370  1.7370  1.2897  1.2897  1.2575  1.2575  1.3456
  1.0930  1.0930  0.8786  0.8786  0.4642  0.4642  0.0001  0.2355  0.2355  0.0488
  0.1001  0.9565  0.6735  0.6735  0.3343  0.3343  0.5789  0.5789  0.6470  0.6470
  0.6449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69132747
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.35384804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421573
  PAW double counting   =     10801.34778306   -10826.22944284
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.09518814
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331750 eV

  energy without entropy =     -236.85331750  energy(sigma->0) =     -236.85331750


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.3630: real time      1.3706
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     30.5269: real time     30.7807
 BZINTS: Fermi energy:   -5.100962;  120.000000 electrons
         Band energy:-0.154109E+04;  BLOECHL correction:   -0.006298
       DOS:  cpu time      0.0102: real time      0.0102
    CHARGE:  cpu time      3.4138: real time      3.4426
    MIXING:  cpu time      0.1853: real time      0.1866
    --------------------------------------------
      LOOP:  cpu time     35.5040: real time     35.7956

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1455751E-03  (-0.1327626E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102625 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023125      0.506420     -0.825299 electrons x Angstroem
 Tr[quadrupol]     -1018.818626

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160478 eV
 added-field ion interaction         18.255060 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30107E-02    rms(broyden)= 0.30104E-02
  rms(prec ) = 0.39566E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8484
 14.6436 14.6436  3.1885  2.9748  2.9748  2.6116  2.4885  2.4885  1.9944  1.9944
  1.3121  1.3121  1.8055  1.8055  1.5344  1.5344  1.9154  1.5371  1.5371  0.5093
  0.5093  0.0000  0.0430  0.2017  0.2017  0.8714  0.8714  1.0909  1.0909  0.9290
  0.9290  0.2604  0.2604  0.9116  0.6627  0.6627  0.5720  0.5720  0.6653  0.4941
  0.4941  0.5334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68344709
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.34907557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20412802
  PAW double counting   =     10801.34508602   -10826.22673664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.09185610
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85317192 eV

  energy without entropy =     -236.85317192  energy(sigma->0) =     -236.85317192


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.3634: real time      1.3726
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     29.9791: real time     30.2351
 BZINTS: Fermi energy:   -5.101049;  120.000000 electrons
         Band energy:-0.154110E+04;  BLOECHL correction:   -0.006411
       DOS:  cpu time      0.0102: real time      0.0102
    CHARGE:  cpu time      3.4181: real time      3.4408
    MIXING:  cpu time      0.1980: real time      0.1994
    --------------------------------------------
      LOOP:  cpu time     34.9737: real time     35.2631

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1214944E-03  (-0.5263599E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100886 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023525      0.506617     -0.825621 electrons x Angstroem
 Tr[quadrupol]     -1018.809095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160603 eV
 added-field ion interaction         18.262187 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22927E-02    rms(broyden)= 0.22927E-02
  rms(prec ) = 0.30112E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7713
 13.0490 13.0490  3.3625  2.9979  2.9979  2.6114  2.4760  2.4760  1.7514  1.7514
  1.9675  1.9675  1.9420  1.8057  1.8057  1.3599  1.3599  1.3657  1.3657  1.2316
  1.2316  1.2991  0.5225  0.5225  0.9009  0.9009  0.0000  0.0401  0.2048  0.2048
  0.9677  0.6110  0.6110  0.2704  0.2704  0.8108  0.6461  0.6461  0.5707  0.5707
  0.6462  0.5117  0.5117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69044850
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.34656106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20418718
  PAW double counting   =     10801.34618933   -10826.22784797
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.10154466
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329341 eV

  energy without entropy =     -236.85329341  energy(sigma->0) =     -236.85329341


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.3703: real time      1.3775
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.8585: real time     33.1340
 BZINTS: Fermi energy:   -5.101084;  120.000000 electrons
         Band energy:-0.154111E+04;  BLOECHL correction:   -0.006415
       DOS:  cpu time      0.0103: real time      0.0104
    CHARGE:  cpu time      3.4838: real time      3.5151
    MIXING:  cpu time      0.1993: real time      0.2016
    --------------------------------------------
      LOOP:  cpu time     37.9269: real time     38.2433

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2646513E-04  (-0.1733959E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023606      0.506657     -0.825687 electrons x Angstroem
 Tr[quadrupol]     -1018.805734

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160628 eV
 added-field ion interaction         18.263627 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18961E-01    rms(broyden)= 0.18961E-01
  rms(prec ) = 0.24804E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7359
 12.9663 12.9663  3.4170  2.9712  2.9712  2.6097  2.4396  2.4396  1.6028  1.6028
  1.8277  1.8277  1.9676  1.8988  1.8988  1.4270  1.4270  1.3973  1.3973  1.2109
  1.2109  1.2961  1.1536  0.4558  0.4558  0.0000  0.0400  0.3038  0.3038  0.7905
  0.7905  0.1406  0.9469  0.7325  0.7325  0.3148  0.5431  0.5431  0.6837  0.6837
  0.5892  0.5892  0.3923  0.4214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69186327
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.34448349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420298
  PAW double counting   =     10801.34668597   -10826.22834609
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.10507778
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331988 eV

  energy without entropy =     -236.85331988  energy(sigma->0) =     -236.85331988


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.3690: real time      1.3776
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     30.5874: real time     30.8236
 BZINTS: Fermi energy:   -5.101041;  120.000000 electrons
         Band energy:-0.154110E+04;  BLOECHL correction:   -0.006291
       DOS:  cpu time      0.0098: real time      0.0099
    CHARGE:  cpu time      3.4048: real time      3.4271
    MIXING:  cpu time      0.1839: real time      0.1854
    --------------------------------------------
      LOOP:  cpu time     35.5598: real time     35.8284

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1527900E-03  (-0.1404973E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102736 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023127      0.506420     -0.825301 electrons x Angstroem
 Tr[quadrupol]     -1018.813186

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160478 eV
 added-field ion interaction         18.255091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30606E-02    rms(broyden)= 0.30603E-02
  rms(prec ) = 0.40201E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4573
  7.0598  3.9921  3.9921  2.8994  2.9855  2.9855  2.4615  2.4615  2.2781  2.0196
  2.0196  1.7844  1.7844  1.2572  1.2572  1.6153  0.5868  0.5868  1.2581  1.2581
  0.9735  0.9735  1.1114  1.1114  0.7381  0.7381  0.0760  0.0000  0.1031  0.2491
  0.2491  0.6507  0.6507  0.4998  0.4998  0.7531  0.6160  0.6160  0.5690  0.5690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68347706
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.34078137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20411380
  PAW double counting   =     10801.34416052   -10826.22581059
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.10016177
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85316709 eV

  energy without entropy =     -236.85316709  energy(sigma->0) =     -236.85316709


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.3710: real time      1.3785
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     29.7441: real time     29.9790
 BZINTS: Fermi energy:   -5.101151;  120.000000 electrons
         Band energy:-0.154111E+04;  BLOECHL correction:   -0.006413
       DOS:  cpu time      0.0099: real time      0.0100
    CHARGE:  cpu time      3.4255: real time      3.4475
    MIXING:  cpu time      0.1789: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time     34.7351: real time     35.0010

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1322183E-03  (-0.1199267E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5098311 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023569      0.506639     -0.825657 electrons x Angstroem
 Tr[quadrupol]     -1018.801819

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160617 eV
 added-field ion interaction         18.262984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12556E-02    rms(broyden)= 0.12556E-02
  rms(prec ) = 0.16459E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4554
  6.2334  4.6545  3.4402  3.4402  3.2403  3.2403  2.4871  2.4871  2.2727  2.0931
  2.0931  1.5813  1.5813  1.3782  1.3782  1.5605  1.3549  1.3549  0.5653  0.5653
  0.9881  0.9881  0.0794  1.1124  1.1124  0.0000  0.6471  0.6471  0.1005  0.2363
  0.2363  0.8419  0.8419  0.5274  0.5274  0.6933  0.6933  0.6264  0.6264  0.5186
  0.6264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69123146
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.33690501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20418010
  PAW double counting   =     10801.34554517   -10826.22720402
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.11198227
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329931 eV

  energy without entropy =     -236.85329931  energy(sigma->0) =     -236.85329931


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.3699: real time      1.3777
    SETDIJ:  cpu time      0.0066: real time      0.0067
     EDDAV:  cpu time     32.4088: real time     32.6821
 BZINTS: Fermi energy:   -5.101181;  120.000000 electrons
         Band energy:-0.154112E+04;  BLOECHL correction:   -0.006413
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      3.4076: real time      3.4307
    MIXING:  cpu time      0.1842: real time      0.1851
    --------------------------------------------
      LOOP:  cpu time     37.3876: real time     37.6928

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1093950E-04  (-0.7515418E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5049016 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023608      0.506658     -0.825688 electrons x Angstroem
 Tr[quadrupol]     -1018.799199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160629 eV
 added-field ion interaction         18.263667 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18893E-01    rms(broyden)= 0.18893E-01
  rms(prec ) = 0.24726E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4602
  6.9594  4.6721  3.4712  3.4712  3.0316  3.0316  2.7155  2.7155  2.2548  2.1640
  2.1640  1.6364  1.6364  1.3711  1.3711  1.5583  1.3713  1.3713  0.5148  0.5148
  0.6598  0.6598  0.9902  0.9902  0.0476  0.0000  0.0333  1.1162  1.1162  0.2160
  0.5877  0.5877  0.8451  0.8451  0.7197  0.7197  0.6213  0.6213  0.6550  0.3492
  0.4758  0.4758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69190268
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.33455863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20418956
  PAW double counting   =     10801.34604489   -10826.22770395
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.11502006
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331025 eV

  energy without entropy =     -236.85331025  energy(sigma->0) =     -236.85331025


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.3641: real time      1.3723
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time     30.4921: real time     30.7347
 BZINTS: Fermi energy:   -5.101128;  120.000000 electrons
         Band energy:-0.154111E+04;  BLOECHL correction:   -0.006274
       DOS:  cpu time      0.0098: real time      0.0100
    CHARGE:  cpu time      3.4329: real time      3.4620
    MIXING:  cpu time      0.1962: real time      0.1974
    --------------------------------------------
      LOOP:  cpu time     35.5018: real time     35.7830

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1575656E-03  (-0.1600125E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102961 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023095      0.506404     -0.825274 electrons x Angstroem
 Tr[quadrupol]     -1018.807141

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160468 eV
 added-field ion interaction         18.254509 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31404E-02    rms(broyden)= 0.31401E-02
  rms(prec ) = 0.41330E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4127
  6.2829  3.6743  3.1803  3.1803  3.3606  3.3606  2.5380  2.5380  2.5389  2.2422
  2.0113  2.0113  1.7412  1.7412  1.5819  1.2368  1.2368  0.7090  0.7090  1.2997
  1.2997  0.9785  0.9785  0.1774  0.0000  0.1492  0.1492  0.0889  0.6312  0.6312
  0.8766  0.8766  0.8558  0.8558  0.6349  0.6349  0.4144  0.4144  0.6321  0.6321
  0.4968  0.5815  0.5815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68290578
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.33090709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20409491
  PAW double counting   =     10801.34302845   -10826.22467706
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.10943294
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85315268 eV

  energy without entropy =     -236.85315268  energy(sigma->0) =     -236.85315268


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.3677: real time      1.3785
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.6613: real time     29.9277
 BZINTS: Fermi energy:   -5.101250;  120.000000 electrons
         Band energy:-0.154112E+04;  BLOECHL correction:   -0.006413
       DOS:  cpu time      0.0102: real time      0.0102
    CHARGE:  cpu time      3.4321: real time      3.4613
    MIXING:  cpu time      0.1986: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time     34.6746: real time     34.9822

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1613258E-03  (-0.9643459E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5049003 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023632      0.506670     -0.825708 electrons x Angstroem
 Tr[quadrupol]     -1018.794574

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160637 eV
 added-field ion interaction         18.264093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18897E-01    rms(broyden)= 0.18897E-01
  rms(prec ) = 0.24733E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4037
  6.8030  3.8551  3.8551  3.3196  3.3196  2.4895  2.4895  2.4780  1.5510  1.5510
  2.2321  2.0296  2.0296  1.8136  1.8136  1.3802  1.3802  1.5815  1.2613  1.2613
  0.2562  0.2562  0.9350  0.9350  0.3613  0.3613  0.0000  0.0121  0.6703  0.6703
  0.2240  0.6310  0.6310  0.8877  0.8877  0.7989  0.7989  0.6734  0.6734  0.4728
  0.4728  0.6576  0.5905  0.4103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69232072
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.32728720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20417516
  PAW double counting   =     10801.34498179   -10826.22664168
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.12269806
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331401 eV

  energy without entropy =     -236.85331401  energy(sigma->0) =     -236.85331401


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.3636: real time      1.3725
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     29.6713: real time     29.9070
 BZINTS: Fermi energy:   -5.101206;  120.000000 electrons
         Band energy:-0.154112E+04;  BLOECHL correction:   -0.006269
       DOS:  cpu time      0.0108: real time      0.0109
    CHARGE:  cpu time      3.4373: real time      3.4605
    MIXING:  cpu time      0.1846: real time      0.1854
    --------------------------------------------
      LOOP:  cpu time     34.6725: real time     34.9414

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1642847E-03  (-0.1656783E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5103046 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023102      0.506408     -0.825280 electrons x Angstroem
 Tr[quadrupol]     -1018.802152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160470 eV
 added-field ion interaction         18.254636 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31825E-02    rms(broyden)= 0.31822E-02
  rms(prec ) = 0.41847E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3322
  5.1794  5.1794  3.1114  3.3339  3.0577  2.3337  2.3337  2.2703  2.2703  2.1599
  1.7822  1.7822  0.8013  1.4769  1.4769  1.0997  1.0997  1.0471  1.0471  0.7236
  0.7236  0.8898  0.8898  0.6221  0.6221  0.4127  0.4127  0.7088  0.7088  0.0170
  0.0002  0.0637  0.1665  0.4912  0.4912  0.6328  0.6328  0.3419  0.4468  0.4468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68302988
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.32253817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20407901
  PAW double counting   =     10801.34231188   -10826.22396029
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.11790730
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85314972 eV

  energy without entropy =     -236.85314972  energy(sigma->0) =     -236.85314972


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.3780: real time      1.3851
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.6217: real time     29.8683
 BZINTS: Fermi energy:   -5.101331;  120.000000 electrons
         Band energy:-0.154113E+04;  BLOECHL correction:   -0.006412
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      3.4227: real time      3.4486
    MIXING:  cpu time      0.1814: real time      0.1823
    --------------------------------------------
      LOOP:  cpu time     34.6189: real time     34.8995

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1576910E-03  (-0.2646229E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5049834 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023636      0.506673     -0.825712 electrons x Angstroem
 Tr[quadrupol]     -1018.789407

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160638 eV
 added-field ion interaction         18.264179 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18540E-01    rms(broyden)= 0.18540E-01
  rms(prec ) = 0.24274E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4124
  5.7570  5.3416  5.3416  3.3769  3.0614  1.9380  1.9380  2.5355  2.3316  2.3316
  2.1892  2.1892  1.4776  1.4776  1.1029  1.1029  0.1733  1.0530  1.0530  0.6720
  0.6720  0.9286  0.9286  0.0000  0.8019  0.8019  0.8645  0.8645  0.6573  0.6573
  0.0522  0.1431  0.3736  0.3736  0.3235  0.3235  0.3463  0.6592  0.6592  0.5163
  0.5163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69240577
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.31857167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20415981
  PAW double counting   =     10801.34434460   -10826.22600387
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.13147732
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330741 eV

  energy without entropy =     -236.85330741  energy(sigma->0) =     -236.85330741


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.3646: real time      1.3724
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.5395: real time     29.7995
 BZINTS: Fermi energy:   -5.101268;  120.000000 electrons
         Band energy:-0.154113E+04;  BLOECHL correction:   -0.006243
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      3.4029: real time      3.4265
    MIXING:  cpu time      0.1859: real time      0.1869
    --------------------------------------------
      LOOP:  cpu time     34.5080: real time     34.8004

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1806847E-03  (-0.1918918E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5103368 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023034      0.506374     -0.825226 electrons x Angstroem
 Tr[quadrupol]     -1018.798333

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160449 eV
 added-field ion interaction         18.253432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32984E-02    rms(broyden)= 0.32981E-02
  rms(prec ) = 0.43475E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3302
  5.3849  5.3849  3.5075  3.0666  1.4246  1.4246  2.0846  2.0846  2.3812  2.3812
  2.4033  2.1615  2.1615  1.5666  1.5666  1.1325  1.1325  1.1498  1.1498  0.7317
  0.7317  0.9714  0.9714  0.7652  0.7652  0.0001  0.3112  0.3112  0.0527  0.3049
  0.3049  0.4897  0.4897  0.6898  0.6898  0.3689  0.3689  0.6734  0.6734  0.5504
  0.5504  0.5536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68184771
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.31391449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20405267
  PAW double counting   =     10801.34130987   -10826.22295582
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.12530193
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85312673 eV

  energy without entropy =     -236.85312673  energy(sigma->0) =     -236.85312673


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.3726: real time      1.3799
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.8423: real time     30.0957
 BZINTS: Fermi energy:   -5.101423;  120.000000 electrons
         Band energy:-0.154114E+04;  BLOECHL correction:   -0.006411
       DOS:  cpu time      0.0096: real time      0.0097
    CHARGE:  cpu time      3.4250: real time      3.4478
    MIXING:  cpu time      0.1917: real time      0.1928
    --------------------------------------------
      LOOP:  cpu time     34.8460: real time     35.1308

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.2004170E-03  (-0.1778381E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5049018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023708      0.506708     -0.825769 electrons x Angstroem
 Tr[quadrupol]     -1018.782980

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160661 eV
 added-field ion interaction         18.265453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18871E-01    rms(broyden)= 0.18871E-01
  rms(prec ) = 0.24709E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5541
 10.0565  7.0050  7.0050  3.2390  3.2390  2.3943  2.3943  2.4328  2.0763  2.0763
  2.1643  1.8033  1.2352  1.2352  1.4574  1.4574  1.1913  1.1913  0.9000  0.9000
  0.6245  0.6245  0.4263  0.4263  0.0001  0.0421  0.0421  0.8897  0.8246  0.8246
  0.6479  0.6479  0.7140  0.7140  0.5981  0.5981  0.2929  0.2929  0.5702  0.3313
  0.3313  0.4552  0.4552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69365698
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.30959144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20415038
  PAW double counting   =     10801.34358834   -10826.22524888
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.14171780
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85332715 eV

  energy without entropy =     -236.85332715  energy(sigma->0) =     -236.85332715


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.3698: real time      1.3773
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     29.5444: real time     29.7774
 BZINTS: Fermi energy:   -5.101343;  120.000000 electrons
         Band energy:-0.154113E+04;  BLOECHL correction:   -0.006273
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      3.4180: real time      3.4410
    MIXING:  cpu time      0.1988: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time     34.5463: real time     34.8113

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.1674378E-03  (-0.1589562E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5103008 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023165      0.506439     -0.825331 electrons x Angstroem
 Tr[quadrupol]     -1018.793293

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160490 eV
 added-field ion interaction         18.255771 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31912E-02    rms(broyden)= 0.31909E-02
  rms(prec ) = 0.41827E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6356
 14.8668  6.5830  6.5830  3.2881  3.2881  2.2007  2.2007  2.3739  2.3739  2.3411
  2.3411  1.6887  1.2424  1.2424  1.4648  1.4648  1.1762  1.1762  0.8080  0.8080
  0.4803  0.4803  0.3488  0.3488  0.9943  0.9943  0.0062  0.0008  0.0326  0.8794
  0.7489  0.7489  0.6585  0.6585  0.6860  0.6860  0.3701  0.3701  0.5138  0.5138
  0.4797  0.4797  0.4155  0.5580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68414523
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.30754011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20405518
  PAW double counting   =     10801.34135315   -10826.22300156
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.13400686
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85315971 eV

  energy without entropy =     -236.85315971  energy(sigma->0) =     -236.85315971


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.3689: real time      1.3858
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     28.8682: real time     29.0933
 BZINTS: Fermi energy:   -5.101449;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006386
       DOS:  cpu time      0.0093: real time      0.0094
    CHARGE:  cpu time      3.4290: real time      3.4516
    MIXING:  cpu time      0.1844: real time      0.1854
    --------------------------------------------
      LOOP:  cpu time     33.8647: real time     34.1304

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1215390E-03  (-0.3506257E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023580      0.506645     -0.825666 electrons x Angstroem
 Tr[quadrupol]     -1018.782376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160621 eV
 added-field ion interaction         18.263174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25826E-02    rms(broyden)= 0.25826E-02
  rms(prec ) = 0.33674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4293
  6.6139  6.6139  4.7912  3.3194  3.3194  2.4308  2.3370  2.3370  0.9007  1.7429
  1.7429  1.4014  1.4014  1.4699  1.4699  1.0366  1.0366  0.8389  0.8389  0.3476
  0.3476  1.0835  1.0437  1.0437  0.8053  0.8053  0.0000  0.0399  0.2846  0.2846
  0.6231  0.6231  0.7145  0.7145  0.3926  0.3926  0.5829  0.5829  0.4091  0.4091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69141856
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.30337532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20412194
  PAW double counting   =     10801.34315718   -10826.22481341
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.14562546
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85328125 eV

  energy without entropy =     -236.85328125  energy(sigma->0) =     -236.85328125


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.3727: real time      1.3800
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     33.4247: real time     33.6995
 BZINTS: Fermi energy:   -5.101466;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006381
       DOS:  cpu time      0.0105: real time      0.0105
    CHARGE:  cpu time      3.4245: real time      3.4468
    MIXING:  cpu time      0.1792: real time      0.1805
    --------------------------------------------
      LOOP:  cpu time     38.4174: real time     38.7230

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4178462E-05  (-0.4518616E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023576      0.506642     -0.825662 electrons x Angstroem
 Tr[quadrupol]     -1018.780629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160619 eV
 added-field ion interaction         18.263095 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26221E-02    rms(broyden)= 0.26221E-02
  rms(prec ) = 0.34173E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4401
  7.4484  7.4484  4.5840  2.9041  2.9041  2.4542  2.4542  1.0707  2.3848  2.2393
  1.4415  1.4415  1.3728  1.3728  1.4357  1.4357  0.9788  0.9788  0.2672  0.2672
  0.8998  0.8998  1.0812  0.0001  0.0288  0.7949  0.7949  0.2845  0.2845  0.7977
  0.7977  0.8454  0.4738  0.4738  0.3125  0.6127  0.6127  0.5778  0.5778  0.5668
  0.4425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69134040
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.30103218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20413304
  PAW double counting   =     10801.34441533   -10826.22606970
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.14789922
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85327707 eV

  energy without entropy =     -236.85327707  energy(sigma->0) =     -236.85327707


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      1.3728: real time      1.3801
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     29.5916: real time     29.8462
 BZINTS: Fermi energy:   -5.101451;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006396
       DOS:  cpu time      0.0102: real time      0.0102
    CHARGE:  cpu time      3.4273: real time      3.4501
    MIXING:  cpu time      0.1843: real time      0.1852
    --------------------------------------------
      LOOP:  cpu time     34.5916: real time     34.8772

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1605756E-04  (-0.4147148E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101317 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023627      0.506668     -0.825704 electrons x Angstroem
 Tr[quadrupol]     -1018.779883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160635 eV
 added-field ion interaction         18.264019 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25315E-02    rms(broyden)= 0.25315E-02
  rms(prec ) = 0.32969E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4285
  7.4154  7.4154  4.3871  2.9126  2.9126  2.4750  2.4750  2.3685  2.2315  0.8636
  1.6303  1.6303  1.3849  1.3849  1.3590  1.3590  1.1013  1.1013  0.3587  0.9852
  0.9852  0.0977  0.0977  1.0084  0.0000  0.5277  0.5277  0.7930  0.7930  0.8172
  0.8172  0.8384  0.2484  0.2484  0.5031  0.5031  0.6415  0.6415  0.5369  0.5369
  0.4652  0.6165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69224806
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.30154436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20416385
  PAW double counting   =     10801.34642716   -10826.22808148
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.14834162
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329313 eV

  energy without entropy =     -236.85329313  energy(sigma->0) =     -236.85329313


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      1.3727: real time      1.3808
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     30.8177: real time     31.0600
 BZINTS: Fermi energy:   -5.101400;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006404
       DOS:  cpu time      0.0094: real time      0.0094
    CHARGE:  cpu time      3.4311: real time      3.4540
    MIXING:  cpu time      0.1904: real time      0.1915
    --------------------------------------------
      LOOP:  cpu time     35.8262: real time     36.1006

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.7749946E-05  (-0.5122289E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101095 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023639      0.506674     -0.825713 electrons x Angstroem
 Tr[quadrupol]     -1018.781661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160639 eV
 added-field ion interaction         18.264219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24266E-02    rms(broyden)= 0.24266E-02
  rms(prec ) = 0.31664E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4447
  7.8850  7.8850  3.3280  3.0242  3.0242  2.4951  2.4951  2.1450  2.1450  2.3498
  2.2797  1.7561  0.5594  0.5594  1.2240  1.2240  1.0210  1.0210  1.1058  1.1058
  1.1337  0.0808  0.0808  0.0001  0.7360  0.7360  0.8382  0.8382  0.9279  0.9279
  0.5607  0.5607  0.1531  0.7668  0.7668  0.3228  0.6690  0.6690  0.5957  0.5096
  0.5096  0.5537  0.5537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69244509
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.30451180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20418550
  PAW double counting   =     10801.34821157   -10826.22986490
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.14560160
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330088 eV

  energy without entropy =     -236.85330088  energy(sigma->0) =     -236.85330088


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.3752: real time      1.3836
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     29.9882: real time     30.2203
 BZINTS: Fermi energy:   -5.101346;  120.000000 electrons
         Band energy:-0.154114E+04;  BLOECHL correction:   -0.006412
       DOS:  cpu time      0.0106: real time      0.0106
    CHARGE:  cpu time      3.4278: real time      3.4527
    MIXING:  cpu time      0.2051: real time      0.2064
    --------------------------------------------
      LOOP:  cpu time     35.0117: real time     35.2784

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1735312E-04  (-0.8519850E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5049022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023671      0.506690     -0.825740 electrons x Angstroem
 Tr[quadrupol]     -1018.783364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160649 eV
 added-field ion interaction         18.264803 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18887E-01    rms(broyden)= 0.18887E-01
  rms(prec ) = 0.24716E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4702
  8.2223  8.2223  3.3603  3.1201  3.1201  2.4763  2.4763  2.3707  2.3707  2.4284
  2.4284  1.8883  0.7446  1.1636  1.1636  1.1587  1.1587  1.1042  1.1042  1.1193
  1.1193  0.1204  0.1204  0.8795  0.8795  0.0003  0.0443  0.6200  0.6200  0.7840
  0.7840  0.8303  0.8303  0.2449  0.3221  0.5794  0.5794  0.6969  0.6015  0.6015
  0.4849  0.6078  0.5675  0.5675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69301863
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.30848631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420745
  PAW double counting   =     10801.34944186   -10826.23109622
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.14223890
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331823 eV

  energy without entropy =     -236.85331823  energy(sigma->0) =     -236.85331823


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      1.3657: real time      1.3748
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     29.9020: real time     30.1477
 BZINTS: Fermi energy:   -5.101258;  120.000000 electrons
         Band energy:-0.154113E+04;  BLOECHL correction:   -0.006293
       DOS:  cpu time      0.0100: real time      0.0100
    CHARGE:  cpu time      3.3989: real time      3.4220
    MIXING:  cpu time      0.1829: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time     34.8644: real time     35.1435

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1390452E-03  (-0.1381382E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102698 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023211      0.506462     -0.825368 electrons x Angstroem
 Tr[quadrupol]     -1018.793475

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160505 eV
 added-field ion interaction         18.256579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30356E-02    rms(broyden)= 0.30353E-02
  rms(prec ) = 0.39950E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4894
  9.6151  5.8237  5.8237  3.0561  3.0561  2.3836  2.3836  2.2698  2.1673  2.1673
  1.4690  1.4690  1.1818  1.1818  1.3362  0.2384  0.2384  0.8366  0.8366  1.0847
  1.0847  0.8088  0.8088  0.0001  0.3860  0.3860  0.1872  0.1872  0.6790  0.6790
  0.6618  0.6618  0.7364  0.7364  0.6517  0.3602  0.4500  0.4500  0.5219  0.5219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68493935
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.30929300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20411838
  PAW double counting   =     10801.34644631   -10826.22809283
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.13313265
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85317918 eV

  energy without entropy =     -236.85317918  energy(sigma->0) =     -236.85317918


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      1.3733: real time      1.3802
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     29.7467: real time     30.1440
 BZINTS: Fermi energy:   -5.101364;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006413
       DOS:  cpu time      0.0121: real time      0.0122
    CHARGE:  cpu time      3.4086: real time      3.4403
    MIXING:  cpu time      0.1800: real time      0.1812
    --------------------------------------------
      LOOP:  cpu time     34.7255: real time     35.1628

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1423463E-03  (-0.1053034E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5048989 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023683      0.506696     -0.825749 electrons x Angstroem
 Tr[quadrupol]     -1018.781511

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160653 eV
 added-field ion interaction         18.265008 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18910E-01    rms(broyden)= 0.18910E-01
  rms(prec ) = 0.24743E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4425
  7.5309  5.5958  5.5958  3.1309  3.1309  2.5873  2.5873  2.4751  2.4751  1.6149
  1.6149  0.9310  1.4663  1.4663  1.2459  1.2459  1.0513  1.0513  0.8349  0.8349
  0.8824  0.8824  0.2720  0.2720  0.6630  0.6630  0.0001  0.8685  0.0435  0.6903
  0.6903  0.2725  0.2725  0.2380  0.6817  0.6817  0.6249  0.5119  0.5119  0.4775
  0.4775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69322023
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.30554210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420515
  PAW double counting   =     10801.34922917   -10826.23088529
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.14538395
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85332153 eV

  energy without entropy =     -236.85332153  energy(sigma->0) =     -236.85332153


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      1.3693: real time      1.3776
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     29.0101: real time     29.2687
 BZINTS: Fermi energy:   -5.101364;  120.000000 electrons
         Band energy:-0.154114E+04;  BLOECHL correction:   -0.006327
       DOS:  cpu time      0.0099: real time      0.0099
    CHARGE:  cpu time      3.4275: real time      3.4547
    MIXING:  cpu time      0.1849: real time      0.1859
    --------------------------------------------
      LOOP:  cpu time     34.0067: real time     34.3019

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.1032757E-03  (-0.9595801E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023370      0.506541     -0.825497 electrons x Angstroem
 Tr[quadrupol]     -1018.784668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160555 eV
 added-field ion interaction         18.259431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28939E-02    rms(broyden)= 0.28936E-02
  rms(prec ) = 0.37905E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5375
 11.3079  5.4350  5.4350  3.0363  3.0363  2.0435  2.0435  2.5973  2.5973  2.4252
  2.4252  1.2746  1.2746  0.9937  0.9937  1.3727  1.3727  1.1107  1.1107  0.1980
  0.8292  0.8292  0.9124  0.9124  0.2009  0.2009  0.0000  0.4450  0.4450  0.8035
  0.8035  0.2720  0.2720  0.7985  0.7985  0.6649  0.6649  0.5245  0.5245  0.5982
  0.4949  0.4949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68774059
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.30070681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20414941
  PAW double counting   =     10801.34784329   -10826.22949292
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.14458708
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85321826 eV

  energy without entropy =     -236.85321826  energy(sigma->0) =     -236.85321826


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      1.3711: real time      1.3801
    SETDIJ:  cpu time      0.0076: real time      0.0077
     EDDAV:  cpu time     28.6842: real time     28.9412
 BZINTS: Fermi energy:   -5.101394;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006384
       DOS:  cpu time      0.0097: real time      0.0098
    CHARGE:  cpu time      3.4073: real time      3.4298
    MIXING:  cpu time      0.1965: real time      0.1975
    --------------------------------------------
      LOOP:  cpu time     33.6766: real time     33.9660

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.6217719E-04  (-0.9804184E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101441 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023563      0.506636     -0.825653 electrons x Angstroem
 Tr[quadrupol]     -1018.780515

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160615 eV
 added-field ion interaction         18.262876 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25342E-02    rms(broyden)= 0.25342E-02
  rms(prec ) = 0.33256E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6457
 16.6833  5.1022  5.1022  3.4065  3.4065  2.3998  2.3998  2.4339  2.4339  2.0510
  2.0510  1.3557  1.3557  1.1405  1.1405  1.3813  1.3813  0.1486  0.9248  0.9248
  0.0001  0.2051  0.2051  0.4342  0.4342  1.0029  1.0029  0.8258  0.8258  1.0243
  1.0243  0.0995  0.6876  0.6876  0.7745  0.7745  0.3314  0.5211  0.5211  0.6361
  0.5237  0.5237  0.4756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69112575
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.30038104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20417723
  PAW double counting   =     10801.34842525   -10826.23007912
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.14838377
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85328043 eV

  energy without entropy =     -236.85328043  energy(sigma->0) =     -236.85328043


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      1.3763: real time      1.3838
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     31.4587: real time     31.6974
 BZINTS: Fermi energy:   -5.101421;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006412
       DOS:  cpu time      0.0105: real time      0.0106
    CHARGE:  cpu time      3.3934: real time      3.4151
    MIXING:  cpu time      0.1984: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time     36.4431: real time     36.7119

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3186154E-04  (-0.1564836E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5051146 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023676      0.506692     -0.825744 electrons x Angstroem
 Tr[quadrupol]     -1018.777421

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160651 eV
 added-field ion interaction         18.264890 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18016E-01    rms(broyden)= 0.18016E-01
  rms(prec ) = 0.23578E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6339
 17.4196  4.8376  4.8376  3.5174  3.5174  2.2680  2.2680  2.5373  2.5373  2.3756
  2.3756  1.2350  1.2350  1.2323  1.2323  1.3305  1.3305  0.8676  0.8676  0.8677
  0.8677  0.1817  0.4764  0.4764  0.0002  0.1578  0.1578  1.1022  0.0555  0.8380
  0.8380  0.9458  0.7757  0.7757  0.8409  0.8409  0.5091  0.5091  0.2823  0.5617
  0.5617  0.5934  0.4881  0.3637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69310386
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29959361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419980
  PAW double counting   =     10801.34928291   -10826.23093895
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15120157
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331229 eV

  energy without entropy =     -236.85331229  energy(sigma->0) =     -236.85331229


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      1.3700: real time      1.3775
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     30.1147: real time     30.3564
 BZINTS: Fermi energy:   -5.101391;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006292
       DOS:  cpu time      0.0099: real time      0.0100
    CHARGE:  cpu time      3.4111: real time      3.4342
    MIXING:  cpu time      0.1845: real time      0.1854
    --------------------------------------------
      LOOP:  cpu time     35.0949: real time     35.3682

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1290627E-03  (-0.1305323E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102740 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023260      0.506486     -0.825408 electrons x Angstroem
 Tr[quadrupol]     -1018.783134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160520 eV
 added-field ion interaction         18.257465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30688E-02    rms(broyden)= 0.30685E-02
  rms(prec ) = 0.40309E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4009
  5.8219  5.8219  2.4609  2.4609  3.5450  2.7303  2.4771  2.4771  2.2294  2.2294
  2.2669  0.9025  0.9025  1.3153  1.3153  1.5809  1.3411  1.3411  0.9446  0.9446
  0.9460  0.9460  1.0265  1.0265  1.0066  0.1648  0.1648  0.0023  0.0023  0.2170
  0.3759  0.3759  0.5880  0.5880  0.6773  0.6773  0.6675  0.3825  0.5499  0.5428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68580915
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29561548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20412337
  PAW double counting   =     10801.34706859   -10826.22871508
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.14768904
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85318323 eV

  energy without entropy =     -236.85318323  energy(sigma->0) =     -236.85318323


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      1.3800: real time      1.3875
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     29.5786: real time     29.8278
 BZINTS: Fermi energy:   -5.101445;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006401
       DOS:  cpu time      0.0101: real time      0.0101
    CHARGE:  cpu time      3.4234: real time      3.4459
    MIXING:  cpu time      0.1787: real time      0.1796
    --------------------------------------------
      LOOP:  cpu time     34.5757: real time     34.8560

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1167542E-03  (-0.3386630E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101197 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023640      0.506674     -0.825714 electrons x Angstroem
 Tr[quadrupol]     -1018.775789

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160639 eV
 added-field ion interaction         18.264243 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24416E-02    rms(broyden)= 0.24416E-02
  rms(prec ) = 0.31993E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4175
  6.1984  4.8120  4.8120  3.4188  2.3136  2.3136  2.6998  2.6921  2.6921  2.2749
  0.8330  1.6804  1.6804  1.7576  1.7576  0.9822  0.9822  1.2061  1.2061  0.9147
  0.9147  0.9834  0.9834  0.1289  0.8035  0.8035  0.0002  0.1378  0.1378  0.3657
  0.3657  0.7178  0.5646  0.5646  0.6335  0.6335  0.2464  0.3689  0.3689  0.5835
  0.5835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69246806
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29527332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20418690
  PAW double counting   =     10801.34888005   -10826.23053490
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15486204
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329999 eV

  energy without entropy =     -236.85329999  energy(sigma->0) =     -236.85329999


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      1.3772: real time      1.3850
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     32.6199: real time     32.8825
 BZINTS: Fermi energy:   -5.101454;  120.000000 electrons
         Band energy:-0.154116E+04;  BLOECHL correction:   -0.006408
       DOS:  cpu time      0.0094: real time      0.0095
    CHARGE:  cpu time      3.4279: real time      3.4496
    MIXING:  cpu time      0.1835: real time      0.1843
    --------------------------------------------
      LOOP:  cpu time     37.6228: real time     37.9157

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7163015E-05  (-0.1095445E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100931 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023668      0.506688     -0.825737 electrons x Angstroem
 Tr[quadrupol]     -1018.774806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160648 eV
 added-field ion interaction         18.264746 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23395E-02    rms(broyden)= 0.23395E-02
  rms(prec ) = 0.30627E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4498
  5.8199  4.8142  4.8142  4.3411  2.5740  2.5740  2.7211  2.7211  2.7244  2.2550
  1.7238  1.7238  1.7216  1.7216  0.5919  1.0459  1.0459  1.3297  1.3297  0.9271
  0.9271  1.0820  1.0820  0.7308  0.7308  0.0249  0.1829  0.1829  0.0002  0.8899
  0.8899  0.4137  0.4137  0.2262  0.6073  0.6073  0.7636  0.4358  0.4358  0.6087
  0.6087  0.5255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69296250
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29522310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419445
  PAW double counting   =     10801.34917837   -10826.23083405
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15542059
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330715 eV

  energy without entropy =     -236.85330715  energy(sigma->0) =     -236.85330715


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      1.3778: real time      1.3856
    SETDIJ:  cpu time      0.0071: real time      0.0071
     EDDAV:  cpu time     30.5098: real time     30.7649
 BZINTS: Fermi energy:   -5.101451;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006411
       DOS:  cpu time      0.0103: real time      0.0104
    CHARGE:  cpu time      3.4101: real time      3.4338
    MIXING:  cpu time      0.1930: real time      0.1939
    --------------------------------------------
      LOOP:  cpu time     35.5081: real time     35.7957

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.3023917E-05  (-0.3685251E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5098667 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023678      0.506693     -0.825745 electrons x Angstroem
 Tr[quadrupol]     -1018.774874

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160651 eV
 added-field ion interaction         18.264924 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14155E-02    rms(broyden)= 0.14155E-02
  rms(prec ) = 0.18527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4332
  5.7515  4.7700  4.7700  3.9853  2.7206  2.7206  2.8645  2.7989  2.7989  2.2809
  1.6619  1.6619  0.6340  1.0793  1.0793  1.7748  1.6704  1.3142  1.3142  0.9217
  0.9217  1.1305  1.1305  0.7529  0.7529  0.8560  0.8560  0.0289  0.0002  0.3553
  0.3553  0.6987  0.6987  0.1498  0.1498  0.3303  0.3303  0.5101  0.5101  0.7617
  0.6153  0.6153  0.5439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69313755
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29598199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419626
  PAW double counting   =     10801.34916779   -10826.23082378
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15484127
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331017 eV

  energy without entropy =     -236.85331017  energy(sigma->0) =     -236.85331017


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      1.3772: real time      1.3843
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     26.9874: real time     27.1972
 BZINTS: Fermi energy:   -5.101437;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006408
       DOS:  cpu time      0.0104: real time      0.0105
    CHARGE:  cpu time      3.4202: real time      3.4423
    MIXING:  cpu time      0.2043: real time      0.2053
    --------------------------------------------
      LOOP:  cpu time     32.0051: real time     32.2453

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.3842677E-05  (-0.1285540E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023663      0.506685     -0.825733 electrons x Angstroem
 Tr[quadrupol]     -1018.775792

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160646 eV
 added-field ion interaction         18.264645 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23433E-02    rms(broyden)= 0.23433E-02
  rms(prec ) = 0.30684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4337
  5.2778  4.9836  4.9836  2.9295  2.9295  2.8537  2.8537  2.7900  2.7900  2.3129
  2.0512  2.0512  0.8210  1.1203  1.1203  1.2589  1.2589  1.5471  1.4080  1.4080
  1.1672  1.1672  0.9149  0.9149  0.0159  0.0003  0.1562  0.1562  0.3465  0.3465
  0.8026  0.8026  0.8517  0.8517  0.8462  0.8462  0.6124  0.6124  0.3091  0.4524
  0.4524  0.6357  0.5354  0.5354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69286338
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29719421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419484
  PAW double counting   =     10801.34912624   -10826.23078176
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15335009
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330633 eV

  energy without entropy =     -236.85330633  energy(sigma->0) =     -236.85330633


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      1.3774: real time      1.3850
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     28.7780: real time     29.0134
 BZINTS: Fermi energy:   -5.101431;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006412
       DOS:  cpu time      0.0111: real time      0.0112
    CHARGE:  cpu time      3.4338: real time      3.4557
    MIXING:  cpu time      0.1831: real time      0.1839
    --------------------------------------------
      LOOP:  cpu time     33.7884: real time     34.0541

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.5758628E-05  (-0.9969914E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5053605 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023679      0.506694     -0.825746 electrons x Angstroem
 Tr[quadrupol]     -1018.775901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160652 eV
 added-field ion interaction         18.264942 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17012E-01    rms(broyden)= 0.17012E-01
  rms(prec ) = 0.22263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4585
  9.3082  4.3137  4.3137  3.2239  2.6770  2.6770  2.6571  2.3166  2.3166  1.2088
  1.9884  1.9884  1.8305  1.1269  1.1269  1.1904  1.1904  0.6542  0.6542  1.0184
  1.0184  0.1386  0.7898  0.7898  0.9249  0.9249  0.0001  0.1186  0.1186  0.4994
  0.4994  0.8397  0.7138  0.7138  0.2762  0.2762  0.4293  0.4293  0.4832  0.5745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69315534
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29821689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419897
  PAW double counting   =     10801.34923234   -10826.23088817
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15262894
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331209 eV

  energy without entropy =     -236.85331209  energy(sigma->0) =     -236.85331209


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      1.3696: real time      1.3772
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     31.0722: real time     31.3755
 BZINTS: Fermi energy:   -5.101408;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006298
       DOS:  cpu time      0.0103: real time      0.0104
    CHARGE:  cpu time      3.4397: real time      3.4743
    MIXING:  cpu time      0.1784: real time      0.1792
    --------------------------------------------
      LOOP:  cpu time     36.0751: real time     36.4215

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1218480E-03  (-0.1185534E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102653 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023284      0.506498     -0.825428 electrons x Angstroem
 Tr[quadrupol]     -1018.781019

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160528 eV
 added-field ion interaction         18.257899 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30282E-02    rms(broyden)= 0.30279E-02
  rms(prec ) = 0.39801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5658
  8.4135  8.4135  5.5934  3.3619  3.1694  3.1694  2.2190  2.2190  1.7734  1.7734
  2.0949  2.0949  1.9850  1.1608  1.1608  0.5990  0.5990  1.2105  1.2105  1.0184
  1.0184  0.8076  0.8076  0.8841  0.8841  0.0865  0.1633  0.1633  0.0001  0.5951
  0.5951  0.0875  0.8233  0.6996  0.6996  0.3283  0.3283  0.4309  0.4309  0.5499
  0.5767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68623603
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29372282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20412780
  PAW double counting   =     10801.34716157   -10826.22880808
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15002001
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85319024 eV

  energy without entropy =     -236.85319024  energy(sigma->0) =     -236.85319024


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      1.3766: real time      1.3836
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     29.6040: real time     29.8354
 BZINTS: Fermi energy:   -5.101460;  120.000000 electrons
         Band energy:-0.154116E+04;  BLOECHL correction:   -0.006398
       DOS:  cpu time      0.0103: real time      0.0104
    CHARGE:  cpu time      3.4063: real time      3.4286
    MIXING:  cpu time      0.1850: real time      0.1863
    --------------------------------------------
      LOOP:  cpu time     34.5870: real time     34.8491

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1074703E-03  (-0.2959518E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101245 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023636      0.506672     -0.825711 electrons x Angstroem
 Tr[quadrupol]     -1018.774189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160638 eV
 added-field ion interaction         18.264171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24590E-02    rms(broyden)= 0.24590E-02
  rms(prec ) = 0.32234E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5548
  8.1434  8.1434  5.6321  3.7171  3.1314  3.1314  2.1805  2.1805  2.2245  2.2245
  1.7370  1.7370  1.9501  0.9608  0.9608  1.1081  1.1081  1.2705  1.2705  1.1869
  0.8840  0.8840  0.3231  0.3231  0.1097  0.0001  0.8167  0.8167  0.0945  0.0945
  0.5999  0.5999  0.8686  0.6990  0.6990  0.7214  0.3209  0.4161  0.4161  0.5344
  0.5397  0.5397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69239743
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29387663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20418538
  PAW double counting   =     10801.34867274   -10826.23032761
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15618427
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329771 eV

  energy without entropy =     -236.85329771  energy(sigma->0) =     -236.85329771


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      1.3769: real time      1.3840
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     32.6366: real time     32.9119
 BZINTS: Fermi energy:   -5.101472;  120.000000 electrons
         Band energy:-0.154116E+04;  BLOECHL correction:   -0.006411
       DOS:  cpu time      0.0106: real time      0.0106
    CHARGE:  cpu time      3.4209: real time      3.4517
    MIXING:  cpu time      0.1945: real time      0.1958
    --------------------------------------------
      LOOP:  cpu time     37.6444: real time     37.9589

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1324578E-04  (-0.7693873E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5097735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023687      0.506697     -0.825752 electrons x Angstroem
 Tr[quadrupol]     -1018.772765

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160654 eV
 added-field ion interaction         18.265075 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10350E-02    rms(broyden)= 0.10350E-02
  rms(prec ) = 0.13540E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4732
  6.8566  5.4071  5.4071  3.8687  3.8687  3.5247  2.2843  2.2031  2.2031  1.9589
  1.9589  1.6459  1.6459  1.0503  1.0503  1.5369  1.0906  1.0906  1.2520  1.2520
  0.2525  0.9233  0.9233  0.2914  0.2914  0.0000  0.8821  0.8821  0.0883  0.5809
  0.5809  0.8656  0.4609  0.4609  0.7376  0.7112  0.7112  0.5251  0.5251  0.5525
  0.4990  0.2114  0.2344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69328605
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29423961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419664
  PAW double counting   =     10801.34906869   -10826.23072474
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15673325
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331096 eV

  energy without entropy =     -236.85331096  energy(sigma->0) =     -236.85331096


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      1.3778: real time      1.3854
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     28.6265: real time     28.8738
 BZINTS: Fermi energy:   -5.101464;  120.000000 electrons
         Band energy:-0.154116E+04;  BLOECHL correction:   -0.006402
       DOS:  cpu time      0.0097: real time      0.0097
    CHARGE:  cpu time      3.4219: real time      3.4436
    MIXING:  cpu time      0.1982: real time      0.1992
    --------------------------------------------
      LOOP:  cpu time     33.6401: real time     33.9177

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.9704800E-05  (-0.6057296E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101185 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023653      0.506681     -0.825725 electrons x Angstroem
 Tr[quadrupol]     -1018.773540

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160643 eV
 added-field ion interaction         18.264479 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24434E-02    rms(broyden)= 0.24434E-02
  rms(prec ) = 0.31990E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5325
  7.0413  7.0413  7.0337  3.8418  3.8418  3.4143  2.2063  2.2063  2.2303  1.9641
  1.9641  1.7073  1.7073  1.7006  1.0635  1.0635  1.1377  1.1377  1.3041  1.3041
  0.9163  0.9163  0.3564  0.3564  0.8957  0.8957  0.6865  0.6865  0.0039  0.0008
  0.1021  0.1808  0.1808  0.2630  0.5342  0.5342  0.7084  0.7084  0.7600  0.7080
  0.5578  0.5578  0.4773  0.5335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69270046
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29475165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20418849
  PAW double counting   =     10801.34862492   -10826.23028032
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15561841
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330125 eV

  energy without entropy =     -236.85330125  energy(sigma->0) =     -236.85330125


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      1.3771: real time      1.3849
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     28.3770: real time     28.6005
 BZINTS: Fermi energy:   -5.101457;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006410
       DOS:  cpu time      0.0094: real time      0.0094
    CHARGE:  cpu time      3.4795: real time      3.5024
    MIXING:  cpu time      0.1850: real time      0.1858
    --------------------------------------------
      LOOP:  cpu time     33.4326: real time     33.6877

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.8488869E-05  (-0.3490752E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5099853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023680      0.506694     -0.825747 electrons x Angstroem
 Tr[quadrupol]     -1018.773484

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160652 eV
 added-field ion interaction         18.264959 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18998E-02    rms(broyden)= 0.18998E-02
  rms(prec ) = 0.24864E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5438
  7.7678  7.7678  4.5728  4.5728  4.0973  2.9970  2.3397  2.1041  2.1041  1.6875
  1.6875  1.6057  1.6057  1.2231  1.2231  0.7449  0.7449  1.2702  1.2702  0.7269
  0.7269  0.1290  0.1290  0.8394  0.8394  0.0001  0.0927  0.0927  0.4841  0.4841
  0.7804  0.7804  0.6525  0.6525  0.5676  0.5676  0.3870  0.3870  0.6007  0.4472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69317161
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29589181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419613
  PAW double counting   =     10801.34894686   -10826.23060256
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15496524
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330974 eV

  energy without entropy =     -236.85330974  energy(sigma->0) =     -236.85330974


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      1.3761: real time      1.3848
    SETDIJ:  cpu time      0.0049: real time      0.0051
     EDDAV:  cpu time     27.2816: real time     27.5169
 BZINTS: Fermi energy:   -5.101450;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006409
       DOS:  cpu time      0.0103: real time      0.0104
    CHARGE:  cpu time      3.3973: real time      3.4190
    MIXING:  cpu time      0.1786: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time     32.2488: real time     32.5179

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.2115074E-05  (-0.2672074E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100828 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023672      0.506690     -0.825740 electrons x Angstroem
 Tr[quadrupol]     -1018.773930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160649 eV
 added-field ion interaction         18.264805 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22971E-02    rms(broyden)= 0.22971E-02
  rms(prec ) = 0.30072E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5665
  7.8311  7.8311  4.9649  4.9649  3.8069  2.9734  2.3276  2.1012  2.1012  1.7758
  1.7758  1.7448  1.7448  0.9506  0.9506  1.3075  1.3075  1.2441  1.2441  0.8489
  0.8489  0.8806  0.8806  0.1332  0.1332  0.0000  0.1362  0.1362  0.1443  0.7011
  0.7011  0.7861  0.7861  0.6530  0.6530  0.5399  0.5399  0.5894  0.3988  0.3988
  0.3911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69302058
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29668531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419538
  PAW double counting   =     10801.34882244   -10826.23047784
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15401814
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330763 eV

  energy without entropy =     -236.85330763  energy(sigma->0) =     -236.85330763


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      1.3780: real time      1.3853
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     25.0895: real time     25.2844
 BZINTS: Fermi energy:   -5.101446;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006411
       DOS:  cpu time      0.0097: real time      0.0098
    CHARGE:  cpu time      3.4235: real time      3.4467
    MIXING:  cpu time      0.1886: real time      0.1895
    --------------------------------------------
      LOOP:  cpu time     30.0942: real time     30.3205

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2171335E-05  (-0.2049166E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5099376 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023678      0.506693     -0.825745 electrons x Angstroem
 Tr[quadrupol]     -1018.774003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160651 eV
 added-field ion interaction         18.264918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17033E-02    rms(broyden)= 0.17033E-02
  rms(prec ) = 0.22300E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5632
  7.9373  7.9373  5.0557  5.0557  3.6405  2.9418  2.5550  2.1104  2.1104  1.8527
  1.8527  1.7119  1.7119  0.9412  0.9412  0.3474  1.2927  1.2927  0.9319  0.9319
  1.2057  1.2057  0.8791  0.8791  0.7114  0.7114  0.0000  0.0603  0.2712  0.2712
  0.1029  0.7619  0.7619  0.6541  0.6541  0.5523  0.5523  0.3915  0.3915  0.3776
  0.4924  0.6143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69313188
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29734609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419778
  PAW double counting   =     10801.34883858   -10826.23049407
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15347315
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330980 eV

  energy without entropy =     -236.85330980  energy(sigma->0) =     -236.85330980


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      1.3758: real time      1.3833
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     25.8899: real time     26.1051
 BZINTS: Fermi energy:   -5.101441;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006409
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      3.4147: real time      3.4370
    MIXING:  cpu time      0.1870: real time      0.1944
    --------------------------------------------
      LOOP:  cpu time     30.8828: real time     31.1353

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.2422137E-05  (-0.5232893E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100847 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023669      0.506688     -0.825737 electrons x Angstroem
 Tr[quadrupol]     -1018.774297

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160648 eV
 added-field ion interaction         18.264754 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23034E-02    rms(broyden)= 0.23034E-02
  rms(prec ) = 0.30162E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4722
  5.8963  5.8963  4.3792  4.3792  3.2850  2.1071  2.4847  2.4847  2.7223  2.5285
  2.0461  2.0461  1.6416  1.6416  1.4146  1.4146  1.0317  1.0317  0.7534  0.7534
  1.1855  1.1855  0.8952  0.8952  0.7763  0.7763  0.3021  0.3021  0.0000  0.0599
  0.0826  0.5629  0.5629  0.7531  0.7531  0.3989  0.3989  0.6392  0.6392  0.4381
  0.5725  0.5725  0.6163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69297010
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29787895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419685
  PAW double counting   =     10801.34875212   -10826.23040737
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15277539
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330737 eV

  energy without entropy =     -236.85330737  energy(sigma->0) =     -236.85330737


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      1.3699: real time      1.3889
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time     24.7451: real time     24.9802
 BZINTS: Fermi energy:   -5.101440;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006412
       DOS:  cpu time      0.0098: real time      0.0098
    CHARGE:  cpu time      3.4208: real time      3.4438
    MIXING:  cpu time      0.1991: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time     29.7527: real time     30.0307

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.3288900E-05  (-0.8922256E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5093567 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023679      0.506694     -0.825746 electrons x Angstroem
 Tr[quadrupol]     -1018.774161

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160652 eV
 added-field ion interaction         18.264946 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67259E-03    rms(broyden)= 0.67256E-03
  rms(prec ) = 0.87910E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5306
  6.2075  6.2075  6.0053  4.9329  4.9329  3.2254  2.4655  2.4655  2.6621  2.0779
  2.0779  1.6251  1.6251  0.5644  1.3253  1.3253  1.1221  1.1221  0.7930  0.7930
  1.2654  1.2654  0.8443  0.8443  0.0000  0.0601  0.2683  0.2683  0.7439  0.7439
  0.7249  0.7249  0.1071  0.2101  0.7512  0.7512  0.6451  0.6451  0.3938  0.3938
  0.5191  0.5191  0.6265  0.4751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69315858
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29839695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419976
  PAW double counting   =     10801.34878977   -10826.23044525
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15245183
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331066 eV

  energy without entropy =     -236.85331066  energy(sigma->0) =     -236.85331066


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      1.3807: real time      1.3883
    SETDIJ:  cpu time      0.0048: real time      0.0049
     EDDAV:  cpu time     28.8687: real time     29.0934
 BZINTS: Fermi energy:   -5.101435;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006398
       DOS:  cpu time      0.0108: real time      0.0108
    CHARGE:  cpu time      3.4175: real time      3.4396
    MIXING:  cpu time      0.1825: real time      0.1834
    --------------------------------------------
      LOOP:  cpu time     33.8648: real time     34.1204

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.1462546E-04  (-0.2173811E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101259 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023631      0.506670     -0.825707 electrons x Angstroem
 Tr[quadrupol]     -1018.774854

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160636 eV
 added-field ion interaction         18.264080 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24697E-02    rms(broyden)= 0.24697E-02
  rms(prec ) = 0.32355E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5191
  6.5804  5.5107  5.5107  2.9848  3.3407  3.3407  3.0996  1.5018  2.2333  2.2333
  2.0579  1.6626  1.6626  1.2837  1.2837  0.9040  0.9040  1.5110  1.5110  1.0786
  0.8864  0.8864  0.7866  0.7866  0.7942  0.7942  0.0000  0.0407  0.0810  0.2924
  0.2924  0.5118  0.5118  0.3945  0.3945  0.6100  0.6100  0.6360  0.6360  0.6239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69230783
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29824718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419120
  PAW double counting   =     10801.34848819   -10826.23014247
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15172887
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329604 eV

  energy without entropy =     -236.85329604  energy(sigma->0) =     -236.85329604


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      1.3781: real time      1.3859
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     28.0057: real time     28.2220
 BZINTS: Fermi energy:   -5.101440;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006412
       DOS:  cpu time      0.0115: real time      0.0115
    CHARGE:  cpu time      3.4255: real time      3.4576
    MIXING:  cpu time      0.1779: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time     33.0034: real time     33.2606

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1447452E-04  (-0.1302696E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5092745 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023680      0.506694     -0.825747 electrons x Angstroem
 Tr[quadrupol]     -1018.773935

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160652 eV
 added-field ion interaction         18.264953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10072E-02    rms(broyden)= 0.10072E-02
  rms(prec ) = 0.13178E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6205
  8.4110  6.5515  6.5515  3.6502  3.2634  3.2634  3.3586  2.5446  2.5446  2.2921
  1.7363  1.7363  1.2941  1.2941  0.8270  0.8270  1.3745  1.3745  0.8629  0.8629
  0.9798  0.9798  0.8616  0.8616  1.0670  0.0433  0.0001  0.0527  0.1802  0.3009
  0.3009  0.7361  0.7361  0.4417  0.4417  0.7369  0.7369  0.4872  0.5871  0.6446
  0.6446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69316591
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29884490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420129
  PAW double counting   =     10801.34871248   -10826.23036806
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15201250
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331051 eV

  energy without entropy =     -236.85331051  energy(sigma->0) =     -236.85331051


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      1.3767: real time      1.3852
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     27.9370: real time     28.2002
 BZINTS: Fermi energy:   -5.101433;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006395
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      3.4229: real time      3.4458
    MIXING:  cpu time      0.1829: real time      0.1838
    --------------------------------------------
      LOOP:  cpu time     32.9348: real time     33.2302

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.1784981E-04  (-0.3046022E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101308 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023619      0.506664     -0.825698 electrons x Angstroem
 Tr[quadrupol]     -1018.774822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160633 eV
 added-field ion interaction         18.263872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24882E-02    rms(broyden)= 0.24882E-02
  rms(prec ) = 0.32608E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6712
  8.1433  7.9775  7.9775  3.6573  3.1657  3.1657  3.2707  2.7130  2.7130  2.2130
  1.6417  1.6417  0.9793  0.9793  1.3149  1.3149  1.3724  1.3116  1.3116  0.9663
  0.9663  1.0929  1.0929  0.8536  0.8536  0.0324  0.0002  0.0383  0.1215  0.3165
  0.3165  0.7390  0.7390  0.3216  0.5788  0.5788  0.6375  0.6375  0.6488  0.6488
  0.6234  0.5215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69210394
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29859463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419015
  PAW double counting   =     10801.34834422   -10826.22999829
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15117331
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329266 eV

  energy without entropy =     -236.85329266  energy(sigma->0) =     -236.85329266


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      1.3801: real time      1.3872
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     27.5800: real time     27.8076
 BZINTS: Fermi energy:   -5.101442;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006412
       DOS:  cpu time      0.0098: real time      0.0099
    CHARGE:  cpu time      3.4409: real time      3.4637
    MIXING:  cpu time      0.1940: real time      0.1955
    --------------------------------------------
      LOOP:  cpu time     32.6096: real time     32.8687

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1883368E-04  (-0.5519373E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5062108 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023684      0.506696     -0.825750 electrons x Angstroem
 Tr[quadrupol]     -1018.773472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160653 eV
 added-field ion interaction         18.265025 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13532E-01    rms(broyden)= 0.13532E-01
  rms(prec ) = 0.17711E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7579
  9.2055  9.3187  9.3187  4.3036  3.3929  3.3929  3.3422  2.8519  2.8519  2.2520
  1.5733  1.5733  0.9613  0.9613  1.4165  1.4165  1.2459  1.2459  0.9788  0.9788
  1.0826  1.0826  0.0516  0.9477  0.9477  0.8353  0.8353  0.0000  0.0447  0.1401
  0.3405  0.3405  0.7085  0.7085  0.5511  0.5511  0.4472  0.4472  0.6064  0.6064
  0.4766  0.6334  0.6207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69323687
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29906036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420301
  PAW double counting   =     10801.34867473   -10826.23033039
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15187061
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331150 eV

  energy without entropy =     -236.85331150  energy(sigma->0) =     -236.85331150


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      1.3740: real time      1.3812
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time     30.3277: real time     30.5717
 BZINTS: Fermi energy:   -5.101426;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006336
       DOS:  cpu time      0.0104: real time      0.0105
    CHARGE:  cpu time      3.4039: real time      3.4270
    MIXING:  cpu time      0.1980: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time     35.3196: real time     35.5948

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.8128335E-04  (-0.6568936E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102139 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023417      0.506564     -0.825535 electrons x Angstroem
 Tr[quadrupol]     -1018.776822

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160569 eV
 added-field ion interaction         18.260272 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28202E-02    rms(broyden)= 0.28200E-02
  rms(prec ) = 0.37035E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7537
  9.8368  9.8368  6.6449  6.6449  3.7893  3.3268  2.8996  2.8996  2.8223  2.2345
  1.9961  0.8828  0.8828  1.2786  1.2786  1.3187  1.3187  0.9928  0.9928  0.9074
  0.9074  1.1268  1.1268  1.1064  1.1064  0.0000  0.0183  0.0372  0.1947  0.1947
  0.8240  0.8240  0.6021  0.6021  0.6432  0.6432  0.5320  0.5320  0.4366  0.4366
  0.6701  0.6701  0.6305  0.5144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68856718
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29581012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20415633
  PAW double counting   =     10801.34738552   -10826.22903458
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15032980
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85323021 eV

  energy without entropy =     -236.85323021  energy(sigma->0) =     -236.85323021


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      1.3796: real time      1.3876
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     29.2046: real time     29.4511
 BZINTS: Fermi energy:   -5.101465;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006401
       DOS:  cpu time      0.0098: real time      0.0099
    CHARGE:  cpu time      3.4235: real time      3.4459
    MIXING:  cpu time      0.1868: real time      0.1881
    --------------------------------------------
      LOOP:  cpu time     34.2092: real time     34.4874

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.7035786E-04  (-0.1751802E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101209 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023653      0.506681     -0.825725 electrons x Angstroem
 Tr[quadrupol]     -1018.771863

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160643 eV
 added-field ion interaction         18.264468 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24521E-02    rms(broyden)= 0.24521E-02
  rms(prec ) = 0.32104E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7428
 12.4370 10.3762  6.3448  3.1679  3.7558  2.5413  2.5413  2.5704  1.9797  1.9797
  1.8828  1.4974  1.4974  0.8051  0.8051  1.0976  1.0976  0.9318  0.9318  1.0979
  1.0979  0.0669  0.0669  0.0000  0.9405  0.9405  0.0868  0.2457  0.2457  0.6971
  0.6971  0.3310  0.4557  0.4557  0.7457  0.7457  0.7538  0.5591  0.5591  0.6815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69268905
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29593594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419578
  PAW double counting   =     10801.34832433   -10826.22997936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15442970
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330057 eV

  energy without entropy =     -236.85330057  energy(sigma->0) =     -236.85330057


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      1.3812: real time      1.3885
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     31.7653: real time     32.0143
 BZINTS: Fermi energy:   -5.101469;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006405
       DOS:  cpu time      0.0103: real time      0.0104
    CHARGE:  cpu time      3.4410: real time      3.4645
    MIXING:  cpu time      0.1777: real time      0.1785
    --------------------------------------------
      LOOP:  cpu time     36.7805: real time     37.0609

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3965824E-05  (-0.2779287E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023668      0.506688     -0.825737 electrons x Angstroem
 Tr[quadrupol]     -1018.771264

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160648 eV
 added-field ion interaction         18.264740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24155E-02    rms(broyden)= 0.24155E-02
  rms(prec ) = 0.31614E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7152
 12.4124 10.4471  6.3947  3.1314  3.6837  2.4041  2.4041  2.3209  2.3209  1.8673
  1.8673  1.5508  1.5508  0.9209  0.9209  1.1113  1.1113  0.9154  0.9154  1.0007
  1.0007  0.9745  0.9745  0.1983  0.1983  0.0000  0.0876  0.0876  0.1291  0.7278
  0.7278  0.8165  0.8165  0.3314  0.4639  0.4639  0.6264  0.6264  0.6805  0.6805
  0.4581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69295657
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29617139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419936
  PAW double counting   =     10801.34850721   -10826.23016250
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15446904
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330454 eV

  energy without entropy =     -236.85330454  energy(sigma->0) =     -236.85330454


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      1.3830: real time      1.3906
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     25.8535: real time     26.0784
 BZINTS: Fermi energy:   -5.101468;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006406
       DOS:  cpu time      0.0098: real time      0.0098
    CHARGE:  cpu time      3.4394: real time      3.4645
    MIXING:  cpu time      0.1899: real time      0.1908
    --------------------------------------------
      LOOP:  cpu time     30.8803: real time     31.1388

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1128146E-05  (-0.7341685E-09)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101059 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023672      0.506690     -0.825741 electrons x Angstroem
 Tr[quadrupol]     -1018.771137

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160649 eV
 added-field ion interaction         18.264821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23946E-02    rms(broyden)= 0.23946E-02
  rms(prec ) = 0.31333E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7217
 10.4993  8.3311  8.3311  6.3754  3.6706  2.7187  2.3740  2.3740  2.0178  1.8442
  1.8442  1.5261  1.5261  1.1520  1.1520  0.7304  0.7304  1.1268  1.1268  0.8836
  0.8836  0.9665  0.9665  0.0000  0.1619  0.1619  0.0608  0.1248  0.7642  0.7642
  0.8423  0.8423  0.7184  0.7184  0.6711  0.6711  0.3405  0.3405  0.5476  0.5476
  0.4418  0.4418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69303597
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29658119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420004
  PAW double counting   =     10801.34840121   -10826.23005664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15414031
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330567 eV

  energy without entropy =     -236.85330567  energy(sigma->0) =     -236.85330567


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      1.3829: real time      1.3910
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     28.3341: real time     28.5685
 BZINTS: Fermi energy:   -5.101456;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006408
       DOS:  cpu time      0.0101: real time      0.0101
    CHARGE:  cpu time      3.4436: real time      3.4672
    MIXING:  cpu time      0.1922: real time      0.1934
    --------------------------------------------
      LOOP:  cpu time     33.3676: real time     33.6351

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1454400E-05  (-0.1587025E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100930 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023675      0.506691     -0.825742 electrons x Angstroem
 Tr[quadrupol]     -1018.771562

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160650 eV
 added-field ion interaction         18.264860 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23401E-02    rms(broyden)= 0.23401E-02
  rms(prec ) = 0.30628E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7603
 10.9749  9.0163  9.0163  6.4343  3.6429  2.8411  2.3395  2.3395  2.0924  0.9220
  0.9220  1.7485  1.5382  1.5382  1.1697  1.1697  1.2062  1.2062  1.3581  1.3581
  0.8203  0.8203  0.2442  0.2442  0.0000  0.0700  0.0700  0.9888  0.9888  0.1820
  0.7346  0.7346  0.8492  0.7933  0.7933  0.3171  0.4974  0.4974  0.6589  0.6589
  0.7083  0.6502  0.5363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69307467
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29772613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420294
  PAW double counting   =     10801.34851255   -10826.23016785
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15303856
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330712 eV

  energy without entropy =     -236.85330712  energy(sigma->0) =     -236.85330712


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      1.3890: real time      1.3966
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     28.8648: real time     29.0998
 BZINTS: Fermi energy:   -5.101443;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006412
       DOS:  cpu time      0.0104: real time      0.0104
    CHARGE:  cpu time      3.4239: real time      3.4471
    MIXING:  cpu time      0.1990: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time     33.8927: real time     34.1601

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.3625590E-05  (-0.9354591E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5093611 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023684      0.506696     -0.825750 electrons x Angstroem
 Tr[quadrupol]     -1018.771941

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160653 eV
 added-field ion interaction         18.265022 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65383E-03    rms(broyden)= 0.65379E-03
  rms(prec ) = 0.85491E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8258
 11.4280  9.9476  9.9476  6.5193  3.7174  3.3518  2.3466  2.3466  2.0621  1.9375
  1.9375  1.3767  1.3767  1.5353  1.5353  0.7374  0.7374  1.5505  1.2224  1.2224
  0.8922  0.8922  0.0000  0.1883  0.1883  0.0605  0.9723  0.9723  0.1635  0.7626
  0.7626  0.2452  0.3013  0.4383  0.4383  0.6446  0.6446  0.7803  0.7803  0.7827
  0.7827  0.6480  0.5804  0.5804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69323378
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29937049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420761
  PAW double counting   =     10801.34860168   -10826.23025711
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15156147
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331075 eV

  energy without entropy =     -236.85331075  energy(sigma->0) =     -236.85331075


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      1.3787: real time      1.3859
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     28.0783: real time     28.3136
 BZINTS: Fermi energy:   -5.101444;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006400
       DOS:  cpu time      0.0100: real time      0.0100
    CHARGE:  cpu time      3.4143: real time      3.4379
    MIXING:  cpu time      0.1815: real time      0.1824
    --------------------------------------------
      LOOP:  cpu time     33.0693: real time     33.3363

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.1252595E-04  (-0.1869866E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101236 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023643      0.506676     -0.825717 electrons x Angstroem
 Tr[quadrupol]     -1018.772305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160640 eV
 added-field ion interaction         18.264295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24620E-02    rms(broyden)= 0.24620E-02
  rms(prec ) = 0.32246E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7628
 12.6157  9.1288  5.1894  5.0712  3.6403  2.5487  2.5487  2.4747  2.4747  1.9009
  1.9009  1.4934  1.2077  1.2077  1.2989  1.2989  0.9511  0.9511  0.7110  0.7110
  0.1298  1.1389  1.0860  1.0860  0.0000  0.0628  0.7873  0.7873  0.1371  0.2972
  0.2972  0.7230  0.7230  0.3177  0.6195  0.6195  0.4962  0.6076  0.6076  0.6643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69251935
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29873516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419856
  PAW double counting   =     10801.34825395   -10826.22990859
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15146160
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329822 eV

  energy without entropy =     -236.85329822  energy(sigma->0) =     -236.85329822


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      1.3831: real time      1.3900
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     27.9580: real time     28.1745
 BZINTS: Fermi energy:   -5.101441;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006412
       DOS:  cpu time      0.0099: real time      0.0100
    CHARGE:  cpu time      3.4424: real time      3.4646
    MIXING:  cpu time      0.1852: real time      0.1860
    --------------------------------------------
      LOOP:  cpu time     32.9834: real time     33.2297

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1638089E-04  (-0.2833288E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5049631 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023694      0.506701     -0.825758 electrons x Angstroem
 Tr[quadrupol]     -1018.771639

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160656 eV
 added-field ion interaction         18.265204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18635E-01    rms(broyden)= 0.18635E-01
  rms(prec ) = 0.24388E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7778
 12.8788  9.7874  4.8780  5.0651  4.3613  2.6957  2.6957  2.3973  2.3973  1.9301
  1.9301  0.2818  1.2150  1.2150  1.3048  1.3048  1.4240  0.9888  0.9888  1.2530
  0.6127  0.6127  1.0608  1.0608  0.0000  0.0590  0.0947  0.7454  0.7454  0.3144
  0.3144  0.7877  0.7877  0.4269  0.5689  0.5689  0.6229  0.6229  0.6550  0.6183
  0.6183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69341274
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.30003199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421082
  PAW double counting   =     10801.34864011   -10826.23029583
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15108572
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331460 eV

  energy without entropy =     -236.85331460  energy(sigma->0) =     -236.85331460


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      1.3719: real time      1.3803
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     29.8554: real time     30.1014
 BZINTS: Fermi energy:   -5.101526;  120.000000 electrons
         Band energy:-0.154116E+04;  BLOECHL correction:   -0.006305
       DOS:  cpu time      0.0117: real time      0.0117
    CHARGE:  cpu time      3.4541: real time      3.4761
    MIXING:  cpu time      0.1853: real time      0.1862
    --------------------------------------------
      LOOP:  cpu time     34.8833: real time     35.1606

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.1133658E-03  (-0.1206970E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102577 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023345      0.506529     -0.825477 electrons x Angstroem
 Tr[quadrupol]     -1018.772537

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160547 eV
 added-field ion interaction         18.258987 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30101E-02    rms(broyden)= 0.30098E-02
  rms(prec ) = 0.39492E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7955
 13.0031  8.1941  8.1941  5.3524  4.2684  2.6425  2.6425  2.4467  2.4467  2.0237
  2.0237  1.7873  1.2663  1.2663  1.2862  1.2862  1.0215  1.0215  0.6422  0.6422
  1.0676  1.0347  1.0347  0.0609  0.1117  0.1117  0.0000  0.3042  0.3042  0.1250
  0.7965  0.7965  0.7833  0.7833  0.5189  0.5189  0.4246  0.6802  0.6802  0.5992
  0.5992  0.6194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68730434
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.28505652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20412686
  PAW double counting   =     10801.34631795   -10826.22796693
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15976220
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85320123 eV

  energy without entropy =     -236.85320123  energy(sigma->0) =     -236.85320123


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      1.3798: real time      1.3875
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     29.1430: real time     29.4030
 BZINTS: Fermi energy:   -5.101516;  120.000000 electrons
         Band energy:-0.154116E+04;  BLOECHL correction:   -0.006405
       DOS:  cpu time      0.0105: real time      0.0106
    CHARGE:  cpu time      3.3880: real time      3.4140
    MIXING:  cpu time      0.1911: real time      0.1923
    --------------------------------------------
      LOOP:  cpu time     34.1172: real time     34.4122

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1055691E-03  (-0.3911278E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101084 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023687      0.506698     -0.825753 electrons x Angstroem
 Tr[quadrupol]     -1018.767944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160654 eV
 added-field ion interaction         18.265087 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24128E-02    rms(broyden)= 0.24128E-02
  rms(prec ) = 0.31532E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7553
 13.0461  8.9594  6.4251  5.4050  4.2924  2.7178  2.7178  2.3307  2.3307  1.9964
  1.9964  2.0560  1.2797  1.2797  1.1108  1.1108  1.1765  1.1765  0.6523  0.6523
  1.0411  1.0411  1.0397  0.8046  0.8046  0.1590  0.1590  0.1008  0.4241  0.4241
  0.0000  0.0925  0.7544  0.7544  0.5794  0.5794  0.3451  0.6799  0.6799  0.6014
  0.6014  0.4839  0.6139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69329747
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29053021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419921
  PAW double counting   =     10801.34889177   -10826.23054668
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.16045362
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330680 eV

  energy without entropy =     -236.85330680  energy(sigma->0) =     -236.85330680


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      1.3819: real time      1.3907
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     31.6738: real time     31.9261
 BZINTS: Fermi energy:   -5.101475;  120.000000 electrons
         Band energy:-0.154116E+04;  BLOECHL correction:   -0.006399
       DOS:  cpu time      0.0106: real time      0.0106
    CHARGE:  cpu time      3.4101: real time      3.4330
    MIXING:  cpu time      0.1976: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time     36.6799: real time     36.9659

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.8106814E-05  (-0.1174818E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101254 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023652      0.506680     -0.825724 electrons x Angstroem
 Tr[quadrupol]     -1018.769853

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160643 eV
 added-field ion interaction         18.264456 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24716E-02    rms(broyden)= 0.24716E-02
  rms(prec ) = 0.32360E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7450
 13.0487  7.8208  7.8208  5.5569  4.4835  2.6096  2.6096  2.3259  2.3259  1.9299
  1.9299  2.0567  0.5660  1.2729  1.2729  1.1347  1.1347  0.6342  0.6342  1.1445
  1.1445  0.0604  0.0000  0.0292  0.6604  0.6604  0.8243  0.8243  1.0386  1.0024
  1.0024  0.7581  0.7581  0.2120  0.3740  0.3740  0.5206  0.5206  0.6687  0.6687
  0.5938  0.5938  0.5434  0.6331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69267763
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29445864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419652
  PAW double counting   =     10801.34850804   -10826.23016206
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15589544
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329870 eV

  energy without entropy =     -236.85329870  energy(sigma->0) =     -236.85329870


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      1.3831: real time      1.3907
    SETDIJ:  cpu time      0.0068: real time      0.0069
     EDDAV:  cpu time     30.5535: real time     30.7952
 BZINTS: Fermi energy:   -5.101472;  120.000000 electrons
         Band energy:-0.154116E+04;  BLOECHL correction:   -0.006403
       DOS:  cpu time      0.0100: real time      0.0101
    CHARGE:  cpu time      3.4140: real time      3.4368
    MIXING:  cpu time      0.1835: real time      0.1850
    --------------------------------------------
      LOOP:  cpu time     35.5509: real time     35.8246

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.3977260E-05  (-0.1164958E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101175 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023665      0.506687     -0.825735 electrons x Angstroem
 Tr[quadrupol]     -1018.769670

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160647 eV
 added-field ion interaction         18.264688 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24401E-02    rms(broyden)= 0.24401E-02
  rms(prec ) = 0.31941E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7693
 13.7833 12.2336  5.4220  2.9885  4.3777  1.7882  1.7882  2.0671  1.7703  1.7703
  1.3503  1.3503  1.5853  1.5853  1.4194  1.4194  0.7979  0.7979  0.8032  0.8032
  0.1850  0.1850  0.0180  0.0001  0.6723  0.6723  0.3531  0.3531  0.2988  0.8876
  0.8876  0.8002  0.8002  0.7063  0.7063  0.8778  0.7165  0.5860  0.5860  0.5775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69290556
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29550368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419957
  PAW double counting   =     10801.34841520   -10826.23006984
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15508475
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330267 eV

  energy without entropy =     -236.85330267  energy(sigma->0) =     -236.85330267


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      1.3838: real time      1.3909
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     29.3098: real time     29.6709
 BZINTS: Fermi energy:   -5.101464;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006409
       DOS:  cpu time      0.0099: real time      0.0100
    CHARGE:  cpu time      3.3891: real time      3.4240
    MIXING:  cpu time      0.1752: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time     34.2726: real time     34.6767

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.6226293E-05  (-0.1389254E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100686 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023684      0.506696     -0.825750 electrons x Angstroem
 Tr[quadrupol]     -1018.769546

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160653 eV
 added-field ion interaction         18.265028 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22398E-02    rms(broyden)= 0.22398E-02
  rms(prec ) = 0.29318E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7751
 13.3499 12.4426  3.9956  5.4258  4.3389  1.7806  1.7806  1.4737  1.4737  1.8899
  1.8899  2.0168  1.7246  1.7246  1.3424  1.3424  0.9434  0.9434  0.2544  0.2544
  0.7838  0.7838  0.7225  0.7225  0.0114  0.0001  0.2478  0.2752  0.2752  0.9359
  0.9359  0.7621  0.7621  0.4403  0.5606  0.5606  0.7153  0.7153  0.7637  0.7637
  0.6555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69323982
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29700259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420626
  PAW double counting   =     10801.34852890   -10826.23018402
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15393253
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330890 eV

  energy without entropy =     -236.85330890  energy(sigma->0) =     -236.85330890


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      1.3843: real time      1.3920
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     25.6589: real time     25.8586
 BZINTS: Fermi energy:   -5.101454;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006411
       DOS:  cpu time      0.0100: real time      0.0101
    CHARGE:  cpu time      3.4011: real time      3.4225
    MIXING:  cpu time      0.1846: real time      0.1854
    --------------------------------------------
      LOOP:  cpu time     30.6438: real time     30.8734

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1950924E-05  (-0.3703066E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5097575 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023688      0.506698     -0.825753 electrons x Angstroem
 Tr[quadrupol]     -1018.769809

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160654 eV
 added-field ion interaction         18.265103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96684E-03    rms(broyden)= 0.96684E-03
  rms(prec ) = 0.12664E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8066
 13.4036 13.5888  4.0067  5.3523  4.1862  1.9915  1.9915  2.1830  1.5166  1.5166
  1.8118  1.8118  1.5485  1.5485  1.6310  1.6310  0.9575  0.9575  0.2387  0.2387
  0.0306  0.0000  0.7311  0.7311  0.9458  0.9458  0.7766  0.7766  0.2542  0.3407
  0.3407  0.9205  0.9205  0.8485  0.5782  0.5782  0.7588  0.7588  0.6928  0.6928
  0.5164  0.6267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69331333
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29842409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420984
  PAW double counting   =     10801.34851058   -10826.23016591
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15258987
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331085 eV

  energy without entropy =     -236.85331085  energy(sigma->0) =     -236.85331085


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      1.3832: real time      1.3910
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     27.7111: real time     27.9258
 BZINTS: Fermi energy:   -5.101452;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006407
       DOS:  cpu time      0.0105: real time      0.0106
    CHARGE:  cpu time      3.4256: real time      3.4487
    MIXING:  cpu time      0.1939: real time      0.1952
    --------------------------------------------
      LOOP:  cpu time     32.7292: real time     32.9761

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.4579033E-05  (-0.2741844E-06)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101022 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023672      0.506690     -0.825741 electrons x Angstroem
 Tr[quadrupol]     -1018.770065

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160649 eV
 added-field ion interaction         18.264821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23753E-02    rms(broyden)= 0.23753E-02
  rms(prec ) = 0.31105E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8755
 15.8203 13.6520  3.9099  5.0843  5.0843  2.6677  2.1506  2.1506  1.6813  1.6813
  1.4136  1.4136  1.8940  1.7693  1.7693  0.9533  0.9533  0.2411  0.2411  0.0319
  1.1981  1.0933  1.0933  0.9968  0.9968  0.7196  0.7196  0.7975  0.7975  0.0000
  0.2034  0.7575  0.7575  0.3635  0.3635  0.7965  0.7965  0.5703  0.5703  0.5207
  0.6723  0.6723  0.6258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69303607
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29868162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420734
  PAW double counting   =     10801.34837794   -10826.23003301
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15204826
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330627 eV

  energy without entropy =     -236.85330627  energy(sigma->0) =     -236.85330627


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      1.3842: real time      1.3922
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     27.9298: real time     28.1516
 BZINTS: Fermi energy:   -5.101444;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006413
       DOS:  cpu time      0.0102: real time      0.0102
    CHARGE:  cpu time      3.4712: real time      3.4962
    MIXING:  cpu time      0.1995: real time      0.2004
    --------------------------------------------
      LOOP:  cpu time     33.0005: real time     33.2562

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.8885121E-05  (-0.2871960E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5049594 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023698      0.506703     -0.825761 electrons x Angstroem
 Tr[quadrupol]     -1018.769930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160657 eV
 added-field ion interaction         18.265269 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18651E-01    rms(broyden)= 0.18651E-01
  rms(prec ) = 0.24409E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8714
 15.9017 15.3520  5.1621  4.8913  3.0494  2.6307  2.1688  2.1688  1.4005  1.4005
  2.0504  1.6009  1.6009  1.7433  1.7433  1.6870  1.1039  1.1039  0.2215  0.2215
  0.8005  0.8005  0.9935  0.9935  1.0568  1.0568  0.0358  0.6447  0.6447  0.0000
  0.7556  0.7556  0.3525  0.3525  0.3232  0.3232  0.6030  0.6030  0.7759  0.7759
  0.5278  0.6281  0.6682  0.6682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69347627
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.30010596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421492
  PAW double counting   =     10801.34858309   -10826.23023869
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15108006
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85331516 eV

  energy without entropy =     -236.85331516  energy(sigma->0) =     -236.85331516


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      1.3727: real time      1.3811
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     30.2226: real time     30.4729
 BZINTS: Fermi energy:   -5.101558;  120.000000 electrons
         Band energy:-0.154116E+04;  BLOECHL correction:   -0.006291
       DOS:  cpu time      0.0103: real time      0.0103
    CHARGE:  cpu time      3.4722: real time      3.4952
    MIXING:  cpu time      0.1847: real time      0.1856
    --------------------------------------------
      LOOP:  cpu time     35.2672: real time     35.5499

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.1268154E-03  (-0.1356943E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5102770 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023311      0.506512     -0.825449 electrons x Angstroem
 Tr[quadrupol]     -1018.770906

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160536 eV
 added-field ion interaction         18.258381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30926E-02    rms(broyden)= 0.30923E-02
  rms(prec ) = 0.40564E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7772
 14.1221 10.0346  4.3513  5.4792  4.5425  2.5729  2.3392  1.7809  1.7809  1.7008
  1.7008  1.2532  1.2532  1.6117  1.0593  1.0593  0.5934  0.5934  0.8943  0.8943
  1.1278  1.1278  1.1285  0.0342  0.0000  0.1384  0.4259  0.4259  0.2823  0.2823
  0.7687  0.7687  0.8330  0.8330  0.6043  0.6043  0.7083  0.3128  0.5318  0.5318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.68670932
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.28020985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20411244
  PAW double counting   =     10801.34617267   -10826.22782019
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.16398799
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85318834 eV

  energy without entropy =     -236.85318834  energy(sigma->0) =     -236.85318834


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      1.3828: real time      1.3898
    SETDIJ:  cpu time      0.0069: real time      0.0069
     EDDAV:  cpu time     29.7170: real time     29.9475
 BZINTS: Fermi energy:   -5.101519;  120.000000 electrons
         Band energy:-0.154116E+04;  BLOECHL correction:   -0.006393
       DOS:  cpu time      0.0101: real time      0.0101
    CHARGE:  cpu time      3.4517: real time      3.4744
    MIXING:  cpu time      0.1777: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time     34.7462: real time     35.0073

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1057756E-03  (-0.2975513E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101360 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023648      0.506678     -0.825721 electrons x Angstroem
 Tr[quadrupol]     -1018.767179

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160642 eV
 added-field ion interaction         18.264386 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25222E-02    rms(broyden)= 0.25222E-02
  rms(prec ) = 0.32982E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7372
 12.1524  7.6245  6.1446  6.1446  4.2004  2.6614  2.6614  2.2414  2.2414  1.7919
  1.7919  1.3406  1.3406  1.6267  1.2357  1.2357  0.5559  0.5559  1.1016  1.1016
  0.6713  0.6713  0.7747  0.7747  0.8740  0.8740  0.0165  0.0000  0.8964  0.7146
  0.7146  0.1392  0.3047  0.3047  0.5845  0.5845  0.7091  0.5326  0.5326  0.5095
  0.2915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69260865
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.28962641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20418580
  PAW double counting   =     10801.34811867   -10826.22977210
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.16064398
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329412 eV

  energy without entropy =     -236.85329412  energy(sigma->0) =     -236.85329412


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      1.3874: real time      1.3947
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     32.4606: real time     32.7278
 BZINTS: Fermi energy:   -5.101496;  120.000000 electrons
         Band energy:-0.154116E+04;  BLOECHL correction:   -0.006398
       DOS:  cpu time      0.0097: real time      0.0098
    CHARGE:  cpu time      3.4235: real time      3.4518
    MIXING:  cpu time      0.1833: real time      0.1843
    --------------------------------------------
      LOOP:  cpu time     37.4694: real time     37.7732

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4371455E-05  (-0.2722405E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101278 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023659      0.506684     -0.825730 electrons x Angstroem
 Tr[quadrupol]     -1018.767373

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160645 eV
 added-field ion interaction         18.264581 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24848E-02    rms(broyden)= 0.24848E-02
  rms(prec ) = 0.32514E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7210
 12.1480  7.7358  6.2784  6.2784  3.9245  2.6367  2.6367  2.2691  2.2691  1.7633
  1.7633  1.3285  1.3285  1.5208  1.5208  0.6091  0.6091  1.1756  1.1025  1.1025
  0.7078  0.7078  0.8452  0.8452  0.9108  0.9108  0.0145  0.0000  0.1145  0.2962
  0.2962  0.7547  0.7547  0.8516  0.3848  0.3848  0.6339  0.6339  0.3717  0.6911
  0.5850  0.5850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69280084
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29318372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419494
  PAW double counting   =     10801.34801901   -10826.22967310
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15729171
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85329849 eV

  energy without entropy =     -236.85329849  energy(sigma->0) =     -236.85329849


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      1.3861: real time      1.3932
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     28.6273: real time     28.8486
 BZINTS: Fermi energy:   -5.101493;  120.000000 electrons
         Band energy:-0.154116E+04;  BLOECHL correction:   -0.006401
       DOS:  cpu time      0.0118: real time      0.0119
    CHARGE:  cpu time      3.4107: real time      3.4331
    MIXING:  cpu time      0.1898: real time      0.1912
    --------------------------------------------
      LOOP:  cpu time     33.6303: real time     33.8827

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2888886E-05  (-0.5799015E-09)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5101223 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023667      0.506688     -0.825736 electrons x Angstroem
 Tr[quadrupol]     -1018.767230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160648 eV
 added-field ion interaction         18.264732 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24619E-02    rms(broyden)= 0.24619E-02
  rms(prec ) = 0.32218E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7352
 12.8530  7.2823  7.2823  6.9060  3.9087  2.5274  2.5274  2.2409  2.2409  1.7703
  1.7703  1.2851  1.2851  1.5325  1.5325  1.0601  1.0601  0.5723  0.5723  1.1712
  1.0843  1.0843  0.7323  0.7323  0.8744  0.8744  0.0259  0.0000  0.7821  0.7821
  0.1029  0.2755  0.2755  0.3905  0.3905  0.8528  0.5970  0.5970  0.3715  0.6219
  0.6219  0.5827  0.5827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69294825
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29398679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20419912
  PAW double counting   =     10801.34803223   -10826.22968691
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15664253
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330138 eV

  energy without entropy =     -236.85330138  energy(sigma->0) =     -236.85330138


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      1.3868: real time      1.3943
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     29.5409: real time     29.7692
 BZINTS: Fermi energy:   -5.101479;  120.000000 electrons
         Band energy:-0.154116E+04;  BLOECHL correction:   -0.006409
       DOS:  cpu time      0.0105: real time      0.0106
    CHARGE:  cpu time      3.4045: real time      3.4266
    MIXING:  cpu time      0.1985: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time     34.5473: real time     34.8067

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.7402918E-05  (-0.1222050E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023689      0.506699     -0.825754 electrons x Angstroem
 Tr[quadrupol]     -1018.767355

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160655 eV
 added-field ion interaction         18.265117 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22977E-02    rms(broyden)= 0.22977E-02
  rms(prec ) = 0.30065E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7368
 12.7894  7.6495  7.6495  6.8432  4.0485  2.4025  2.4025  2.2719  2.2719  1.7275
  1.7275  1.2251  1.2251  1.4674  1.4674  0.9891  0.9891  1.2016  1.2016  0.9216
  0.9216  0.7879  0.7879  1.1391  0.0011  0.0011  0.0962  0.2851  0.2851  0.8373
  0.8373  0.6504  0.6504  0.4489  0.4489  0.7104  0.7104  0.8673  0.3937  0.6318
  0.6318  0.6701  0.5773  0.5773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69332723
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29602226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20420898
  PAW double counting   =     10801.34843807   -10826.23009323
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15500283
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330878 eV

  energy without entropy =     -236.85330878  energy(sigma->0) =     -236.85330878


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      1.3851: real time      1.3937
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     26.7030: real time     26.9372
 BZINTS: Fermi energy:   -5.101463;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006410
       DOS:  cpu time      0.0100: real time      0.0100
    --------------------------------------------
      LOOP:  cpu time     28.1031: real time     28.3460

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.9333544E-06  (-0.3331111E-08)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5100821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.023688      0.506698     -0.825753 electrons x Angstroem
 Tr[quadrupol]     -1018.767971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160654 eV
 added-field ion interaction         18.265101 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.69331111
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29791298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20421169
  PAW double counting   =     10801.34843894   -10826.23009401
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1541.15309973
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85330971 eV

  energy without entropy =     -236.85330971  energy(sigma->0) =     -236.85330971


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.5912       2 -61.1759       3 -59.0582       4 -59.7631       5 -60.4671
       6 -61.8714       7 -63.7447       8 -57.6361       9 -62.5472      10 -56.7622
      11 -56.9714      12 -58.3673      13 -44.4788      14 -46.5034      15 -45.1876
      16 -43.0721      17 -47.7371      18 -40.5546      19 -43.7763      20 -41.6453
      21 -40.9690      22 -48.0570      23 -45.8977      24 -42.3752      25 -75.4482
      26 -76.1469      27 -73.3461      28 -74.0501      29 -77.0581      30 -72.6410
      31 -71.9491      32 -71.2151      33 -70.5509      34 -70.3512      35 -74.7601
      36 -77.2143
 
 
 
 E-fermi :  -5.1015     XC(G=0):  -2.3264     alpha+bet : -1.2393

 Fermi energy:        -5.1014628435

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4010      2.00000
      2     -26.1719      2.00000
      3     -25.2867      2.00000
      4     -24.5832      2.00000
      5     -23.8945      2.00000
      6     -23.1850      2.00000
      7     -22.4807      2.00000
      8     -21.7762      2.00000
      9     -21.0848      2.00000
     10     -20.3364      2.00000
     11     -19.6900      2.00000
     12     -19.4593      2.00000
     13     -18.2155      2.00000
     14     -17.9404      2.00000
     15     -16.9805      2.00000
     16     -16.3621      2.00000
     17     -15.6565      2.00000
     18     -14.9493      2.00000
     19     -14.2462      2.00000
     20     -13.5419      2.00000
     21     -12.8460      2.00000
     22     -12.7849      2.00000
     23     -12.6645      2.00000
     24     -12.5257      2.00000
     25     -12.3394      2.00000
     26     -12.1773      2.00000
     27     -12.1175      2.00000
     28     -12.0705      2.00000
     29     -11.5205      2.00000
     30     -11.4139      2.00000
     31     -11.3410      2.00000
     32     -11.3006      2.00000
     33     -11.0069      2.00000
     34     -10.8312      2.00000
     35     -10.6087      2.00000
     36     -10.5827      2.00000
     37     -10.1292      2.00000
     38      -9.9159      2.00000
     39      -9.8939      2.00000
     40      -9.4232      2.00000
     41      -9.2087      2.00000
     42      -9.1852      2.00000
     43      -8.7201      2.00000
     44      -8.5034      2.00000
     45      -8.4802      2.00000
     46      -8.0136      2.00000
     47      -7.8004      2.00000
     48      -7.7766      2.00000
     49      -7.3139      2.00000
     50      -7.1080      2.00000
     51      -7.0826      2.00000
     52      -6.6222      2.00000
     53      -6.3733      2.00000
     54      -6.3322      2.00000
     55      -5.7283      2.00000
     56      -5.6619      2.00000
     57      -5.6116      2.00000
     58      -5.2539      2.00000
     59      -5.1956      2.00000
     60      -5.1242      2.00000
     61      -5.1242      0.52480
     62      -5.0355      0.00000
     63      -4.7167      0.00000
     64      -4.5643      0.00000
     65      -4.3836      0.00000
     66      -4.2121      0.00000
     67      -4.0575      0.00000
     68      -3.8368      0.00000
     69      -3.4630      0.00000
     70      -3.1275      0.00000
     71      -3.0830      0.00000
     72      -2.7344      0.00000
     73      -2.5533      0.00000
     74      -2.4028      0.00000
     75      -2.3165      0.00000
     76      -1.8505      0.00000
     77      -1.6955      0.00000
     78      -1.5351      0.00000
     79      -1.2765      0.00000
     80      -1.1022      0.00000

 k-point     2 :       0.2000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.3972      2.00000
      2     -26.1744      2.00000
      3     -25.2864      2.00000
      4     -24.5831      2.00000
      5     -23.8945      2.00000
      6     -23.1849      2.00000
      7     -22.4806      2.00000
      8     -21.7761      2.00000
      9     -21.0848      2.00000
     10     -20.3361      2.00000
     11     -19.6887      2.00000
     12     -19.4619      2.00000
     13     -18.2191      2.00000
     14     -17.9477      2.00000
     15     -16.9863      2.00000
     16     -16.3685      2.00000
     17     -15.6626      2.00000
     18     -14.9557      2.00000
     19     -14.2527      2.00000
     20     -13.5483      2.00000
     21     -12.8527      2.00000
     22     -12.8150      2.00000
     23     -12.5893      2.00000
     24     -12.5390      2.00000
     25     -12.3524      2.00000
     26     -12.1691      2.00000
     27     -12.1245      2.00000
     28     -12.0436      2.00000
     29     -11.5431      2.00000
     30     -11.4180      2.00000
     31     -11.3243      2.00000
     32     -11.2715      2.00000
     33     -11.0108      2.00000
     34     -10.8516      2.00000
     35     -10.5958      2.00000
     36     -10.5571      2.00000
     37     -10.1497      2.00000
     38      -9.9086      2.00000
     39      -9.8629      2.00000
     40      -9.4439      2.00000
     41      -9.1984      2.00000
     42      -9.1567      2.00000
     43      -8.7408      2.00000
     44      -8.4931      2.00000
     45      -8.4519      2.00000
     46      -8.0345      2.00000
     47      -7.7899      2.00000
     48      -7.7483      2.00000
     49      -7.3349      2.00000
     50      -7.1040      2.00000
     51      -7.0502      2.00000
     52      -6.6426      2.00000
     53      -6.3518      2.00000
     54      -6.3151      2.00000
     55      -5.7597      2.00000
     56      -5.6638      2.00000
     57      -5.5831      2.00000
     58      -5.2450      2.00000
     59      -5.1984      2.00000
     60      -5.1271      2.00000
     61      -5.0312     -0.14311
     62      -4.8940      0.00000
     63      -4.7343      0.00000
     64      -4.4716      0.00000
     65      -4.1853      0.00000
     66      -4.1412      0.00000
     67      -4.0712      0.00000
     68      -3.6061      0.00000
     69      -3.3674      0.00000
     70      -3.1623      0.00000
     71      -2.9263      0.00000
     72      -2.7088      0.00000
     73      -2.5249      0.00000
     74      -2.4433      0.00000
     75      -2.1832      0.00000
     76      -1.8561      0.00000
     77      -1.7750      0.00000
     78      -1.5737      0.00000
     79      -1.4473      0.00000
     80      -1.1839      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3908      2.00000
      2     -26.1787      2.00000
      3     -25.2859      2.00000
      4     -24.5829      2.00000
      5     -23.8944      2.00000
      6     -23.1848      2.00000
      7     -22.4805      2.00000
      8     -21.7760      2.00000
      9     -21.0848      2.00000
     10     -20.3357      2.00000
     11     -19.6863      2.00000
     12     -19.4661      2.00000
     13     -18.2249      2.00000
     14     -17.9595      2.00000
     15     -16.9956      2.00000
     16     -16.3790      2.00000
     17     -15.6725      2.00000
     18     -14.9663      2.00000
     19     -14.2634      2.00000
     20     -13.5590      2.00000
     21     -12.8640      2.00000
     22     -12.8211      2.00000
     23     -12.6075      2.00000
     24     -12.4608      2.00000
     25     -12.3496      2.00000
     26     -12.1458      2.00000
     27     -12.1356      2.00000
     28     -12.0400      2.00000
     29     -11.5637      2.00000
     30     -11.4246      2.00000
     31     -11.3159      2.00000
     32     -11.2208      2.00000
     33     -11.0175      2.00000
     34     -10.8714      2.00000
     35     -10.5921      2.00000
     36     -10.5112      2.00000
     37     -10.1692      2.00000
     38      -9.9039      2.00000
     39      -9.8191      2.00000
     40      -9.4637      2.00000
     41      -9.1940      2.00000
     42      -9.1115      2.00000
     43      -8.7608      2.00000
     44      -8.4887      2.00000
     45      -8.4071      2.00000
     46      -8.0545      2.00000
     47      -7.7860      2.00000
     48      -7.7028      2.00000
     49      -7.3562      2.00000
     50      -7.0998      2.00000
     51      -7.0077      2.00000
     52      -6.6642      2.00000
     53      -6.3446      2.00000
     54      -6.2718      2.00000
     55      -5.7805      2.00000
     56      -5.6702      2.00000
     57      -5.5737      2.00000
     58      -5.2264      2.00000
     59      -5.1961      2.00000
     60      -5.1279      2.00000
     61      -5.1186      1.21146
     62      -4.6065      0.00000
     63      -4.4262      0.00000
     64      -4.2047      0.00000
     65      -4.1631      0.00000
     66      -3.7329      0.00000
     67      -3.4545      0.00000
     68      -3.3484      0.00000
     69      -3.2376      0.00000
     70      -3.0559      0.00000
     71      -2.9856      0.00000
     72      -2.7903      0.00000
     73      -2.6051      0.00000
     74      -2.4867      0.00000
     75      -2.3677      0.00000
     76      -2.3159      0.00000
     77      -2.1979      0.00000
     78      -1.9240      0.00000
     79      -1.8280      0.00000
     80      -1.7521      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.3975      2.00000
      2     -26.1746      2.00000
      3     -25.2865      2.00000
      4     -24.5832      2.00000
      5     -23.8946      2.00000
      6     -23.1851      2.00000
      7     -22.4808      2.00000
      8     -21.7763      2.00000
      9     -21.0850      2.00000
     10     -20.3363      2.00000
     11     -19.6887      2.00000
     12     -19.4619      2.00000
     13     -18.2159      2.00000
     14     -17.9448      2.00000
     15     -16.9854      2.00000
     16     -16.3677      2.00000
     17     -15.6624      2.00000
     18     -14.9553      2.00000
     19     -14.2523      2.00000
     20     -13.5480      2.00000
     21     -12.8536      2.00000
     22     -12.8293      2.00000
     23     -12.6029      2.00000
     24     -12.5128      2.00000
     25     -12.3538      2.00000
     26     -12.1579      2.00000
     27     -12.1235      2.00000
     28     -12.0488      2.00000
     29     -11.5416      2.00000
     30     -11.4195      2.00000
     31     -11.3286      2.00000
     32     -11.2681      2.00000
     33     -11.0132      2.00000
     34     -10.8507      2.00000
     35     -10.5951      2.00000
     36     -10.5554      2.00000
     37     -10.1474      2.00000
     38      -9.9093      2.00000
     39      -9.8612      2.00000
     40      -9.4420      2.00000
     41      -9.1993      2.00000
     42      -9.1547      2.00000
     43      -8.7388      2.00000
     44      -8.4939      2.00000
     45      -8.4500      2.00000
     46      -8.0329      2.00000
     47      -7.7905      2.00000
     48      -7.7463      2.00000
     49      -7.3335      2.00000
     50      -7.1029      2.00000
     51      -7.0493      2.00000
     52      -6.6418      2.00000
     53      -6.3473      2.00000
     54      -6.3180      2.00000
     55      -5.7580      2.00000
     56      -5.6565      2.00000
     57      -5.5926      2.00000
     58      -5.2458      2.00000
     59      -5.1938      2.00000
     60      -5.1216      2.00000
     61      -5.0549     -0.10222
     62      -4.9306      0.00000
     63      -4.7269      0.00000
     64      -4.5277      0.00000
     65      -4.2234      0.00000
     66      -4.1445      0.00000
     67      -4.0936      0.00000
     68      -3.6396      0.00000
     69      -3.3728      0.00000
     70      -3.1832      0.00000
     71      -2.9579      0.00000
     72      -2.7278      0.00000
     73      -2.5290      0.00000
     74      -2.4619      0.00000
     75      -2.1946      0.00000
     76      -2.0329      0.00000
     77      -1.8859      0.00000
     78      -1.7741      0.00000
     79      -1.6602      0.00000
     80      -1.3496      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3973      2.00000
      2     -26.1746      2.00000
      3     -25.2865      2.00000
      4     -24.5832      2.00000
      5     -23.8946      2.00000
      6     -23.1851      2.00000
      7     -22.4808      2.00000
      8     -21.7763      2.00000
      9     -21.0850      2.00000
     10     -20.3363      2.00000
     11     -19.6888      2.00000
     12     -19.4618      2.00000
     13     -18.2196      2.00000
     14     -17.9429      2.00000
     15     -16.9795      2.00000
     16     -16.3621      2.00000
     17     -15.6565      2.00000
     18     -14.9497      2.00000
     19     -14.2468      2.00000
     20     -13.5425      2.00000
     21     -12.8471      2.00000
     22     -12.7709      2.00000
     23     -12.6941      2.00000
     24     -12.5735      2.00000
     25     -12.3700      2.00000
     26     -12.1455      2.00000
     27     -12.1184      2.00000
     28     -12.0279      2.00000
     29     -11.5230      2.00000
     30     -11.4118      2.00000
     31     -11.3428      2.00000
     32     -11.2904      2.00000
     33     -11.0062      2.00000
     34     -10.8351      2.00000
     35     -10.6231      2.00000
     36     -10.5609      2.00000
     37     -10.1320      2.00000
     38      -9.9290      2.00000
     39      -9.8697      2.00000
     40      -9.4260      2.00000
     41      -9.2220      2.00000
     42      -9.1626      2.00000
     43      -8.7232      2.00000
     44      -8.5173      2.00000
     45      -8.4572      2.00000
     46      -8.0169      2.00000
     47      -7.8143      2.00000
     48      -7.7539      2.00000
     49      -7.3188      2.00000
     50      -7.1177      2.00000
     51      -7.0606      2.00000
     52      -6.6250      2.00000
     53      -6.3856      2.00000
     54      -6.3119      2.00000
     55      -5.7260      2.00000
     56      -5.6512      2.00000
     57      -5.6140      2.00000
     58      -5.2386      2.00000
     59      -5.1884      2.00000
     60      -5.1132      2.09529
     61      -4.9549     -0.06801
     62      -4.9042      0.00000
     63      -4.6947      0.00000
     64      -4.5336      0.00000
     65      -4.2082      0.00000
     66      -4.1375      0.00000
     67      -4.0296      0.00000
     68      -3.6643      0.00000
     69      -3.3826      0.00000
     70      -3.1217      0.00000
     71      -2.9912      0.00000
     72      -2.8267      0.00000
     73      -2.4923      0.00000
     74      -2.3713      0.00000
     75      -2.2258      0.00000
     76      -1.8578      0.00000
     77      -1.6959      0.00000
     78      -1.6175      0.00000
     79      -1.5393      0.00000
     80      -1.1437      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3921      2.00000
      2     -26.1780      2.00000
      3     -25.2862      2.00000
      4     -24.5830      2.00000
      5     -23.8946      2.00000
      6     -23.1849      2.00000
      7     -22.4807      2.00000
      8     -21.7762      2.00000
      9     -21.0850      2.00000
     10     -20.3360      2.00000
     11     -19.6870      2.00000
     12     -19.4653      2.00000
     13     -18.2252      2.00000
     14     -17.9518      2.00000
     15     -16.9855      2.00000
     16     -16.3691      2.00000
     17     -15.6626      2.00000
     18     -14.9564      2.00000
     19     -14.2535      2.00000
     20     -13.5491      2.00000
     21     -12.8540      2.00000
     22     -12.8010      2.00000
     23     -12.6259      2.00000
     24     -12.5918      2.00000
     25     -12.3887      2.00000
     26     -12.1267      2.00000
     27     -12.1168      2.00000
     28     -12.0120      2.00000
     29     -11.5424      2.00000
     30     -11.4148      2.00000
     31     -11.3150      2.00000
     32     -11.2779      2.00000
     33     -11.0088      2.00000
     34     -10.8505      2.00000
     35     -10.5979      2.00000
     36     -10.5512      2.00000
     37     -10.1487      2.00000
     38      -9.9049      2.00000
     39      -9.8579      2.00000
     40      -9.4428      2.00000
     41      -9.1967      2.00000
     42      -9.1522      2.00000
     43      -8.7400      2.00000
     44      -8.4917      2.00000
     45      -8.4471      2.00000
     46      -8.0337      2.00000
     47      -7.7890      2.00000
     48      -7.7436      2.00000
     49      -7.3357      2.00000
     50      -7.0985      2.00000
     51      -7.0461      2.00000
     52      -6.6419      2.00000
     53      -6.3524      2.00000
     54      -6.3093      2.00000
     55      -5.7537      2.00000
     56      -5.6640      2.00000
     57      -5.5778      2.00000
     58      -5.2260      2.00000
     59      -5.1815      2.00000
     60      -5.1163      2.13643
     61      -4.9581     -0.07119
     62      -4.6499      0.00000
     63      -4.4467      0.00000
     64      -4.4190      0.00000
     65      -4.1085      0.00000
     66      -3.8933      0.00000
     67      -3.6713      0.00000
     68      -3.3942      0.00000
     69      -3.2116      0.00000
     70      -3.1281      0.00000
     71      -2.9148      0.00000
     72      -2.6057      0.00000
     73      -2.4889      0.00000
     74      -2.4227      0.00000
     75      -2.4106      0.00000
     76      -2.2512      0.00000
     77      -2.0228      0.00000
     78      -1.8439      0.00000
     79      -1.7954      0.00000
     80      -1.7255      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.3890      2.00000
      2     -26.1802      2.00000
      3     -25.2859      2.00000
      4     -24.5830      2.00000
      5     -23.8945      2.00000
      6     -23.1849      2.00000
      7     -22.4806      2.00000
      8     -21.7761      2.00000
      9     -21.0850      2.00000
     10     -20.3358      2.00000
     11     -19.6856      2.00000
     12     -19.4676      2.00000
     13     -18.2251      2.00000
     14     -17.9592      2.00000
     15     -16.9951      2.00000
     16     -16.3790      2.00000
     17     -15.6722      2.00000
     18     -14.9661      2.00000
     19     -14.2632      2.00000
     20     -13.5587      2.00000
     21     -12.8632      2.00000
     22     -12.8197      2.00000
     23     -12.6264      2.00000
     24     -12.4904      2.00000
     25     -12.3529      2.00000
     26     -12.1363      2.00000
     27     -12.1152      2.00000
     28     -12.0299      2.00000
     29     -11.5590      2.00000
     30     -11.4244      2.00000
     31     -11.3235      2.00000
     32     -11.2203      2.00000
     33     -11.0173      2.00000
     34     -10.8668      2.00000
     35     -10.5937      2.00000
     36     -10.5092      2.00000
     37     -10.1653      2.00000
     38      -9.9047      2.00000
     39      -9.8171      2.00000
     40      -9.4596      2.00000
     41      -9.1956      2.00000
     42      -9.1098      2.00000
     43      -8.7565      2.00000
     44      -8.4901      2.00000
     45      -8.4053      2.00000
     46      -8.0504      2.00000
     47      -7.7875      2.00000
     48      -7.7011      2.00000
     49      -7.3525      2.00000
     50      -7.1009      2.00000
     51      -7.0056      2.00000
     52      -6.6607      2.00000
     53      -6.3460      2.00000
     54      -6.2697      2.00000
     55      -5.7764      2.00000
     56      -5.6737      2.00000
     57      -5.5705      2.00000
     58      -5.2231      2.00000
     59      -5.1850      2.00000
     60      -5.1186      2.03158
     61      -5.0719     -0.06186
     62      -4.6004      0.00000
     63      -4.4163      0.00000
     64      -4.1935      0.00000
     65      -3.6040      0.00000
     66      -3.4960      0.00000
     67      -3.4738      0.00000
     68      -3.3851      0.00000
     69      -3.2510      0.00000
     70      -3.0265      0.00000
     71      -2.8508      0.00000
     72      -2.7445      0.00000
     73      -2.7363      0.00000
     74      -2.6399      0.00000
     75      -2.5947      0.00000
     76      -2.5260      0.00000
     77      -2.3116      0.00000
     78      -2.1699      0.00000
     79      -2.0138      0.00000
     80      -1.9328      0.00000

 k-point     8 :      -0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3923      2.00000
      2     -26.1780      2.00000
      3     -25.2861      2.00000
      4     -24.5831      2.00000
      5     -23.8946      2.00000
      6     -23.1849      2.00000
      7     -22.4807      2.00000
      8     -21.7762      2.00000
      9     -21.0850      2.00000
     10     -20.3360      2.00000
     11     -19.6867      2.00000
     12     -19.4654      2.00000
     13     -18.2192      2.00000
     14     -17.9548      2.00000
     15     -16.9951      2.00000
     16     -16.3781      2.00000
     17     -15.6721      2.00000
     18     -14.9654      2.00000
     19     -14.2623      2.00000
     20     -13.5579      2.00000
     21     -12.8624      2.00000
     22     -12.8374      2.00000
     23     -12.6047      2.00000
     24     -12.4441      2.00000
     25     -12.3391      2.00000
     26     -12.1448      2.00000
     27     -12.1340      2.00000
     28     -12.0450      2.00000
     29     -11.5585      2.00000
     30     -11.4273      2.00000
     31     -11.3292      2.00000
     32     -11.2173      2.00000
     33     -11.0199      2.00000
     34     -10.8680      2.00000
     35     -10.5932      2.00000
     36     -10.5099      2.00000
     37     -10.1655      2.00000
     38      -9.9078      2.00000
     39      -9.8180      2.00000
     40      -9.4601      2.00000
     41      -9.1975      2.00000
     42      -9.1103      2.00000
     43      -8.7569      2.00000
     44      -8.4920      2.00000
     45      -8.4059      2.00000
     46      -8.0509      2.00000
     47      -7.7888      2.00000
     48      -7.7016      2.00000
     49      -7.3518      2.00000
     50      -7.1040      2.00000
     51      -7.0066      2.00000
     52      -6.6612      2.00000
     53      -6.3465      2.00000
     54      -6.2705      2.00000
     55      -5.7785      2.00000
     56      -5.6674      2.00000
     57      -5.5779      2.00000
     58      -5.2364      2.00000
     59      -5.1963      2.00000
     60      -5.1239      2.00000
     61      -5.0986      0.35017
     62      -4.6697      0.00000
     63      -4.4970      0.00000
     64      -4.4224      0.00000
     65      -4.2648      0.00000
     66      -3.9362      0.00000
     67      -3.7320      0.00000
     68      -3.3824      0.00000
     69      -3.2564      0.00000
     70      -3.1437      0.00000
     71      -2.7808      0.00000
     72      -2.6370      0.00000
     73      -2.6183      0.00000
     74      -2.5508      0.00000
     75      -2.4923      0.00000
     76      -2.1263      0.00000
     77      -2.0693      0.00000
     78      -1.9086      0.00000
     79      -1.8850      0.00000
     80      -1.8394      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3914      2.00000
      2     -26.1792      2.00000
      3     -25.2862      2.00000
      4     -24.5833      2.00000
      5     -23.8948      2.00000
      6     -23.1852      2.00000
      7     -22.4809      2.00000
      8     -21.7764      2.00000
      9     -21.0852      2.00000
     10     -20.3362      2.00000
     11     -19.6864      2.00000
     12     -19.4661      2.00000
     13     -18.2164      2.00000
     14     -17.9519      2.00000
     15     -16.9934      2.00000
     16     -16.3768      2.00000
     17     -15.6720      2.00000
     18     -14.9651      2.00000
     19     -14.2622      2.00000
     20     -13.5579      2.00000
     21     -12.8652      2.00000
     22     -12.8427      2.00000
     23     -12.6341      2.00000
     24     -12.4319      2.00000
     25     -12.3521      2.00000
     26     -12.1337      2.00000
     27     -12.1254      2.00000
     28     -12.0287      2.00000
     29     -11.5648      2.00000
     30     -11.4286      2.00000
     31     -11.3193      2.00000
     32     -11.2139      2.00000
     33     -11.0235      2.00000
     34     -10.8750      2.00000
     35     -10.5868      2.00000
     36     -10.5044      2.00000
     37     -10.1707      2.00000
     38      -9.9001      2.00000
     39      -9.8126      2.00000
     40      -9.4656      2.00000
     41      -9.1905      2.00000
     42      -9.1052      2.00000
     43      -8.7627      2.00000
     44      -8.4850      2.00000
     45      -8.4007      2.00000
     46      -8.0575      2.00000
     47      -7.7818      2.00000
     48      -7.6964      2.00000
     49      -7.3593      2.00000
     50      -7.0940      2.00000
     51      -7.0016      2.00000
     52      -6.6680      2.00000
     53      -6.3394      2.00000
     54      -6.2660      2.00000
     55      -5.7901      2.00000
     56      -5.6503      2.00000
     57      -5.5752      2.00000
     58      -5.2344      2.00000
     59      -5.1893      2.00000
     60      -5.1405      2.00000
     61      -5.1163      1.32677
     62      -4.6443      0.00000
     63      -4.5240      0.00000
     64      -4.3511      0.00000
     65      -4.2055      0.00000
     66      -3.8625      0.00000
     67      -3.5969      0.00000
     68      -3.3954      0.00000
     69      -3.3847      0.00000
     70      -3.2991      0.00000
     71      -3.0862      0.00000
     72      -2.9480      0.00000
     73      -2.6758      0.00000
     74      -2.6221      0.00000
     75      -2.5088      0.00000
     76      -2.3969      0.00000
     77      -2.2553      0.00000
     78      -2.0086      0.00000
     79      -1.9536      0.00000
     80      -1.7918      0.00000

 k-point    10 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.3925      2.00000
      2     -26.1783      2.00000
      3     -25.2864      2.00000
      4     -24.5833      2.00000
      5     -23.8948      2.00000
      6     -23.1852      2.00000
      7     -22.4809      2.00000
      8     -21.7764      2.00000
      9     -21.0852      2.00000
     10     -20.3363      2.00000
     11     -19.6870      2.00000
     12     -19.4653      2.00000
     13     -18.2201      2.00000
     14     -17.9471      2.00000
     15     -16.9841      2.00000
     16     -16.3678      2.00000
     17     -15.6623      2.00000
     18     -14.9557      2.00000
     19     -14.2529      2.00000
     20     -13.5485      2.00000
     21     -12.8544      2.00000
     22     -12.8217      2.00000
     23     -12.6474      2.00000
     24     -12.5540      2.00000
     25     -12.3930      2.00000
     26     -12.1248      2.00000
     27     -12.1078      2.00000
     28     -12.0079      2.00000
     29     -11.5415      2.00000
     30     -11.4173      2.00000
     31     -11.3272      2.00000
     32     -11.2647      2.00000
     33     -11.0127      2.00000
     34     -10.8520      2.00000
     35     -10.6000      2.00000
     36     -10.5424      2.00000
     37     -10.1487      2.00000
     38      -9.9088      2.00000
     39      -9.8487      2.00000
     40      -9.4430      2.00000
     41      -9.2008      2.00000
     42      -9.1428      2.00000
     43      -8.7402      2.00000
     44      -8.4957      2.00000
     45      -8.4377      2.00000
     46      -8.0347      2.00000
     47      -7.7925      2.00000
     48      -7.7344      2.00000
     49      -7.3373      2.00000
     50      -7.0999      2.00000
     51      -7.0379      2.00000
     52      -6.6435      2.00000
     53      -6.3576      2.00000
     54      -6.2984      2.00000
     55      -5.7541      2.00000
     56      -5.6488      2.00000
     57      -5.5924      2.00000
     58      -5.2299      2.00000
     59      -5.1782      2.00000
     60      -5.1027      1.69463
     61      -4.9864     -0.08674
     62      -4.6552      0.00000
     63      -4.5292      0.00000
     64      -4.5140      0.00000
     65      -4.1004      0.00000
     66      -4.0131      0.00000
     67      -3.7790      0.00000
     68      -3.4179      0.00000
     69      -3.2337      0.00000
     70      -3.1867      0.00000
     71      -2.9366      0.00000
     72      -2.6758      0.00000
     73      -2.5441      0.00000
     74      -2.5282      0.00000
     75      -2.4167      0.00000
     76      -2.1545      0.00000
     77      -2.0955      0.00000
     78      -1.9573      0.00000
     79      -1.8421      0.00000
     80      -1.7817      0.00000

 k-point    11 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.3911      2.00000
      2     -26.1790      2.00000
      3     -25.2863      2.00000
      4     -24.5832      2.00000
      5     -23.8948      2.00000
      6     -23.1851      2.00000
      7     -22.4809      2.00000
      8     -21.7764      2.00000
      9     -21.0852      2.00000
     10     -20.3362      2.00000
     11     -19.6866      2.00000
     12     -19.4662      2.00000
     13     -18.2257      2.00000
     14     -17.9468      2.00000
     15     -16.9788      2.00000
     16     -16.3628      2.00000
     17     -15.6561      2.00000
     18     -14.9501      2.00000
     19     -14.2471      2.00000
     20     -13.5427      2.00000
     21     -12.8470      2.00000
     22     -12.7508      2.00000
     23     -12.7394      2.00000
     24     -12.6345      2.00000
     25     -12.4098      2.00000
     26     -12.1201      2.00000
     27     -12.0787      2.00000
     28     -12.0034      2.00000
     29     -11.5147      2.00000
     30     -11.4083      2.00000
     31     -11.3375      2.00000
     32     -11.3062      2.00000
     33     -11.0032      2.00000
     34     -10.8282      2.00000
     35     -10.6150      2.00000
     36     -10.5671      2.00000
     37     -10.1265      2.00000
     38      -9.9177      2.00000
     39      -9.8750      2.00000
     40      -9.4202      2.00000
     41      -9.2123      2.00000
     42      -9.1691      2.00000
     43      -8.7173      2.00000
     44      -8.5074      2.00000
     45      -8.4635      2.00000
     46      -8.0109      2.00000
     47      -7.8045      2.00000
     48      -7.7607      2.00000
     49      -7.3140      2.00000
     50      -7.1055      2.00000
     51      -7.0667      2.00000
     52      -6.6185      2.00000
     53      -6.3786      2.00000
     54      -6.3151      2.00000
     55      -5.7072      2.00000
     56      -5.6591      2.00000
     57      -5.6132      2.00000
     58      -5.2231      2.00000
     59      -5.1613      2.00000
     60      -5.0970      0.39121
     61      -4.7426      0.00000
     62      -4.6500      0.00000
     63      -4.4610      0.00000
     64      -4.2472      0.00000
     65      -4.1068      0.00000
     66      -3.9741      0.00000
     67      -3.5331      0.00000
     68      -3.4338      0.00000
     69      -3.1850      0.00000
     70      -3.1513      0.00000
     71      -3.1346      0.00000
     72      -2.9642      0.00000
     73      -2.6257      0.00000
     74      -2.4203      0.00000
     75      -2.4166      0.00000
     76      -2.3672      0.00000
     77      -2.0742      0.00000
     78      -1.8734      0.00000
     79      -1.7681      0.00000
     80      -1.6840      0.00000

 k-point    12 :      -0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.3891      2.00000
      2     -26.1804      2.00000
      3     -25.2862      2.00000
      4     -24.5832      2.00000
      5     -23.8948      2.00000
      6     -23.1851      2.00000
      7     -22.4808      2.00000
      8     -21.7763      2.00000
      9     -21.0852      2.00000
     10     -20.3361      2.00000
     11     -19.6858      2.00000
     12     -19.4676      2.00000
     13     -18.2256      2.00000
     14     -17.9513      2.00000
     15     -16.9847      2.00000
     16     -16.3691      2.00000
     17     -15.6622      2.00000
     18     -14.9562      2.00000
     19     -14.2531      2.00000
     20     -13.5487      2.00000
     21     -12.8530      2.00000
     22     -12.8074      2.00000
     23     -12.6553      2.00000
     24     -12.6056      2.00000
     25     -12.4058      2.00000
     26     -12.1262      2.00000
     27     -12.0739      2.00000
     28     -12.0053      2.00000
     29     -11.5346      2.00000
     30     -11.4144      2.00000
     31     -11.3261      2.00000
     32     -11.2780      2.00000
     33     -11.0086      2.00000
     34     -10.8441      2.00000
     35     -10.5951      2.00000
     36     -10.5527      2.00000
     37     -10.1429      2.00000
     38      -9.9020      2.00000
     39      -9.8588      2.00000
     40      -9.4369      2.00000
     41      -9.1947      2.00000
     42      -9.1534      2.00000
     43      -8.7337      2.00000
     44      -8.4893      2.00000
     45      -8.4484      2.00000
     46      -8.0277      2.00000
     47      -7.7867      2.00000
     48      -7.7449      2.00000
     49      -7.3304      2.00000
     50      -7.0960      2.00000
     51      -7.0463      2.00000
     52      -6.6365      2.00000
     53      -6.3509      2.00000
     54      -6.3090      2.00000
     55      -5.7429      2.00000
     56      -5.6675      2.00000
     57      -5.5812      2.00000
     58      -5.2219      2.00000
     59      -5.1636      2.00000
     60      -5.0997      0.94772
     61      -4.8646      0.00000
     62      -4.6277      0.00000
     63      -4.4332      0.00000
     64      -4.1404      0.00000
     65      -3.7445      0.00000
     66      -3.6888      0.00000
     67      -3.5060      0.00000
     68      -3.3836      0.00000
     69      -3.2330      0.00000
     70      -3.1366      0.00000
     71      -2.9456      0.00000
     72      -2.7749      0.00000
     73      -2.6616      0.00000
     74      -2.6168      0.00000
     75      -2.5176      0.00000
     76      -2.4404      0.00000
     77      -2.3490      0.00000
     78      -2.1464      0.00000
     79      -1.9907      0.00000
     80      -1.8611      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3894      2.00000
      2     -26.1805      2.00000
      3     -25.2861      2.00000
      4     -24.5832      2.00000
      5     -23.8948      2.00000
      6     -23.1851      2.00000
      7     -22.4808      2.00000
      8     -21.7763      2.00000
      9     -21.0852      2.00000
     10     -20.3361      2.00000
     11     -19.6857      2.00000
     12     -19.4676      2.00000
     13     -18.2199      2.00000
     14     -17.9545      2.00000
     15     -16.9937      2.00000
     16     -16.3777      2.00000
     17     -15.6720      2.00000
     18     -14.9654      2.00000
     19     -14.2624      2.00000
     20     -13.5581      2.00000
     21     -12.8634      2.00000
     22     -12.8327      2.00000
     23     -12.6433      2.00000
     24     -12.4718      2.00000
     25     -12.3563      2.00000
     26     -12.1345      2.00000
     27     -12.1063      2.00000
     28     -12.0191      2.00000
     29     -11.5597      2.00000
     30     -11.4269      2.00000
     31     -11.3271      2.00000
     32     -11.2139      2.00000
     33     -11.0211      2.00000
     34     -10.8699      2.00000
     35     -10.5913      2.00000
     36     -10.5034      2.00000
     37     -10.1671      2.00000
     38      -9.9033      2.00000
     39      -9.8113      2.00000
     40      -9.4617      2.00000
     41      -9.1943      2.00000
     42      -9.1041      2.00000
     43      -8.7586      2.00000
     44      -8.4888      2.00000
     45      -8.3995      2.00000
     46      -8.0532      2.00000
     47      -7.7858      2.00000
     48      -7.6953      2.00000
     49      -7.3554      2.00000
     50      -7.0980      2.00000
     51      -7.0002      2.00000
     52      -6.6642      2.00000
     53      -6.3448      2.00000
     54      -6.2633      2.00000
     55      -5.7838      2.00000
     56      -5.6598      2.00000
     57      -5.5710      2.00000
     58      -5.2285      2.00000
     59      -5.1830      2.00000
     60      -5.1096      2.07559
     61      -5.0824      0.00987
     62      -4.6297      0.00000
     63      -4.4719      0.00000
     64      -4.2243      0.00000
     65      -3.7669      0.00000
     66      -3.7138      0.00000
     67      -3.6144      0.00000
     68      -3.4318      0.00000
     69      -3.2629      0.00000
     70      -3.1434      0.00000
     71      -3.0098      0.00000
     72      -2.9524      0.00000
     73      -2.6622      0.00000
     74      -2.5880      0.00000
     75      -2.5145      0.00000
     76      -2.4407      0.00000
     77      -2.3053      0.00000
     78      -2.2862      0.00000
     79      -2.0379      0.00000
     80      -1.9140      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
 10.554  14.043   0.001  -0.001   0.002  -0.005   0.006  -0.009
 14.043  18.684   0.001  -0.002   0.002  -0.006   0.008  -0.012
  0.001   0.001  -4.627   0.007  -0.009   9.049  -0.011   0.014
 -0.001  -0.002   0.007  -4.635   0.014  -0.011   9.060  -0.022
  0.002   0.002  -0.009   0.014  -4.641   0.014  -0.022   9.069
 -0.005  -0.006   9.049  -0.011   0.014 -19.847   0.016  -0.020
  0.006   0.008  -0.011   9.060  -0.022   0.016 -19.864   0.033
 -0.009  -0.012   0.014  -0.022   9.069  -0.020   0.033 -19.878
 total augmentation occupancy for first ion, spin component:           1
  8.593  -3.859   0.434  -0.676   0.874   0.081  -0.127   0.163
 -3.859   1.853  -0.268   0.415  -0.539  -0.049   0.077  -0.098
  0.434  -0.268   1.352  -0.233   0.290   0.095  -0.037   0.045
 -0.676   0.415  -0.233   1.590  -0.469  -0.037   0.133  -0.074
  0.874  -0.539   0.290  -0.469   1.795   0.045  -0.074   0.164
  0.081  -0.049   0.095  -0.037   0.045   0.008  -0.005   0.007
 -0.127   0.077  -0.037   0.133  -0.074  -0.005   0.013  -0.011
  0.163  -0.098   0.045  -0.074   0.164   0.007  -0.011   0.018


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      3.4271: real time      3.4524
    FORLOC:  cpu time      0.2841: real time      0.2853
    FORNL :  cpu time      5.1871: real time      5.2284
    STRESS:  cpu time     24.5019: real time     24.7011
    FORCOR:  cpu time      1.5019: real time      1.5093
    FORHAR:  cpu time      0.6198: real time      0.6229
    MIXING:  cpu time      0.1851: real time      0.1859
    OFIELD:  cpu time      0.0002: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.14274

 E6    (eV) :    -1.5957
 E8    (eV) :    -0.5470
 % E8        : 25.53
    FORVDW:  cpu time      0.1417: real time      0.1423

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    34.58886    34.58886    34.58886
  Ewald  102373.95807101018.48846************   941.98416  -733.33179 -1561.72638
  Hartree102979.12428102621.59911************   268.90976  -201.23870  -456.33961
  E(xc)    -460.15184  -466.94512  -463.39656     4.56523    -3.58923    -7.44225
  Local  ************************203402.02420 -1103.83367   847.10870  1840.50381
  n-local  -200.55774  -174.17050  -188.39710   -17.21148    13.62684    27.36262
  augment     6.57092     6.63130     6.54914    -0.04430     0.07990     0.17723
  Kinetic  1909.24063  2050.46627  1974.04990   -93.11051    76.41898   155.48384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.55969    -2.67422    -2.27891     0.09621    -0.04757    -0.14657
  -------------------------------------------------------------------------------------
  Total       2.74958     0.84828     1.12751     1.35541    -0.97286    -2.12732
  in kB       2.37670     0.73325     0.97461     1.17160    -0.84093    -1.83883
  external pressure =        1.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1853.54
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -70.427820676-34.859879676 56.810268485     0.000000000  0.000000000  0.017602452

  length of vectors
     5.846349083  6.376181981 96.967498377     0.248841019  0.210234001  0.017602452


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.104E+03 0.527E+02 -.843E+03   -.107E+03 -.544E+02 0.846E+03   0.315E+01 0.158E+01 -.221E+01   0.774E-05 0.447E-05 0.631E-01
   0.978E+02 0.485E+02 -.360E+03   -.102E+03 -.504E+02 0.364E+03   0.426E+01 0.210E+01 -.322E+01   0.360E-06 0.407E-05 0.631E-01
   0.978E+02 0.483E+02 0.131E+03   -.102E+03 -.503E+02 -.127E+03   0.425E+01 0.210E+01 -.322E+01   -.152E-03 0.889E-04 0.634E-01
   0.977E+02 0.484E+02 -.327E+02   -.102E+03 -.504E+02 0.365E+02   0.425E+01 0.210E+01 -.323E+01   0.157E-04 -.846E-05 0.630E-01
   0.977E+02 0.483E+02 -.196E+03   -.102E+03 -.503E+02 0.200E+03   0.426E+01 0.210E+01 -.323E+01   0.322E-05 -.444E-05 0.630E-01
   0.978E+02 0.491E+02 -.522E+03   -.102E+03 -.511E+02 0.526E+03   0.421E+01 0.207E+01 -.320E+01   -.366E-05 -.498E-05 0.631E-01
   0.107E+03 0.519E+02 -.946E+03   -.110E+03 -.536E+02 0.950E+03   0.237E+01 0.118E+01 -.173E+01   -.257E-04 -.144E-04 0.631E-01
   0.972E+02 0.501E+02 0.463E+03   -.101E+03 -.521E+02 -.459E+03   0.429E+01 0.213E+01 -.320E+01   0.696E-03 -.758E-03 0.536E-01
   0.950E+02 0.435E+02 -.694E+03   -.992E+02 -.456E+02 0.698E+03   0.438E+01 0.217E+01 -.321E+01   -.690E-06 0.296E-05 0.631E-01
   0.102E+03 0.522E+02 0.744E+03   -.107E+03 -.545E+02 -.739E+03   0.415E+01 0.202E+01 -.322E+01   -.406E-01 -.195E-01 0.274E-01
   0.978E+02 0.454E+02 0.616E+03   -.102E+03 -.475E+02 -.612E+03   0.407E+01 0.203E+01 -.297E+01   -.134E-01 -.518E-02 0.445E-01
   0.978E+02 0.482E+02 0.294E+03   -.102E+03 -.502E+02 -.290E+03   0.426E+01 0.210E+01 -.323E+01   -.145E-04 -.102E-03 0.625E-01
   0.239E+02 0.118E+02 -.698E+02   -.280E+02 -.138E+02 0.731E+02   0.438E+01 0.217E+01 -.347E+01   0.980E-08 -.140E-05 0.158E-01
   0.215E+02 0.950E+01 -.193E+03   -.256E+02 -.116E+02 0.197E+03   0.438E+01 0.217E+01 -.347E+01   0.149E-05 0.114E-06 0.158E-01
   0.240E+02 0.118E+02 -.111E+03   -.281E+02 -.139E+02 0.114E+03   0.438E+01 0.217E+01 -.346E+01   0.376E-06 0.108E-05 0.158E-01
   0.239E+02 0.118E+02 0.120E+02   -.280E+02 -.138E+02 -.865E+01   0.438E+01 0.217E+01 -.347E+01   -.334E-04 0.109E-05 0.158E-01
   0.338E+02 0.166E+02 -.233E+03   -.377E+02 -.185E+02 0.236E+03   0.433E+01 0.215E+01 -.341E+01   0.418E-05 0.260E-05 0.158E-01
   0.268E+02 0.141E+02 0.172E+03   -.310E+02 -.162E+02 -.169E+03   0.439E+01 0.217E+01 -.349E+01   -.836E-02 -.438E-02 0.983E-02
   0.239E+02 0.118E+02 -.289E+02   -.280E+02 -.139E+02 0.322E+02   0.438E+01 0.217E+01 -.347E+01   0.298E-05 0.326E-05 0.158E-01
   0.236E+02 0.119E+02 0.942E+02   -.277E+02 -.139E+02 -.909E+02   0.438E+01 0.217E+01 -.347E+01   0.328E-03 0.100E-03 0.151E-01
   0.241E+02 0.112E+02 0.134E+03   -.282E+02 -.133E+02 -.131E+03   0.438E+01 0.217E+01 -.346E+01   -.271E-02 -.885E-03 0.149E-01
   0.347E+02 0.168E+02 -.251E+03   -.384E+02 -.186E+02 0.254E+03   0.430E+01 0.213E+01 -.341E+01   -.485E-05 -.271E-05 0.158E-01
   0.239E+02 0.122E+02 -.151E+03   -.280E+02 -.143E+02 0.154E+03   0.438E+01 0.217E+01 -.347E+01   -.238E-05 -.536E-06 0.158E-01
   0.239E+02 0.118E+02 0.528E+02   -.280E+02 -.139E+02 -.495E+02   0.438E+01 0.217E+01 -.347E+01   0.143E-05 -.553E-04 0.157E-01
   -.102E+03 -.502E+02 -.362E+03   0.130E+03 0.641E+02 0.339E+03   -.276E+02 -.137E+02 0.233E+02   -.690E-06 -.379E-05 0.788E-01
   -.100E+03 -.519E+02 -.572E+03   0.128E+03 0.658E+02 0.550E+03   -.275E+02 -.136E+02 0.233E+02   -.237E-06 0.386E-05 0.788E-01
   -.102E+03 -.502E+02 0.251E+03   0.130E+03 0.641E+02 -.273E+03   -.276E+02 -.137E+02 0.233E+02   0.823E-05 -.801E-04 0.786E-01
   -.102E+03 -.504E+02 0.464E+02   0.130E+03 0.643E+02 -.687E+02   -.276E+02 -.137E+02 0.233E+02   -.775E-05 -.450E-05 0.788E-01
   -.103E+03 -.470E+02 -.766E+03   0.131E+03 0.611E+02 0.743E+03   -.279E+02 -.138E+02 0.237E+02   -.674E-05 -.247E-05 0.789E-01
   -.102E+03 -.504E+02 0.455E+03   0.130E+03 0.643E+02 -.478E+03   -.277E+02 -.137E+02 0.233E+02   0.383E-03 0.539E-03 0.797E-01
   -.102E+03 -.514E+02 0.658E+03   0.130E+03 0.653E+02 -.681E+03   -.276E+02 -.137E+02 0.233E+02   -.295E-03 0.554E-03 0.779E-01
   -.975E+02 -.437E+02 0.873E+03   0.125E+03 0.575E+02 -.895E+03   -.274E+02 -.135E+02 0.233E+02   -.169E-02 -.212E-02 0.533E-01
   -.114E+03 -.578E+02 0.106E+04   0.144E+03 0.726E+02 -.108E+04   -.290E+02 -.143E+02 0.242E+02   0.168E-01 0.111E-01 0.240E-02
   -.117E+03 -.569E+02 0.118E+04   0.148E+03 0.723E+02 -.120E+04   -.298E+02 -.147E+02 0.249E+02   0.439E-01 0.364E-02 -.612E-01
   -.102E+03 -.502E+02 -.158E+03   0.130E+03 0.641E+02 0.136E+03   -.276E+02 -.137E+02 0.233E+02   0.323E-05 0.964E-05 0.788E-01
   -.110E+03 -.563E+02 -.931E+03   0.139E+03 0.706E+02 0.908E+03   -.274E+02 -.137E+02 0.229E+02   0.105E-04 0.726E-05 0.788E-01
 -----------------------------------------------------------------------------------------------
   0.247E+03 0.122E+03 -.188E+03   -.284E-13 -.142E-13 0.000E+00   -.235E+03 -.116E+03 0.205E+03   -.513E-02 -.170E-01 0.158E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -43.29832    -21.43151     34.92639        -0.373698     -0.202509      0.313267
    -34.20706    -16.35137     31.19479        -0.099957     -0.051375      0.170334
    -34.04618    -16.85195     27.46319        -0.100093     -0.051074      0.173453
    -31.12301    -14.82485     28.70706        -0.098807     -0.050566      0.170934
    -37.13023    -18.37847     29.95092        -0.098223     -0.050144      0.170206
    -40.21428    -19.90499     32.43866        -0.107278     -0.053996      0.175741
    -40.37515    -19.40441     36.17025        -1.243009     -0.599106      1.154419
    -30.96214    -15.32543     24.97546        -0.080170     -0.050409      0.127453
    -37.29110    -17.87789     33.68252        -0.145499     -0.074849      0.265320
    -27.87809    -13.79891     22.48773        -0.936844     -0.457161      0.827675
    -24.95492    -11.77181     23.73160        -0.509106     -0.256414      0.445793
    -28.03896    -13.29833     26.21933        -0.098971     -0.050501      0.173263
    -37.92366    -18.77119     30.59094        -0.066540     -0.035661     -0.654365
    -38.08453    -18.27062     34.32254        -0.141697     -0.068190     -0.588371
    -35.00048    -16.74410     31.83481        -0.069950     -0.039779     -0.654743
    -34.83961    -17.24467     28.10321        -0.064911     -0.035234     -0.655402
    -44.09175    -21.82423     35.56640         0.095067      0.042442     -0.722353
    -28.67152    -14.19163     23.12775        -0.148804     -0.077191     -0.576727
    -31.91644    -15.21758     29.34707        -0.064003     -0.034847     -0.656075
    -31.75557    -15.71815     25.61548        -0.059748     -0.034809     -0.662613
    -25.74835    -12.16454     24.37161        -0.070963     -0.035425     -0.639614
    -41.16858    -19.79714     36.81027         0.222444      0.102777     -0.812308
    -41.00771    -20.29771     33.07867        -0.033986     -0.015185     -0.674205
    -28.83239    -13.69106     26.85934        -0.066860     -0.035409     -0.652077
    -39.37182    -19.48799     31.75909         0.159617      0.080834      0.480481
    -36.44865    -17.46090     33.00296         0.255688      0.141995      0.420968
    -30.28055    -14.40786     28.02750         0.164547      0.086301      0.485321
    -36.28777    -17.96147     29.27136         0.163808      0.085647      0.484083
    -42.45587    -21.01451     34.24682         0.146689      0.085428      0.524326
    -33.20373    -16.43495     26.78363         0.163363      0.086155      0.488503
    -27.19651    -12.88134     25.53977         0.162461      0.080500      0.486414
    -30.11968    -14.90843     24.29590         0.187181      0.097142      0.471864
    -24.11246    -11.35482     23.05203         0.690336      0.347271      0.051147
    -27.03564    -13.38191     21.80817         1.111331      0.545776     -0.368543
    -33.36460    -15.93438     30.51523         0.166009      0.087541      0.484007
    -39.53269    -18.98742     35.49069         0.990576      0.490027     -0.227576
 -----------------------------------------------------------------------------------
    total drift:                               11.991311      5.935899     18.509481


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -238.99605460 eV

  energy  without entropy=     -238.99605460  energy(sigma->0) =     -238.99605460
 


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


    POTLOK:  cpu time      1.3845: real time      1.3912


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


 writing wavefunctions
     LOOP+:  cpu time   5786.4198: real time   5834.4431
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.101463;  120.000000 electrons
         Band energy:-0.154115E+04;  BLOECHL correction:   -0.006410

 total amount of memory used by VASP MPI-rank0   490589. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      87392. kBytes
   fftplans  :      91755. kBytes
   grid      :     162806. kBytes
   one-center:         27. kBytes
   wavefun   :     118609. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     5872.650
                            User time (sec):     5689.807
                          System time (sec):      182.844
                         Elapsed time (sec):     5921.661
  
                   Maximum memory used (kb):      967664.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1707650
                          Major page faults:          113
                 Voluntary context switches:         1293
