 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:09:58
 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  0.706-  17 1.09  29 1.16
   2  0.500  0.500  0.541-  15 1.09  35 1.16
   3  0.000  0.000  0.508-  16 1.09  30 1.16
   4  0.500  0.500  0.475-  19 1.09  27 1.16
   5  0.000  0.000  0.574-  13 1.09  28 1.16
   6  0.000  0.000  0.640-  23 1.09  25 1.16
   7  0.500  0.500  0.673-  22 1.09  36 1.16
   8  0.000  0.000  0.442-  20 1.09  32 1.16
   9  0.500  0.500  0.607-  14 1.09  26 1.16
  10  0.000  0.000  0.376-  18 1.09  34 1.16
  11  0.500  0.500  0.343-  21 1.09  33 1.16
  12  0.500  0.500  0.409-  24 1.09  31 1.16
  13  0.000  0.000  0.591-   5 1.09
  14  0.500  0.500  0.624-   9 1.09
  15  0.500  0.500  0.558-   2 1.09
  16  0.000  0.000  0.525-   3 1.09
  17  0.000  0.000  0.723-   1 1.09
  18  0.000  0.000  0.393-  10 1.09
  19  0.500  0.500  0.492-   4 1.09
  20  0.000  0.000  0.459-   8 1.09
  21  0.500  0.500  0.360-  11 1.09
  22  0.500  0.500  0.690-   7 1.09
  23  0.000  0.000  0.657-   6 1.09
  24  0.500  0.500  0.426-  12 1.09
  25  0.000  0.000  0.622-   6 1.16
  26  0.500  0.500  0.589-   9 1.16
  27  0.500  0.500  0.457-   4 1.16
  28  0.000  0.000  0.556-   5 1.16
  29  0.000  0.000  0.688-   1 1.16
  30  0.000  0.000  0.490-   3 1.16
  31  0.500  0.500  0.391-  12 1.16
  32  0.000  0.000  0.424-   8 1.16
  33  0.500  0.500  0.325-  11 1.16
  34  0.000  0.000  0.358-  10 1.16
  35  0.500  0.500  0.523-   2 1.16
  36  0.500  0.500  0.655-   7 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.1836383181
 C/A-ratio  =    16.0369694566
  
  Lattice vectors:
  
 A1 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  64.4466475629)


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_2v.


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1231.8999

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 64.446647563     0.000000000  0.000000000  0.015516711

  length of vectors
     4.018630062  4.756604528 64.446647563     0.248841019  0.210234001  0.015516711

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.705658710
     0.500000000  0.500000000  0.540940172
     0.000000000  0.000000000  0.507996464
     0.500000000  0.500000000  0.475052757
     0.000000000  0.000000000  0.573883879
     0.000000000  0.000000000  0.639771295
     0.500000000  0.500000000  0.672715002
     0.000000000  0.000000000  0.442109049
     0.500000000  0.500000000  0.606827587
     0.000000000  0.000000000  0.376221634
     0.500000000  0.500000000  0.343277926
     0.500000000  0.500000000  0.409165341
     0.000000000  0.000000000  0.590834659
     0.500000000  0.500000000  0.623778366
     0.500000000  0.500000000  0.557890951
     0.000000000  0.000000000  0.524947243
     0.000000000  0.000000000  0.722609489
     0.000000000  0.000000000  0.393172413
     0.500000000  0.500000000  0.492003536
     0.000000000  0.000000000  0.459059828
     0.500000000  0.500000000  0.360228705
     0.500000000  0.500000000  0.689665782
     0.000000000  0.000000000  0.656722074
     0.500000000  0.500000000  0.426116121
     0.000000000  0.000000000  0.621773109
     0.500000000  0.500000000  0.588829401
     0.500000000  0.500000000  0.457054571
     0.000000000  0.000000000  0.555885694
     0.000000000  0.000000000  0.687660524
     0.000000000  0.000000000  0.489998278
     0.500000000  0.500000000  0.391167155
     0.000000000  0.000000000  0.424110863
     0.500000000  0.500000000  0.325279740
     0.000000000  0.000000000  0.358223448
     0.500000000  0.500000000  0.522941986
     0.500000000  0.500000000  0.654716817

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.015516711     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.015516711

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.049768  0.042047  0.000000      4.000000
  0.099536  0.042047  0.000000      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.049768  0.084094  0.000000      4.000000
  0.099536  0.084094  0.000000      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12473
   dimension x,y,z NGX =    40 NGY =   48 NGZ =  640
   dimension x,y,z NGXF=    80 NGYF=   96 NGZF= 1280
   support grid    NGXF=    80 NGYF=   96 NGZF= 1280
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.78, 16.51 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.55, 33.02 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 11.64157.64*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      34.22       230.92
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.753257  1.423450  7.719902  0.567397
  Thomas-Fermi vector in A             =   1.850656
 
 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 :     1231.90
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 64.446647563     0.000000000  0.000000000  0.015516711

  length of vectors
     4.018630062  4.756604528 64.446647563     0.248841019  0.210234001  0.015516711


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1231.90
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 64.446647563     0.000000000  0.000000000  0.015516711

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.04976820  0.04204680  0.00000000       0.160
   0.09953641  0.04204680  0.00000000       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.04976820  0.08409360  0.00000000       0.160
   0.09953641  0.08409360  0.00000000       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.70565871
   0.50000000  0.50000000  0.54094017
   0.00000000  0.00000000  0.50799646
   0.50000000  0.50000000  0.47505276
   0.00000000  0.00000000  0.57388388
   0.00000000  0.00000000  0.63977129
   0.50000000  0.50000000  0.67271500
   0.00000000  0.00000000  0.44210905
   0.50000000  0.50000000  0.60682759
   0.00000000  0.00000000  0.37622163
   0.50000000  0.50000000  0.34327793
   0.50000000  0.50000000  0.40916534
   0.00000000  0.00000000  0.59083466
   0.50000000  0.50000000  0.62377837
   0.50000000  0.50000000  0.55789095
   0.00000000  0.00000000  0.52494724
   0.00000000  0.00000000  0.72260949
   0.00000000  0.00000000  0.39317241
   0.50000000  0.50000000  0.49200354
   0.00000000  0.00000000  0.45905983
   0.50000000  0.50000000  0.36022871
   0.50000000  0.50000000  0.68966578
   0.00000000  0.00000000  0.65672207
   0.50000000  0.50000000  0.42611612
   0.00000000  0.00000000  0.62177311
   0.50000000  0.50000000  0.58882940
   0.50000000  0.50000000  0.45705457
   0.00000000  0.00000000  0.55588569
   0.00000000  0.00000000  0.68766052
   0.00000000  0.00000000  0.48999828
   0.50000000  0.50000000  0.39116716
   0.00000000  0.00000000  0.42411086
   0.50000000  0.50000000  0.32527974
   0.00000000  0.00000000  0.35822345
   0.50000000  0.50000000  0.52294199
   0.50000000  0.50000000  0.65471682
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000 45.47733818
   2.00931503  2.37830226 34.86178061
   0.00000000  0.00000000 32.73866909
   2.00931503  2.37830226 30.61555758
   0.00000000  0.00000000 36.98489212
   0.00000000  0.00000000 41.23111515
   2.00931503  2.37830226 43.35422667
   0.00000000  0.00000000 28.49244606
   2.00931503  2.37830226 39.10800364
   0.00000000  0.00000000 24.24622303
   2.00931503  2.37830226 22.12311152
   2.00931503  2.37830226 26.36933455
   0.00000000  0.00000000 38.07731302
   2.00931503  2.37830226 40.20042453
   2.00931503  2.37830226 35.95420150
   0.00000000  0.00000000 33.83108999
   0.00000000  0.00000000 46.56975908
   0.00000000  0.00000000 25.33864392
   2.00931503  2.37830226 31.70797847
   0.00000000  0.00000000 29.58486696
   2.00931503  2.37830226 23.21553241
   2.00931503  2.37830226 44.44664756
   0.00000000  0.00000000 42.32353605
   2.00931503  2.37830226 27.46175544
   0.00000000  0.00000000 40.07119241
   2.00931503  2.37830226 37.94808090
   2.00931503  2.37830226 29.45563484
   0.00000000  0.00000000 35.82496938
   0.00000000  0.00000000 44.31741544
   0.00000000  0.00000000 31.57874635
   2.00931503  2.37830226 25.20941181
   0.00000000  0.00000000 27.33252332
   2.00931503  2.37830226 20.96318878
   0.00000000  0.00000000 23.08630029
   2.00931503  2.37830226 33.70185787
   2.00931503  2.37830226 42.19430393
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   75559
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:   75508
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   75672
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:   75431
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:   75524
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:   75642
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:   75442
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:   75416
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:   75510

 maximum and minimum number of plane-waves per node :     18937    18836

 maximum number of plane-waves:     75672
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   11   IZMAX=  157
   IXMIN=  -10   IYMIN=  -12   IZMIN= -157


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


 total amount of memory used by VASP MPI-rank0   209745. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      43582. kBytes
   fftplans  :      29811. kBytes
   grid      :      51663. kBytes
   one-center:         27. kBytes
   wavefun   :      54662. kBytes
 
     INWAV:  cpu time      2.3765: real time      2.4213
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 23   NGZ =315
  (NGX  = 80   NGY  = 96   NGZ  =***)
  gives a total of 137655 points

 initial charge density was supplied:
 number of electron     120.0000004 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          862 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.165
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 1x 1x14

    FEWALD:  cpu time      0.0020: real time      0.0020


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




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


    POTLOK:  cpu time      0.4238: real time      0.4265
    SETDIJ:  cpu time      0.0040: real time      0.0042
     EDDAV:  cpu time     11.1710: real time     11.2647
 BZINTS: Fermi energy:   -4.441017;  120.000000 electrons
         Band energy:-0.144960E+04;  BLOECHL correction:   -0.007358
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      0.8179: real time      0.8250
    MIXING:  cpu time      0.0184: real time      0.0185
    --------------------------------------------
      LOOP:  cpu time     12.4465: real time     12.5503

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2364676E+03  ( 0.7008511E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5066487 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.005484 electrons x Angstroem
 Tr[quadrupol]      -568.781829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074253 eV
 added-field ion interaction         19.605306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22576E-01    rms(broyden)= 0.22576E-01
  rms(prec ) = 0.25763E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.57403433
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135178.02986004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17634212
  PAW double counting   =     10798.10230556   -10822.98793714
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.60003374
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46763979 eV

  energy without entropy =     -236.46763979  energy(sigma->0) =     -236.46763979


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




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


    POTLOK:  cpu time      0.4158: real time      0.4198
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     11.8168: real time     11.9277
 BZINTS: Fermi energy:   -4.504913;  120.000000 electrons
         Band energy:-0.145015E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.7976: real time      0.8035
    MIXING:  cpu time      0.0153: real time      0.0154
    --------------------------------------------
      LOOP:  cpu time     13.0524: real time     13.1734

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1789884E-01  (-0.1895576E-01)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5221323 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997619 electrons x Angstroem
 Tr[quadrupol]      -568.746668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073095 eV
 added-field ion interaction         19.451948 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94506E-01    rms(broyden)= 0.94504E-01
  rms(prec ) = 0.12319E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1848
  0.1848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.42183385
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.32081096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.15343632
  PAW double counting   =     10796.71466438   -10821.59774305
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.15442831
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.48553863 eV

  energy without entropy =     -236.48553863  energy(sigma->0) =     -236.48553863


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




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


    POTLOK:  cpu time      0.4111: real time      0.4147
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     12.5672: real time     12.6751
 BZINTS: Fermi energy:   -4.438621;  120.000000 electrons
         Band energy:-0.144979E+04;  BLOECHL correction:   -0.008012
       DOS:  cpu time      0.0093: real time      0.0094
    CHARGE:  cpu time      0.8169: real time      0.8234
    MIXING:  cpu time      0.0155: real time      0.0156
    --------------------------------------------
      LOOP:  cpu time     13.8230: real time     13.9412

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1652492E-01  (-0.3119396E-02)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5044803 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.005592 electrons x Angstroem
 Tr[quadrupol]      -568.771674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074268 eV
 added-field ion interaction         19.607399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40993E-01    rms(broyden)= 0.40991E-01
  rms(prec ) = 0.56011E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2523
  0.3998  0.1048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.57611208
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.84799830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17736854
  PAW double counting   =     10798.14471085   -10823.03007604
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.78663997
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46901371 eV

  energy without entropy =     -236.46901371  energy(sigma->0) =     -236.46901371


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




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


    POTLOK:  cpu time      0.4106: real time      0.4145
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     11.2717: real time     11.3828
 BZINTS: Fermi energy:   -4.454072;  120.000000 electrons
         Band energy:-0.144988E+04;  BLOECHL correction:   -0.004825
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.8005: real time      0.8079
    MIXING:  cpu time      0.0154: real time      0.0155
    --------------------------------------------
      LOOP:  cpu time     12.5095: real time     12.6321

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1604143E-02  (-0.4920710E-02)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5182306 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.003491 electrons x Angstroem
 Tr[quadrupol]      -568.763828

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073958 eV
 added-field ion interaction         19.566434 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55102E-01    rms(broyden)= 0.55101E-01
  rms(prec ) = 0.76685E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1910
  0.3680  0.1453  0.0598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.53545670
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.70511653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17046699
  PAW double counting   =     10797.81791947   -10822.70325497
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.88039036
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46740957 eV

  energy without entropy =     -236.46740957  energy(sigma->0) =     -236.46740957


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




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


    POTLOK:  cpu time      0.4108: real time      0.4143
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.5507: real time     10.6519
 BZINTS: Fermi energy:   -4.448691;  120.000000 electrons
         Band energy:-0.144982E+04;  BLOECHL correction:   -0.006904
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      0.8059: real time      0.8125
    MIXING:  cpu time      0.0156: real time      0.0157
    --------------------------------------------
      LOOP:  cpu time     11.7941: real time     11.9056

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.6226029E-03  (-0.4774524E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5175063 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004232 electrons x Angstroem
 Tr[quadrupol]      -568.767360

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074068 eV
 added-field ion interaction         19.580880 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51221E-01    rms(broyden)= 0.51221E-01
  rms(prec ) = 0.69285E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2523
  0.2990  0.2990  0.3245  0.0868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.54979393
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.77949960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17276049
  PAW double counting   =     10797.99449731   -10822.88008817
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.82300526
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46803217 eV

  energy without entropy =     -236.46803217  energy(sigma->0) =     -236.46803217


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




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


    POTLOK:  cpu time      0.4115: real time      0.4149
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     11.1627: real time     11.2530
 BZINTS: Fermi energy:   -4.444914;  120.000000 electrons
         Band energy:-0.144977E+04;  BLOECHL correction:   -0.007541
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      0.8056: real time      0.8109
    MIXING:  cpu time      0.0159: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time     12.4073: real time     12.5065

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.5233881E-04  ( 0.1279289E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5168802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004597 electrons x Angstroem
 Tr[quadrupol]      -568.769798

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074122 eV
 added-field ion interaction         19.588010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45674E-01    rms(broyden)= 0.45674E-01
  rms(prec ) = 0.63201E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2974
  0.3993  0.3993  0.4150  0.0844  0.1892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55686948
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.83817233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17464787
  PAW double counting   =     10798.07414492   -10822.95980281
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.77317609
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46797983 eV

  energy without entropy =     -236.46797983  energy(sigma->0) =     -236.46797983


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




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


    POTLOK:  cpu time      0.4107: real time      0.4143
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.7087: real time     10.8305
 BZINTS: Fermi energy:   -4.445314;  120.000000 electrons
         Band energy:-0.144975E+04;  BLOECHL correction:   -0.005623
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.8043: real time      0.8107
    MIXING:  cpu time      0.0155: real time      0.0158
    --------------------------------------------
      LOOP:  cpu time     11.9507: real time     12.0827

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1615555E-02  ( 0.5873323E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5170627 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004500 electrons x Angstroem
 Tr[quadrupol]      -568.770146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074107 eV
 added-field ion interaction         19.586118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45135E-01    rms(broyden)= 0.45135E-01
  rms(prec ) = 0.63997E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3259
  0.5126  0.5126  0.3867  0.0851  0.2291  0.2291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55499252
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.85426996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17521097
  PAW double counting   =     10798.06436064   -10822.94999447
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.75417310
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46636428 eV

  energy without entropy =     -236.46636428  energy(sigma->0) =     -236.46636428


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




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


    POTLOK:  cpu time      0.4124: real time      0.4152
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      8.7931: real time      8.8649
 BZINTS: Fermi energy:   -4.445295;  120.000000 electrons
         Band energy:-0.144975E+04;  BLOECHL correction:   -0.005617
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      0.8028: real time      0.8086
    MIXING:  cpu time      0.0167: real time      0.0168
    --------------------------------------------
      LOOP:  cpu time     10.0361: real time     10.1167

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.3706731E-05  (-0.1055442E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5170644 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004503 electrons x Angstroem
 Tr[quadrupol]      -568.770199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074108 eV
 added-field ion interaction         19.586172 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45143E-01    rms(broyden)= 0.45143E-01
  rms(prec ) = 0.64016E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3274
  0.5674  0.5674  0.3657  0.2662  0.2662  0.0849  0.1740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55504524
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.85576325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17523874
  PAW double counting   =     10798.06522450   -10822.95085922
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.75275572
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46636057 eV

  energy without entropy =     -236.46636057  energy(sigma->0) =     -236.46636057


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




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


    POTLOK:  cpu time      0.4127: real time      0.4154
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      9.2240: real time      9.3007
 BZINTS: Fermi energy:   -4.444370;  120.000000 electrons
         Band energy:-0.144973E+04;  BLOECHL correction:   -0.005883
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.8035: real time      0.8109
    MIXING:  cpu time      0.0157: real time      0.0158
    --------------------------------------------
      LOOP:  cpu time     10.4673: real time     10.5542

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.5588133E-04  (-0.1791885E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5169654 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004686 electrons x Angstroem
 Tr[quadrupol]      -568.771908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074135 eV
 added-field ion interaction         19.589742 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44052E-01    rms(broyden)= 0.44052E-01
  rms(prec ) = 0.62504E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5329
  1.3286  0.6024  0.6024  0.5460  0.5460  0.0850  0.2764  0.2764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55858848
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.88567494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17561804
  PAW double counting   =     10798.14217121   -10823.02787627
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.72675210
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46641645 eV

  energy without entropy =     -236.46641645  energy(sigma->0) =     -236.46641645


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




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


    POTLOK:  cpu time      0.4114: real time      0.4153
    SETDIJ:  cpu time      0.0029: real time      0.0030
     EDDAV:  cpu time     11.3230: real time     11.4168
 BZINTS: Fermi energy:   -4.446190;  120.000000 electrons
         Band energy:-0.144999E+04;  BLOECHL correction:   -0.007780
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      0.8000: real time      0.8064
    MIXING:  cpu time      0.0165: real time      0.0166
    --------------------------------------------
      LOOP:  cpu time     12.5628: real time     12.6669

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1646026E-02  (-0.8550959E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5164393 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004097 electrons x Angstroem
 Tr[quadrupol]      -568.757874

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074048 eV
 added-field ion interaction         19.578256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43116E-01    rms(broyden)= 0.43116E-01
  rms(prec ) = 0.59340E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5627
  1.0468  1.0468  0.6600  0.6600  0.5030  0.5030  0.0850  0.2801  0.2801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.54718925
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.61268841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17291108
  PAW double counting   =     10797.65417227   -10822.53921438
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.98794142
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46806248 eV

  energy without entropy =     -236.46806248  energy(sigma->0) =     -236.46806248


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




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


    POTLOK:  cpu time      0.4117: real time      0.4149
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     11.5423: real time     11.6344
 BZINTS: Fermi energy:   -4.431343;  120.000000 electrons
         Band energy:-0.144940E+04;  BLOECHL correction:   -0.007345
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      0.8041: real time      0.8101
    MIXING:  cpu time      0.0176: real time      0.0177
    --------------------------------------------
      LOOP:  cpu time     12.7874: real time     12.8887

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2277460E-02  (-0.4390763E-02)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5022148 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.007105 electrons x Angstroem
 Tr[quadrupol]      -568.793412

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074492 eV
 added-field ion interaction         19.636905 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48297E-01    rms(broyden)= 0.48296E-01
  rms(prec ) = 0.68212E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5297
  1.0593  1.0593  0.6682  0.6682  0.4992  0.4992  0.0850  0.2743  0.2743  0.2097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.60539441
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135178.26598970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18103565
  PAW double counting   =     10798.70819697   -10823.59468944
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.40179696
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.47033994 eV

  energy without entropy =     -236.47033994  energy(sigma->0) =     -236.47033994


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




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


    POTLOK:  cpu time      0.4131: real time      0.4157
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     11.4031: real time     11.4983
 BZINTS: Fermi energy:   -4.432132;  120.000000 electrons
         Band energy:-0.144943E+04;  BLOECHL correction:   -0.007468
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      0.7946: real time      0.8110
    MIXING:  cpu time      0.0165: real time      0.0166
    --------------------------------------------
      LOOP:  cpu time     12.6390: real time     12.7533

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.8001434E-04  (-0.3282928E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5023014 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.007188 electrons x Angstroem
 Tr[quadrupol]      -568.793027

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074504 eV
 added-field ion interaction         19.638531 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48095E-01    rms(broyden)= 0.48095E-01
  rms(prec ) = 0.68277E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5947
  1.1493  1.1493  0.7635  0.7635  0.4696  0.4696  0.5631  0.5631  0.0850  0.2829
  0.2829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.60700828
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135178.24084411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17979824
  PAW double counting   =     10798.72800104   -10823.61448499
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.42740753
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.47041995 eV

  energy without entropy =     -236.47041995  energy(sigma->0) =     -236.47041995


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




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


    POTLOK:  cpu time      0.4110: real time      0.4150
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     10.2640: real time     10.3543
 BZINTS: Fermi energy:   -4.436182;  120.000000 electrons
         Band energy:-0.144959E+04;  BLOECHL correction:   -0.007606
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8003: real time      0.8065
    MIXING:  cpu time      0.0166: real time      0.0168
    --------------------------------------------
      LOOP:  cpu time     11.5033: real time     11.6040

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.7691024E-03  (-0.2767724E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5036214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.006676 electrons x Angstroem
 Tr[quadrupol]      -568.784451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074429 eV
 added-field ion interaction         19.628552 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44344E-01    rms(broyden)= 0.44344E-01
  rms(prec ) = 0.62415E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  1.2043  1.2043  0.9430  0.9430  0.6355  0.6355  0.4788  0.4788  0.0850  0.2831
  0.2831  0.4415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.59710425
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135178.06245358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17622482
  PAW double counting   =     10798.57034128   -10823.45672039
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.59165637
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46965085 eV

  energy without entropy =     -236.46965085  energy(sigma->0) =     -236.46965085


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




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


    POTLOK:  cpu time      0.4124: real time      0.4155
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     11.3408: real time     11.4357
 BZINTS: Fermi energy:   -4.438590;  120.000000 electrons
         Band energy:-0.144968E+04;  BLOECHL correction:   -0.007391
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.8001: real time      0.8066
    MIXING:  cpu time      0.0179: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time     12.5823: real time     12.6869

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.7229825E-03  (-0.1782414E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5048458 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.006125 electrons x Angstroem
 Tr[quadrupol]      -568.777623

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074347 eV
 added-field ion interaction         19.617793 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28958E-01    rms(broyden)= 0.28957E-01
  rms(prec ) = 0.39247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6177
  1.1965  1.1965  0.8516  0.8516  0.4764  0.4764  0.6006  0.6006  0.5647  0.5647
  0.0850  0.2832  0.2832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.58642684
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.95727259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17477185
  PAW double counting   =     10798.43727824   -10823.32394549
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.68369585
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46892787 eV

  energy without entropy =     -236.46892787  energy(sigma->0) =     -236.46892787


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




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


    POTLOK:  cpu time      0.4120: real time      0.4147
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.4321: real time     10.5187
 BZINTS: Fermi energy:   -4.439797;  120.000000 electrons
         Band energy:-0.144972E+04;  BLOECHL correction:   -0.007318
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      0.8027: real time      0.8094
    MIXING:  cpu time      0.0182: real time      0.0185
    --------------------------------------------
      LOOP:  cpu time     11.6766: real time     11.7729

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) : 0.7127249E-03  (-0.2563617E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5050484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.005767 electrons x Angstroem
 Tr[quadrupol]      -568.774330

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074294 eV
 added-field ion interaction         19.610818 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26671E-01    rms(broyden)= 0.26671E-01
  rms(prec ) = 0.35383E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  1.1900  1.1900  0.8544  0.8544  1.0415  0.4744  0.4744  0.5415  0.5415  0.0850
  0.4985  0.4985  0.2832  0.2832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.57950547
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.91782242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17587675
  PAW double counting   =     10798.41118722   -10823.29772170
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.71674960
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46821514 eV

  energy without entropy =     -236.46821514  energy(sigma->0) =     -236.46821514


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




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


    POTLOK:  cpu time      0.4137: real time      0.4165
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time     11.3239: real time     11.4263
 BZINTS: Fermi energy:   -4.440358;  120.000000 electrons
         Band energy:-0.144979E+04;  BLOECHL correction:   -0.007303
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.7990: real time      0.8051
    MIXING:  cpu time      0.0189: real time      0.0190
    --------------------------------------------
      LOOP:  cpu time     12.5669: real time     12.6784

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.3807590E-03  (-0.9770360E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5051181 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.005452 electrons x Angstroem
 Tr[quadrupol]      -568.769023

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074248 eV
 added-field ion interaction         19.604682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25621E-01    rms(broyden)= 0.25621E-01
  rms(prec ) = 0.33649E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6760
  1.2064  1.2064  1.4335  0.8954  0.8954  0.4773  0.4773  0.5879  0.5879  0.6297
  0.6297  0.0850  0.4614  0.2831  0.2831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.57341554
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.83702195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17629527
  PAW double counting   =     10798.33241168   -10823.21867357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.79177047
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46783438 eV

  energy without entropy =     -236.46783438  energy(sigma->0) =     -236.46783438


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




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


    POTLOK:  cpu time      0.4117: real time      0.4152
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     11.2597: real time     11.3516
 BZINTS: Fermi energy:   -4.441972;  120.000000 electrons
         Band energy:-0.144996E+04;  BLOECHL correction:   -0.007802
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.7993: real time      0.8056
    MIXING:  cpu time      0.0180: real time      0.0181
    --------------------------------------------
      LOOP:  cpu time     12.5000: real time     12.6017

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.5859272E-04  (-0.9835153E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5080242 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004787 electrons x Angstroem
 Tr[quadrupol]      -568.757335

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074150 eV
 added-field ion interaction         19.591716 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14100E-01    rms(broyden)= 0.14100E-01
  rms(prec ) = 0.14829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6491
  1.2082  1.2082  1.3161  0.9027  0.9027  0.4769  0.4769  0.5866  0.5866  0.6595
  0.6595  0.0850  0.2831  0.2831  0.4567  0.2943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.56054780
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.65330818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17662976
  PAW double counting   =     10798.20899157   -10823.09478703
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.96335884
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46777579 eV

  energy without entropy =     -236.46777579  energy(sigma->0) =     -236.46777579


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




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


    POTLOK:  cpu time      0.4131: real time      0.4158
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.4672: real time      9.5498
 BZINTS: Fermi energy:   -4.442017;  120.000000 electrons
         Band energy:-0.144999E+04;  BLOECHL correction:   -0.007781
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.8015: real time      0.8074
    MIXING:  cpu time      0.0194: real time      0.0195
    --------------------------------------------
      LOOP:  cpu time     10.7129: real time     10.8042

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.3608652E-04  (-0.4148666E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5078692 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004754 electrons x Angstroem
 Tr[quadrupol]      -568.755690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074145 eV
 added-field ion interaction         19.591066 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14148E-01    rms(broyden)= 0.14148E-01
  rms(prec ) = 0.15248E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6623
  1.2015  1.2015  1.4344  0.8373  0.8373  0.6462  0.6462  0.4762  0.4762  0.5736
  0.5736  0.6277  0.6277  0.0850  0.4487  0.2831  0.2831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55990225
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.62464295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17647681
  PAW double counting   =     10798.18706144   -10823.07284220
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.99120418
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46773970 eV

  energy without entropy =     -236.46773970  energy(sigma->0) =     -236.46773970


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




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


    POTLOK:  cpu time      0.4124: real time      0.4154
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     10.1352: real time     10.2178
 BZINTS: Fermi energy:   -4.442942;  120.000000 electrons
         Band energy:-0.145008E+04;  BLOECHL correction:   -0.007705
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.7994: real time      0.8053
    MIXING:  cpu time      0.0182: real time      0.0188
    --------------------------------------------
      LOOP:  cpu time     11.3766: real time     11.4689

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.2836704E-04  (-0.1639656E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5164946 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004556 electrons x Angstroem
 Tr[quadrupol]      -568.750299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074115 eV
 added-field ion interaction         19.587206 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44834E-01    rms(broyden)= 0.44833E-01
  rms(prec ) = 0.60198E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6698
  1.2028  1.2028  1.5104  0.9266  0.9266  0.7720  0.7720  0.4770  0.4770  0.5662
  0.5662  0.6386  0.6386  0.0850  0.2831  0.2831  0.4207  0.3069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55607212
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.53515374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17626727
  PAW double counting   =     10798.19831318   -10823.08411265
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.07660666
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46771134 eV

  energy without entropy =     -236.46771134  energy(sigma->0) =     -236.46771134


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




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


    POTLOK:  cpu time      0.4124: real time      0.4155
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time     10.4503: real time     10.5376
 BZINTS: Fermi energy:   -4.440072;  120.000000 electrons
         Band energy:-0.144995E+04;  BLOECHL correction:   -0.007482
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.8016: real time      0.8082
    MIXING:  cpu time      0.0237: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time     11.6991: real time     11.7963

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.4041402E-04  (-0.8938217E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5048169 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.005284 electrons x Angstroem
 Tr[quadrupol]      -568.757712

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074223 eV
 added-field ion interaction         19.601401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24103E-01    rms(broyden)= 0.24102E-01
  rms(prec ) = 0.32916E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6999
  1.2224  1.2224  1.3831  0.9549  0.9549  0.9721  0.9721  0.7039  0.7039  0.4777
  0.4777  0.6573  0.6573  0.0850  0.2831  0.2831  0.4357  0.4261  0.4261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.57015924
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.67586587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17800500
  PAW double counting   =     10798.46369841   -10823.34991572
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1449.95134194
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46775175 eV

  energy without entropy =     -236.46775175  energy(sigma->0) =     -236.46775175


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




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


    POTLOK:  cpu time      0.4129: real time      0.4166
    SETDIJ:  cpu time      0.0029: real time      0.0030
     EDDAV:  cpu time     10.5801: real time     10.6680
 BZINTS: Fermi energy:   -4.442518;  120.000000 electrons
         Band energy:-0.145018E+04;  BLOECHL correction:   -0.007646
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      0.8083: real time      0.8147
    MIXING:  cpu time      0.0201: real time      0.0203
    --------------------------------------------
      LOOP:  cpu time     11.8328: real time     11.9311

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.1491181E-03  (-0.1764146E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5163405 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004616 electrons x Angstroem
 Tr[quadrupol]      -568.743182

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074124 eV
 added-field ion interaction         19.588368 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45585E-01    rms(broyden)= 0.45584E-01
  rms(prec ) = 0.60545E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7257
  1.2197  1.2197  1.4866  1.4866  0.9401  0.9401  1.1139  0.7435  0.7435  0.4776
  0.4776  0.0850  0.5497  0.5497  0.6010  0.6010  0.2831  0.2831  0.4499  0.2618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55722535
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.43294346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17759444
  PAW double counting   =     10798.34026689   -10823.22600418
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.18125081
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46760263 eV

  energy without entropy =     -236.46760263  energy(sigma->0) =     -236.46760263


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




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


    POTLOK:  cpu time      0.4125: real time      0.4152
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.1469: real time     10.2297
 BZINTS: Fermi energy:   -4.441324;  120.000000 electrons
         Band energy:-0.145016E+04;  BLOECHL correction:   -0.007497
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.7995: real time      0.8059
    MIXING:  cpu time      0.0209: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time     11.3913: real time     11.4833

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.3109040E-04  (-0.5372093E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5051104 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004954 electrons x Angstroem
 Tr[quadrupol]      -568.744740

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074174 eV
 added-field ion interaction         19.594963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21868E-01    rms(broyden)= 0.21867E-01
  rms(prec ) = 0.29991E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7170
  1.6795  1.6795  1.2213  1.2213  0.9308  0.9308  1.0160  0.7331  0.7331  0.4776
  0.4776  0.6276  0.6276  0.5374  0.5374  0.0850  0.4413  0.2831  0.2831  0.2670
  0.2670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.56377030
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.46425559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17818039
  PAW double counting   =     10798.43302272   -10823.31888011
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.15691840
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46757154 eV

  energy without entropy =     -236.46757154  energy(sigma->0) =     -236.46757154


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




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


    POTLOK:  cpu time      0.4113: real time      0.4156
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.7370: real time     10.8348
 BZINTS: Fermi energy:   -4.444171;  120.000000 electrons
         Band energy:-0.145036E+04;  BLOECHL correction:   -0.007449
       DOS:  cpu time      0.0076: real time      0.0077
    CHARGE:  cpu time      0.8019: real time      0.8078
    MIXING:  cpu time      0.0214: real time      0.0216
    --------------------------------------------
      LOOP:  cpu time     11.9821: real time     12.0903

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.7187081E-04  (-0.4924395E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5162440 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004326 electrons x Angstroem
 Tr[quadrupol]      -568.731719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074082 eV
 added-field ion interaction         19.582726 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48073E-01    rms(broyden)= 0.48073E-01
  rms(prec ) = 0.62860E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8254
  2.3818  2.3818  1.2216  1.2216  1.6718  0.9201  0.9201  0.7572  0.7572  0.4774
  0.4774  0.6108  0.6108  0.6815  0.6815  0.0850  0.4903  0.4903  0.2831  0.2831
  0.4597  0.2948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55162539
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.24833292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17809965
  PAW double counting   =     10798.31192427   -10823.19728796
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.36118097
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46764341 eV

  energy without entropy =     -236.46764341  energy(sigma->0) =     -236.46764341


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




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


    POTLOK:  cpu time      0.4119: real time      0.4156
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.1376: real time     10.2223
 BZINTS: Fermi energy:   -4.442706;  120.000000 electrons
         Band energy:-0.145035E+04;  BLOECHL correction:   -0.007542
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.7974: real time      0.8038
    MIXING:  cpu time      0.0211: real time      0.0212
    --------------------------------------------
      LOOP:  cpu time     11.3793: real time     11.4743

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.1279853E-03  (-0.2554313E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5067122 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004672 electrons x Angstroem
 Tr[quadrupol]      -568.732826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074133 eV
 added-field ion interaction         19.589468 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14838E-01    rms(broyden)= 0.14836E-01
  rms(prec ) = 0.18285E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8173
  2.6458  2.6458  1.2219  1.2219  1.6238  0.9175  0.9175  0.7633  0.7633  0.4774
  0.4774  0.6071  0.6071  0.6860  0.6860  0.0850  0.4161  0.4161  0.4388  0.2831
  0.2831  0.3072  0.3072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55831721
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.27013772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17862242
  PAW double counting   =     10798.41019914   -10823.29562722
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.34639840
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46751543 eV

  energy without entropy =     -236.46751543  energy(sigma->0) =     -236.46751543


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




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


    POTLOK:  cpu time      0.4126: real time      0.4153
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.4756: real time     10.5695
 BZINTS: Fermi energy:   -4.441778;  120.000000 electrons
         Band energy:-0.145035E+04;  BLOECHL correction:   -0.007520
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.8030: real time      0.8108
    MIXING:  cpu time      0.0222: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time     11.7249: real time     11.8294

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.2432187E-03  (-0.1108640E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5045818 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004876 electrons x Angstroem
 Tr[quadrupol]      -568.732890

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074163 eV
 added-field ion interaction         19.593436 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41086E-01    rms(broyden)= 0.41086E-01
  rms(prec ) = 0.55797E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8208
  2.4629  2.4629  2.1158  1.2214  1.2214  0.9165  0.9165  0.7623  0.7623  0.7820
  0.7820  0.4774  0.4774  0.5769  0.5769  0.0850  0.5295  0.4563  0.4563  0.2831
  0.2831  0.3970  0.3970  0.2964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.56225473
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.26809359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17881239
  PAW double counting   =     10798.46380654   -10823.34931373
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.35273413
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46775865 eV

  energy without entropy =     -236.46775865  energy(sigma->0) =     -236.46775865


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




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


    POTLOK:  cpu time      0.4127: real time      0.4158
    SETDIJ:  cpu time      0.0030: real time      0.0031
     EDDAV:  cpu time     10.1372: real time     10.2253
 BZINTS: Fermi energy:   -4.444853;  120.000000 electrons
         Band energy:-0.145056E+04;  BLOECHL correction:   -0.007591
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      0.8016: real time      0.8089
    MIXING:  cpu time      0.0225: real time      0.0226
    --------------------------------------------
      LOOP:  cpu time     11.3845: real time     11.4832

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.7511208E-04  (-0.5018742E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5161677 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.003993 electrons x Angstroem
 Tr[quadrupol]      -568.718727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074032 eV
 added-field ion interaction         19.576226 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45940E-01    rms(broyden)= 0.45939E-01
  rms(prec ) = 0.60693E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8418
  3.4918  1.2215  1.2215  1.9055  1.9055  0.9142  0.9142  0.7896  0.7896  0.4774
  0.4774  0.6774  0.6774  0.7025  0.7025  0.7754  0.7437  0.0850  0.2831  0.2831
  0.4358  0.4358  0.4141  0.4141  0.3064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.54517445
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.04187025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17758309
  PAW double counting   =     10798.22443231   -10823.10969343
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.56081883
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46768353 eV

  energy without entropy =     -236.46768353  energy(sigma->0) =     -236.46768353


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




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


    POTLOK:  cpu time      0.4117: real time      0.4154
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.9855: real time     10.0699
 BZINTS: Fermi energy:   -4.443004;  120.000000 electrons
         Band energy:-0.145051E+04;  BLOECHL correction:   -0.007484
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.7996: real time      0.8061
    MIXING:  cpu time      0.0218: real time      0.0226
    --------------------------------------------
      LOOP:  cpu time     11.2299: real time     11.3253

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) : 0.1220419E-03  (-0.4597663E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5063309 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004376 electrons x Angstroem
 Tr[quadrupol]      -568.722081

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074089 eV
 added-field ion interaction         19.583695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36043E-01    rms(broyden)= 0.36042E-01
  rms(prec ) = 0.45775E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8709
  3.8868  2.4717  1.2224  1.2224  1.4441  1.4441  0.9040  0.9040  0.7936  0.7936
  0.7604  0.7604  0.4774  0.4774  0.7102  0.6220  0.6220  0.0850  0.5391  0.4415
  0.4415  0.2831  0.2831  0.3767  0.3767  0.3009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55258755
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.10382326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17838579
  PAW double counting   =     10798.36388710   -10823.24933529
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.50677252
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46756149 eV

  energy without entropy =     -236.46756149  energy(sigma->0) =     -236.46756149


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




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


    POTLOK:  cpu time      0.4131: real time      0.4166
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.5271: real time     10.6140
 BZINTS: Fermi energy:   -4.442625;  120.000000 electrons
         Band energy:-0.145049E+04;  BLOECHL correction:   -0.007467
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      0.7982: real time      0.8032
    MIXING:  cpu time      0.0238: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time     11.7731: real time     11.8688

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1064816E-03  (-0.1532937E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5065625 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004338 electrons x Angstroem
 Tr[quadrupol]      -568.722488

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074083 eV
 added-field ion interaction         19.582947 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20420E-01    rms(broyden)= 0.20420E-01
  rms(prec ) = 0.24237E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8939
  4.6474  2.4557  1.5744  1.5744  1.2228  1.2228  0.9069  0.9069  0.7739  0.7739
  0.7951  0.7951  0.4774  0.4774  0.7015  0.5895  0.5895  0.0850  0.4650  0.4650
  0.5163  0.5163  0.2831  0.2831  0.4172  0.3103  0.3103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55184523
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.11513452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17743119
  PAW double counting   =     10798.35820108   -10823.24410894
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.49341114
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46766797 eV

  energy without entropy =     -236.46766797  energy(sigma->0) =     -236.46766797


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




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


    POTLOK:  cpu time      0.4119: real time      0.4151
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     10.3655: real time     10.4514
 BZINTS: Fermi energy:   -4.441888;  120.000000 electrons
         Band energy:-0.145047E+04;  BLOECHL correction:   -0.007509
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      0.8026: real time      0.8087
    MIXING:  cpu time      0.0252: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time     11.6166: real time     11.7121

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.2006401E-03  (-0.3276669E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5047774 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004435 electrons x Angstroem
 Tr[quadrupol]      -568.723598

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074098 eV
 added-field ion interaction         19.584856 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24917E-01    rms(broyden)= 0.24917E-01
  rms(prec ) = 0.33887E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8725
  4.3129  2.5754  1.5813  1.5813  1.2227  1.2227  0.9056  0.9056  0.7762  0.7762
  0.7821  0.7821  0.4774  0.4774  0.0850  0.6155  0.6155  0.5881  0.5881  0.5084
  0.5084  0.4728  0.4728  0.2831  0.2831  0.3632  0.3632  0.3038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55373976
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.13648671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17783128
  PAW double counting   =     10798.43613377   -10823.32218573
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.47441011
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46786861 eV

  energy without entropy =     -236.46786861  energy(sigma->0) =     -236.46786861


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




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


    POTLOK:  cpu time      0.4116: real time      0.4154
    SETDIJ:  cpu time      0.0028: real time      0.0030
     EDDAV:  cpu time     10.7391: real time     10.8400
 BZINTS: Fermi energy:   -4.443362;  120.000000 electrons
         Band energy:-0.145059E+04;  BLOECHL correction:   -0.007627
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      0.7969: real time      0.8051
    MIXING:  cpu time      0.0278: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time     11.9866: real time     12.0999

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.2514301E-03  (-0.5948975E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5071341 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.003966 electrons x Angstroem
 Tr[quadrupol]      -568.715429

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074028 eV
 added-field ion interaction         19.575694 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14938E-01    rms(broyden)= 0.14938E-01
  rms(prec ) = 0.17323E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9343
  5.7706  2.4105  1.2225  1.2225  1.4508  1.4508  0.8994  0.8994  0.9773  0.9773
  0.7238  0.7238  0.8271  0.8271  0.8229  0.4774  0.4774  0.5975  0.5975  0.0850
  0.4806  0.4806  0.5375  0.5375  0.2831  0.2831  0.3723  0.3723  0.3064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.54464727
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.00815732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17809732
  PAW double counting   =     10798.38981243   -10823.27553449
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.59399152
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46761718 eV

  energy without entropy =     -236.46761718  energy(sigma->0) =     -236.46761718


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




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


    POTLOK:  cpu time      0.4122: real time      0.4169
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      9.6147: real time      9.7011
 BZINTS: Fermi energy:   -4.443416;  120.000000 electrons
         Band energy:-0.145062E+04;  BLOECHL correction:   -0.007619
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.7985: real time      0.8058
    MIXING:  cpu time      0.0265: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time     10.8632: real time     10.9618

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.1734767E-04  (-0.3890833E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5070091 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.003951 electrons x Angstroem
 Tr[quadrupol]      -568.713628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074026 eV
 added-field ion interaction         19.575417 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14901E-01    rms(broyden)= 0.14901E-01
  rms(prec ) = 0.17741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9488
  6.1915  2.4838  1.2225  1.2225  1.5286  1.5286  1.1640  1.1640  0.8990  0.8990
  0.7630  0.7630  0.4774  0.4774  0.0850  0.6859  0.6859  0.6373  0.6373  0.6631
  0.6631  0.4817  0.4817  0.5216  0.5216  0.2831  0.2831  0.3714  0.3714  0.3060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.54437191
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.98143587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17817082
  PAW double counting   =     10798.44194209   -10823.32772476
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.62043316
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46759983 eV

  energy without entropy =     -236.46759983  energy(sigma->0) =     -236.46759983


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




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


    POTLOK:  cpu time      0.4108: real time      0.4147
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.5864: real time      9.6763
 BZINTS: Fermi energy:   -4.443584;  120.000000 electrons
         Band energy:-0.145069E+04;  BLOECHL correction:   -0.007632
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      0.8085: real time      0.8150
    MIXING:  cpu time      0.0689: real time      0.0692
    --------------------------------------------
      LOOP:  cpu time     10.8855: real time     10.9863

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2443656E-05  (-0.2443571E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5068282 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.003868 electrons x Angstroem
 Tr[quadrupol]      -568.709124

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074014 eV
 added-field ion interaction         19.573784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14811E-01    rms(broyden)= 0.14811E-01
  rms(prec ) = 0.18351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9821
  6.7730  2.7189  1.2225  1.2225  1.5331  1.5331  1.3032  1.3032  0.8995  0.8995
  0.7604  0.7604  0.7986  0.7986  0.4774  0.4774  0.7685  0.7685  0.0850  0.5705
  0.5705  0.5042  0.5042  0.5718  0.5718  0.2831  0.2831  0.4175  0.3795  0.3795
  0.3062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.54275174
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.91211683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17821381
  PAW double counting   =     10798.49594875   -10823.38174730
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.68816158
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46760228 eV

  energy without entropy =     -236.46760228  energy(sigma->0) =     -236.46760228


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




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


    POTLOK:  cpu time      0.4107: real time      0.4139
    SETDIJ:  cpu time      0.2048: real time      0.2056
     EDDAV:  cpu time     10.0248: real time     10.1253
 BZINTS: Fermi energy:   -4.444549;  120.000000 electrons
         Band energy:-0.145082E+04;  BLOECHL correction:   -0.007912
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      0.8046: real time      0.8127
    MIXING:  cpu time      0.0273: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time     11.4807: real time     11.5934

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.3018561E-03  (-0.1374895E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5161495 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.003524 electrons x Angstroem
 Tr[quadrupol]      -568.699979

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073963 eV
 added-field ion interaction         19.567093 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55610E-01    rms(broyden)= 0.55609E-01
  rms(prec ) = 0.67563E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9985
  6.4648  3.7666  1.2225  1.2225  1.4698  1.4698  1.3795  1.3795  0.9002  0.9002
  0.8653  0.8653  0.7218  0.7218  0.4774  0.4774  0.7822  0.7822  0.0850  0.5715
  0.5715  0.5861  0.5861  0.4971  0.4971  0.5350  0.5350  0.2831  0.2831  0.3724
  0.3724  0.3061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.53611073
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.77077706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17835222
  PAW double counting   =     10798.48886288   -10823.37449785
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.82346419
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790413 eV

  energy without entropy =     -236.46790413  energy(sigma->0) =     -236.46790413


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




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


    POTLOK:  cpu time      0.4119: real time      0.4156
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.4767: real time      9.5540
 BZINTS: Fermi energy:   -4.443641;  120.000000 electrons
         Band energy:-0.145067E+04;  BLOECHL correction:   -0.007577
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.7991: real time      0.8054
    MIXING:  cpu time      0.0295: real time      0.0298
    --------------------------------------------
      LOOP:  cpu time     10.7286: real time     10.8162

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.3260129E-03  (-0.3634561E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5068850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.003873 electrons x Angstroem
 Tr[quadrupol]      -568.710292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074015 eV
 added-field ion interaction         19.573887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15269E-01    rms(broyden)= 0.15265E-01
  rms(prec ) = 0.18193E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9688
  6.4643  3.7577  1.2225  1.2225  1.4709  1.4709  1.3790  1.3790  0.9002  0.9002
  0.8667  0.8667  0.7223  0.7223  0.7819  0.7819  0.4774  0.4774  0.5719  0.5719
  0.0850  0.5871  0.5871  0.4978  0.4978  0.5348  0.5348  0.0223  0.2831  0.2831
  0.3725  0.3725  0.3061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.54285340
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.93421515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17847876
  PAW double counting   =     10798.44178651   -10823.32738535
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.66660542
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46757812 eV

  energy without entropy =     -236.46757812  energy(sigma->0) =     -236.46757812


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




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


    POTLOK:  cpu time      0.4119: real time      0.4148
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.0906: real time      9.1668
 BZINTS: Fermi energy:   -4.444423;  120.000000 electrons
         Band energy:-0.145082E+04;  BLOECHL correction:   -0.007886
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.8080: real time      0.8141
    MIXING:  cpu time      0.0286: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time     10.3503: real time     10.4358

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2427278E-03  (-0.1097942E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5067630 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.003512 electrons x Angstroem
 Tr[quadrupol]      -568.699835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073962 eV
 added-field ion interaction         19.566856 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33155E-01    rms(broyden)= 0.33154E-01
  rms(prec ) = 0.42038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0163
  7.6505  2.9966  1.2225  1.2225  1.7671  1.7671  1.3400  1.3400  0.9007  0.9007
  0.8758  0.8758  0.7422  0.7422  0.7106  0.7106  0.4774  0.4774  0.8234  0.8234
  0.0850  0.5841  0.5841  0.4973  0.4973  0.6206  0.6206  0.5389  0.5389  0.2831
  0.2831  0.3743  0.3743  0.3061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.53587598
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.77008139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17855618
  PAW double counting   =     10798.46225257   -10823.34771205
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.82422127
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46782085 eV

  energy without entropy =     -236.46782085  energy(sigma->0) =     -236.46782085


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




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


    POTLOK:  cpu time      0.4107: real time      0.4140
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.8642: real time      9.9485
 BZINTS: Fermi energy:   -4.445714;  120.000000 electrons
         Band energy:-0.145100E+04;  BLOECHL correction:   -0.007660
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.8019: real time      0.8080
    MIXING:  cpu time      0.0321: real time      0.0323
    --------------------------------------------
      LOOP:  cpu time     11.1204: real time     11.2144

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.6826277E-04  (-0.3305923E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5162061 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.002963 electrons x Angstroem
 Tr[quadrupol]      -568.687457

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073881 eV
 added-field ion interaction         19.556144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55528E-01    rms(broyden)= 0.55526E-01
  rms(prec ) = 0.67710E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0558
  9.0349  3.5896  1.2225  1.2225  1.3744  1.3744  1.4553  1.3668  1.3668  0.9008
  0.9008  0.8417  0.8417  0.6972  0.6972  0.8740  0.8740  0.4774  0.4774  0.0850
  0.5819  0.5819  0.7191  0.6267  0.6267  0.4982  0.4982  0.2831  0.2831  0.5312
  0.4974  0.4974  0.3746  0.3746  0.3061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.52524489
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.58430295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17796210
  PAW double counting   =     10798.43290638   -10823.31843927
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.99863287
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46775259 eV

  energy without entropy =     -236.46775259  energy(sigma->0) =     -236.46775259


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




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


    POTLOK:  cpu time      0.4115: real time      0.4148
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      9.2327: real time      9.3077
 BZINTS: Fermi energy:   -4.444542;  120.000000 electrons
         Band energy:-0.145087E+04;  BLOECHL correction:   -0.007712
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.8014: real time      0.8075
    MIXING:  cpu time      0.0308: real time      0.0310
    --------------------------------------------
      LOOP:  cpu time     10.4878: real time     10.5724

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.9323942E-04  (-0.1726771E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5071329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.003249 electrons x Angstroem
 Tr[quadrupol]      -568.695465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073923 eV
 added-field ion interaction         19.561725 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13495E-01    rms(broyden)= 0.13491E-01
  rms(prec ) = 0.15928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0932
 10.0492  4.0767  1.2225  1.2225  1.7395  1.7395  1.4015  1.4015  0.9008  0.9008
  0.8739  0.8739  0.7139  0.7139  0.8602  0.8602  0.4774  0.4774  0.7669  0.7669
  0.0850  0.6641  0.5506  0.5506  0.5846  0.5846  0.5831  0.5520  0.5520  0.4938
  0.4938  0.2831  0.2831  0.3743  0.3743  0.3061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.53078374
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.71517291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17843550
  PAW double counting   =     10798.45343071   -10823.33897564
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.87366989
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46765935 eV

  energy without entropy =     -236.46765935  energy(sigma->0) =     -236.46765935


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




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


    POTLOK:  cpu time      0.4113: real time      0.4143
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.0779: real time      9.1657
 BZINTS: Fermi energy:   -4.445355;  120.000000 electrons
         Band energy:-0.145102E+04;  BLOECHL correction:   -0.007725
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      0.8082: real time      0.8175
    MIXING:  cpu time      0.0335: real time      0.0343
    --------------------------------------------
      LOOP:  cpu time     10.3423: real time     10.4433

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.9996609E-04  (-0.1300387E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5156691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.002891 electrons x Angstroem
 Tr[quadrupol]      -568.685249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073870 eV
 added-field ion interaction         19.554734 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41557E-01    rms(broyden)= 0.41555E-01
  rms(prec ) = 0.46856E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1018
 10.4947  4.2783  1.2225  1.2225  1.6644  1.6644  1.4360  1.4360  1.3068  0.9008
  0.9008  0.8872  0.8872  0.7490  0.7490  0.4774  0.4774  0.6481  0.6481  0.7621
  0.7621  0.6842  0.6842  0.5877  0.5877  0.0850  0.4949  0.4949  0.5363  0.5363
  0.2831  0.2831  0.4397  0.4397  0.3739  0.3739  0.3061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.52384527
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.55774388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17854618
  PAW double counting   =     10798.49466950   -10823.38013617
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.02444935
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46775931 eV

  energy without entropy =     -236.46775931  energy(sigma->0) =     -236.46775931


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




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


    POTLOK:  cpu time      0.4182: real time      0.4235
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      9.9608: real time     10.0638
 BZINTS: Fermi energy:   -4.444365;  120.000000 electrons
         Band energy:-0.145096E+04;  BLOECHL correction:   -0.007607
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      0.7990: real time      0.8065
    MIXING:  cpu time      0.0346: real time      0.0350
    --------------------------------------------
      LOOP:  cpu time     11.2246: real time     11.3408

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.1264459E-03  (-0.3926567E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5068553 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.002991 electrons x Angstroem
 Tr[quadrupol]      -568.688755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073885 eV
 added-field ion interaction         19.556700 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16042E-01    rms(broyden)= 0.16039E-01
  rms(prec ) = 0.19226E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0780
 10.5721  4.3085  1.2225  1.2225  1.6399  1.6399  1.4392  1.4392  1.3216  0.9008
  0.9008  0.8855  0.8855  0.7521  0.7521  0.4774  0.4774  0.6430  0.6430  0.7625
  0.7625  0.6927  0.6927  0.5881  0.5881  0.0850  0.4949  0.4949  0.5387  0.5387
  0.2831  0.2831  0.4557  0.1450  0.3746  0.3746  0.3061  0.3814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.52579644
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.62795910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17823396
  PAW double counting   =     10798.49919915   -10823.38495656
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.95545589
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46763287 eV

  energy without entropy =     -236.46763287  energy(sigma->0) =     -236.46763287


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




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


    POTLOK:  cpu time      0.4135: real time      0.4168
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.4601: real time      9.5432
 BZINTS: Fermi energy:   -4.445060;  120.000000 electrons
         Band energy:-0.145108E+04;  BLOECHL correction:   -0.007866
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      0.8117: real time      0.8191
    MIXING:  cpu time      0.0357: real time      0.0363
    --------------------------------------------
      LOOP:  cpu time     10.7322: real time     10.8267

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.1582361E-03  (-0.7430513E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5071370 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.002613 electrons x Angstroem
 Tr[quadrupol]      -568.680490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073829 eV
 added-field ion interaction         19.549319 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12665E-01    rms(broyden)= 0.12665E-01
  rms(prec ) = 0.15408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1355
 11.6214  4.6381  1.2225  1.2225  1.7667  1.7667  1.4131  1.4131  1.1487  1.1487
  0.9007  0.9007  0.8393  0.8393  0.9031  0.9031  0.4774  0.4774  0.6946  0.6946
  0.6893  0.6893  0.7591  0.0850  0.5882  0.5882  0.5863  0.5863  0.5714  0.5714
  0.4965  0.4965  0.2831  0.2831  0.4818  0.4818  0.3742  0.3742  0.3061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.51847154
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.50026656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17840445
  PAW double counting   =     10798.51688374   -10823.40254245
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.07625097
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46779110 eV

  energy without entropy =     -236.46779110  energy(sigma->0) =     -236.46779110


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




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


    POTLOK:  cpu time      0.4104: real time      0.4150
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.0686: real time     10.1650
 BZINTS: Fermi energy:   -4.446283;  120.000000 electrons
         Band energy:-0.145121E+04;  BLOECHL correction:   -0.007672
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8040: real time      0.8115
    MIXING:  cpu time      0.0365: real time      0.0368
    --------------------------------------------
      LOOP:  cpu time     11.3309: real time     11.4397

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.5109655E-04  (-0.3409586E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5158277 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.002202 electrons x Angstroem
 Tr[quadrupol]      -568.671095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073769 eV
 added-field ion interaction         19.541305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51993E-01    rms(broyden)= 0.51991E-01
  rms(prec ) = 0.56436E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1896
 12.6070  5.7284  1.2225  1.2225  1.8473  1.8473  1.4689  1.4689  1.3515  1.3515
  0.9007  0.9007  0.8623  0.8623  0.7688  0.7688  0.8646  0.8646  0.6818  0.6818
  0.4774  0.4774  0.0850  0.5894  0.5894  0.6640  0.6640  0.6625  0.4937  0.4937
  0.5488  0.5488  0.2831  0.2831  0.4523  0.4523  0.4917  0.3743  0.3743  0.3061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.51051816
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.35759121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17848852
  PAW double counting   =     10798.51606022   -10823.40158476
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.21124225
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46784220 eV

  energy without entropy =     -236.46784220  energy(sigma->0) =     -236.46784220


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




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


    POTLOK:  cpu time      0.4116: real time      0.4149
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      9.4697: real time      9.5512
 BZINTS: Fermi energy:   -4.445581;  120.000000 electrons
         Band energy:-0.145111E+04;  BLOECHL correction:   -0.007857
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      0.7981: real time      0.8045
    MIXING:  cpu time      0.0378: real time      0.0380
    --------------------------------------------
      LOOP:  cpu time     10.7280: real time     10.8194

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.1912983E-04  (-0.1581841E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5160343 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.002284 electrons x Angstroem
 Tr[quadrupol]      -568.677222

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073781 eV
 added-field ion interaction         19.542908 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43935E-01    rms(broyden)= 0.43935E-01
  rms(prec ) = 0.58410E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1808
 12.6531  5.8525  1.9879  1.9879  1.2225  1.2225  1.5393  1.5393  1.3552  1.3552
  0.9007  0.9007  0.8644  0.8644  0.8265  0.8265  0.7485  0.7485  0.6884  0.6884
  0.4774  0.4774  0.7481  0.0850  0.5922  0.5922  0.6023  0.6023  0.4934  0.4934
  0.5506  0.5506  0.2831  0.2831  0.4823  0.4823  0.3741  0.3741  0.3061  0.3952
  0.3952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.51210904
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.46439539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17809000
  PAW double counting   =     10798.46446880   -10823.35009616
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.10550850
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46782307 eV

  energy without entropy =     -236.46782307  energy(sigma->0) =     -236.46782307


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




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


    POTLOK:  cpu time      0.4116: real time      0.4144
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     10.0489: real time     10.1352
 BZINTS: Fermi energy:   -4.444744;  120.000000 electrons
         Band energy:-0.145112E+04;  BLOECHL correction:   -0.007582
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8009: real time      0.8069
    MIXING:  cpu time      0.0381: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time     11.3110: real time     11.4064

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) : 0.1795104E-03  (-0.3105116E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5065255 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.002292 electrons x Angstroem
 Tr[quadrupol]      -568.675656

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073782 eV
 added-field ion interaction         19.543059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34863E-01    rms(broyden)= 0.34861E-01
  rms(prec ) = 0.44260E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2025
 13.3616  6.1050  1.9219  1.9219  1.2225  1.2225  1.5279  1.5279  1.3886  1.3886
  0.9007  0.9007  0.8810  0.8810  0.9275  0.9275  0.7051  0.7051  0.4774  0.4774
  0.8468  0.7488  0.7488  0.5923  0.5923  0.0850  0.5839  0.5839  0.4935  0.4935
  0.5823  0.5823  0.5415  0.5415  0.4948  0.4948  0.2831  0.2831  0.5050  0.3742
  0.3742  0.3061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.51225841
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.45234118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17861323
  PAW double counting   =     10798.54976541   -10823.43546153
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.11798703
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46764356 eV

  energy without entropy =     -236.46764356  energy(sigma->0) =     -236.46764356


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




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


    POTLOK:  cpu time      0.4109: real time      0.4138
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.5465: real time      9.6277
 BZINTS: Fermi energy:   -4.446211;  120.000000 electrons
         Band energy:-0.145131E+04;  BLOECHL correction:   -0.007742
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8021: real time      0.8087
    MIXING:  cpu time      0.0399: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time     10.8105: real time     10.9015

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1139117E-03  (-0.2107687E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5160227 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.001568 electrons x Angstroem
 Tr[quadrupol]      -568.661458

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073675 eV
 added-field ion interaction         19.528939 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45328E-01    rms(broyden)= 0.45327E-01
  rms(prec ) = 0.59213E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2553
 13.8818  6.9682  2.3021  2.3021  1.2225  1.2225  1.6164  1.6164  1.4954  1.4954
  0.9007  0.9007  0.9576  0.9576  0.8935  0.8935  0.8531  0.8531  0.7214  0.7214
  0.4774  0.4774  0.6474  0.6474  0.0850  0.5879  0.5879  0.6778  0.6778  0.6317
  0.6317  0.4941  0.4941  0.5372  0.5372  0.4729  0.4729  0.2831  0.2831  0.3061
  0.3742  0.3742  0.4456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.49824485
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.24425634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17817258
  PAW double counting   =     10798.52719704   -10823.41291185
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.31171288
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46775747 eV

  energy without entropy =     -236.46775747  energy(sigma->0) =     -236.46775747


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




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


    POTLOK:  cpu time      0.4113: real time      0.4150
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     10.3709: real time     10.4585
 BZINTS: Fermi energy:   -4.444855;  120.000000 electrons
         Band energy:-0.145119E+04;  BLOECHL correction:   -0.007646
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      0.8006: real time      0.8072
    MIXING:  cpu time      0.0438: real time      0.0441
    --------------------------------------------
      LOOP:  cpu time     11.6382: real time     11.7365

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.9417022E-04  (-0.3023915E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5068587 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.001868 electrons x Angstroem
 Tr[quadrupol]      -568.669195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073719 eV
 added-field ion interaction         19.534791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15653E-01    rms(broyden)= 0.15651E-01
  rms(prec ) = 0.18893E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2438
 14.2615  6.9937  2.1476  2.1476  1.2225  1.2225  1.6811  1.6811  1.5318  1.5318
  0.9007  0.9007  1.0553  1.0553  0.8914  0.8914  0.8370  0.8370  0.7313  0.7313
  0.6495  0.6495  0.4774  0.4774  0.0850  0.5884  0.5884  0.6784  0.6784  0.5999
  0.5999  0.4938  0.4938  0.5344  0.5344  0.4738  0.4738  0.2831  0.2831  0.3061
  0.3743  0.3743  0.3883  0.3883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.50405283
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.37563877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17858760
  PAW double counting   =     10798.57607336   -10823.46192837
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.18631909
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46766330 eV

  energy without entropy =     -236.46766330  energy(sigma->0) =     -236.46766330


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




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


    POTLOK:  cpu time      0.4113: real time      0.4140
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.3885: real time      9.4664
 BZINTS: Fermi energy:   -4.445743;  120.000000 electrons
         Band energy:-0.145129E+04;  BLOECHL correction:   -0.007871
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.8090: real time      0.8143
    MIXING:  cpu time      0.0407: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time     10.6607: real time     10.7471

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.1496600E-03  (-0.4188953E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.001449 electrons x Angstroem
 Tr[quadrupol]      -568.661522

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073658 eV
 added-field ion interaction         19.526616 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44631E-01    rms(broyden)= 0.44630E-01
  rms(prec ) = 0.58478E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4817
 15.8350  6.3154  3.3341  3.3341  2.1316  2.1316  1.7227  1.7227  1.6185  1.1997
  1.1997  1.2918  1.2918  1.1438  1.1438  0.7532  0.7532  0.8307  0.8307  0.0105
  0.0105  0.0762  0.0762  0.5629  0.5629  0.9918  0.9665  0.8118  0.8118  0.5482
  0.5482  0.4719  0.4719  0.5583  0.5583  0.6322  0.6322  0.4034  0.4619  0.5146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.49594011
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.26021542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17853342
  PAW double counting   =     10798.55084436   -10823.43655677
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.29386779
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46781296 eV

  energy without entropy =     -236.46781296  energy(sigma->0) =     -236.46781296


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




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


    POTLOK:  cpu time      0.4104: real time      0.4142
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.1669: real time      9.2505
 BZINTS: Fermi energy:   -4.444856;  120.000000 electrons
         Band energy:-0.145120E+04;  BLOECHL correction:   -0.007633
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.8018: real time      0.8088
    MIXING:  cpu time      0.0373: real time      0.0376
    --------------------------------------------
      LOOP:  cpu time     10.4279: real time     10.5225

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.1506470E-03  (-0.3145931E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5068335 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.001649 electrons x Angstroem
 Tr[quadrupol]      -568.667329

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073687 eV
 added-field ion interaction         19.530521 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15854E-01    rms(broyden)= 0.15852E-01
  rms(prec ) = 0.19076E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4540
 15.9362  6.4833  2.8958  2.8958  2.0582  2.0582  1.8433  1.8433  1.6022  1.1853
  1.1853  1.3526  1.3526  1.1210  1.1210  1.2172  0.1595  0.7266  0.7266  0.7694
  0.7694  0.8474  0.8474  0.0376  0.0072  0.0293  0.8085  0.8085  0.8378  0.5243
  0.5243  0.4647  0.4647  0.5562  0.5562  0.6303  0.6303  0.5291  0.3644  0.4224
  0.4224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.49981523
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.36214389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17870005
  PAW double counting   =     10798.56028998   -10823.44608279
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.19575003
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46766231 eV

  energy without entropy =     -236.46766231  energy(sigma->0) =     -236.46766231


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




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


    POTLOK:  cpu time      0.4110: real time      0.4142
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      9.0845: real time      9.1612
 BZINTS: Fermi energy:   -4.445503;  120.000000 electrons
         Band energy:-0.145130E+04;  BLOECHL correction:   -0.007794
       DOS:  cpu time      0.0078: real time      0.0080
    CHARGE:  cpu time      0.8072: real time      0.8129
    MIXING:  cpu time      0.0386: real time      0.0388
    --------------------------------------------
      LOOP:  cpu time     10.3521: real time     10.4381

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.8633109E-04  (-0.1080933E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5067556 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.001283 electrons x Angstroem
 Tr[quadrupol]      -568.660225

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073633 eV
 added-field ion interaction         19.523392 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33249E-01    rms(broyden)= 0.33248E-01
  rms(prec ) = 0.42251E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4267
 15.9348  7.0147  2.5870  2.5870  2.0769  2.0769  1.6592  1.6592  1.3038  1.3038
  1.6046  0.3591  1.3596  1.3596  1.3193  1.1670  1.1670  0.7390  0.7390  0.8328
  0.8328  0.7371  0.7371  0.0297  0.0061  0.7940  0.7940  0.1496  0.7726  0.3860
  0.3860  0.2857  0.5799  0.5799  0.5095  0.5095  0.4023  0.4023  0.6211  0.6211
  0.5137  0.4214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.49273999
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.25594162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17862891
  PAW double counting   =     10798.53927626   -10823.42495730
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.29500403
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46774865 eV

  energy without entropy =     -236.46774865  energy(sigma->0) =     -236.46774865


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




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


    POTLOK:  cpu time      0.4107: real time      0.4142
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.8747: real time      8.9468
 BZINTS: Fermi energy:   -4.446035;  120.000000 electrons
         Band energy:-0.145137E+04;  BLOECHL correction:   -0.007826
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.8088: real time      0.8151
    MIXING:  cpu time      0.0412: real time      0.0415
    --------------------------------------------
      LOOP:  cpu time     10.1468: real time     10.2291

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.3763897E-04  (-0.1296162E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159794 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000928 electrons x Angstroem
 Tr[quadrupol]      -568.653955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073581 eV
 added-field ion interaction         19.516468 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44748E-01    rms(broyden)= 0.44747E-01
  rms(prec ) = 0.58494E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4884
 15.6046  7.2227  3.4081  3.4043  3.4043  1.8975  1.8975  1.3271  1.3271  1.1748
  1.1748  1.5483  1.4533  1.4533  1.4050  1.1951  1.1951  0.7362  0.7362  0.7962
  0.7962  0.8364  0.8364  0.0178  0.0061  0.0251  0.7670  0.7670  0.7651  0.3594
  0.3594  0.5924  0.5924  0.4406  0.4406  0.5314  0.5314  0.6228  0.6228  0.3796
  0.3796  0.5160  0.4560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.48586817
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.17248477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17834239
  PAW double counting   =     10798.53444338   -10823.42020258
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.37126201
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46778628 eV

  energy without entropy =     -236.46778628  energy(sigma->0) =     -236.46778628


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




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


    POTLOK:  cpu time      0.4114: real time      0.4140
    SETDIJ:  cpu time      0.0029: real time      0.0030
     EDDAV:  cpu time     10.5092: real time     10.6057
 BZINTS: Fermi energy:   -4.444912;  120.000000 electrons
         Band energy:-0.145126E+04;  BLOECHL correction:   -0.007661
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.7982: real time      0.8032
    MIXING:  cpu time      0.0435: real time      0.0437
    --------------------------------------------
      LOOP:  cpu time     11.7737: real time     11.8781

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.1072223E-03  (-0.3119037E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5068454 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.001176 electrons x Angstroem
 Tr[quadrupol]      -568.660858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073618 eV
 added-field ion interaction         19.521306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15787E-01    rms(broyden)= 0.15784E-01
  rms(prec ) = 0.19129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5463
 16.7616  8.3077  3.5901  3.2931  3.2931  2.3704  2.3704  1.6473  1.6473  1.4510
  1.4510  1.3436  1.3436  1.1695  1.1695  1.0538  1.0538  0.7378  0.7378  0.8692
  0.8692  0.8484  0.8484  0.0297  0.0067  0.0261  0.3836  0.3836  0.7516  0.7516
  0.5540  0.5540  0.3347  0.3347  0.4656  0.4656  0.5488  0.5488  0.7147  0.6163
  0.6163  0.6038  0.6038  0.5160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.49066961
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.29271658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17867957
  PAW double counting   =     10798.58241626   -10823.46830251
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.25593453
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46767906 eV

  energy without entropy =     -236.46767906  energy(sigma->0) =     -236.46767906


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




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


    POTLOK:  cpu time      0.4135: real time      0.4167
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.0837: real time      9.1585
 BZINTS: Fermi energy:   -4.445442;  120.000000 electrons
         Band energy:-0.145133E+04;  BLOECHL correction:   -0.007779
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.8004: real time      0.8066
    MIXING:  cpu time      0.0419: real time      0.0421
    --------------------------------------------
      LOOP:  cpu time     10.3508: real time     10.4352

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.4260637E-04  (-0.4900249E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5070159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000874 electrons x Angstroem
 Tr[quadrupol]      -568.655529

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073573 eV
 added-field ion interaction         19.515406 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13875E-01    rms(broyden)= 0.13875E-01
  rms(prec ) = 0.17021E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4164
 14.2157  6.8539  1.9661  2.5411  1.8397  1.8397  1.8283  1.8283  0.8163  1.7650
  1.4781  1.4781  1.4364  1.1626  1.1626  0.9005  0.9005  0.3130  1.0161  1.0161
  0.8480  0.8480  0.5568  0.5568  0.0077  0.0081  0.0731  0.8620  0.6184  0.6184
  0.6058  0.6058  0.3723  0.3723  0.3202  0.6258  0.6258  0.5599  0.5599  0.6539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.48481389
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.21393712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17859291
  PAW double counting   =     10798.56361660   -10823.44941199
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.32890510
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46772167 eV

  energy without entropy =     -236.46772167  energy(sigma->0) =     -236.46772167


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




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


    POTLOK:  cpu time      0.4107: real time      0.4135
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.7980: real time      9.8794
 BZINTS: Fermi energy:   -4.445823;  120.000000 electrons
         Band energy:-0.145137E+04;  BLOECHL correction:   -0.007979
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      0.8121: real time      0.8185
    MIXING:  cpu time      0.0386: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time     11.0710: real time     11.1620

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1697790E-03  (-0.2286600E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159070 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000688 electrons x Angstroem
 Tr[quadrupol]      -568.652316

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073546 eV
 added-field ion interaction         19.511787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44729E-01    rms(broyden)= 0.44728E-01
  rms(prec ) = 0.58229E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4265
 13.6123  8.0382  2.5179  1.4092  1.4092  1.8870  1.8870  1.8934  1.8934  1.7641
  1.4999  1.3793  1.3793  1.1875  1.1875  1.0810  1.0810  0.2985  1.0209  1.0209
  0.8660  0.8660  0.0095  0.0103  0.0241  0.5899  0.5899  0.9033  0.6596  0.6596
  0.6982  0.6982  0.3485  0.3926  0.3926  0.6606  0.5841  0.5841  0.4746  0.4746
  0.5511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.48122273
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.17071919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17857600
  PAW double counting   =     10798.56863750   -10823.45438673
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.36873090
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46789145 eV

  energy without entropy =     -236.46789145  energy(sigma->0) =     -236.46789145


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




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


    POTLOK:  cpu time      0.4108: real time      0.4145
    SETDIJ:  cpu time      0.0030: real time      0.0031
     EDDAV:  cpu time      8.7913: real time      8.8640
 BZINTS: Fermi energy:   -4.445735;  120.000000 electrons
         Band energy:-0.145135E+04;  BLOECHL correction:   -0.007951
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8085: real time      0.8152
    MIXING:  cpu time      0.0381: real time      0.0383
    --------------------------------------------
      LOOP:  cpu time     10.0600: real time     10.1436

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.2613462E-04  (-0.3037598E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159063 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000566 electrons x Angstroem
 Tr[quadrupol]      -568.652330

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073528 eV
 added-field ion interaction         19.509407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44439E-01    rms(broyden)= 0.44439E-01
  rms(prec ) = 0.58114E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4671
 12.9305 10.1958  1.6152  2.6959  2.1640  2.1640  0.9640  0.9640  1.8566  1.8566
  1.8002  1.4775  1.4775  1.2120  1.2120  1.0187  1.0187  1.5086  0.6711  0.6711
  0.9434  0.9434  0.0091  0.0203  0.0154  0.8823  0.8823  0.1727  0.6155  0.6155
  0.8544  0.7824  0.7824  0.3214  0.7222  0.3824  0.4768  0.4768  0.5589  0.5589
  0.5643  0.5643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.47886058
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.18796632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17865151
  PAW double counting   =     10798.54344499   -10823.42914757
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.34921763
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46786531 eV

  energy without entropy =     -236.46786531  energy(sigma->0) =     -236.46786531


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




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


    POTLOK:  cpu time      0.4100: real time      0.4142
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.4990: real time      8.5711
 BZINTS: Fermi energy:   -4.445498;  120.000000 electrons
         Band energy:-0.145133E+04;  BLOECHL correction:   -0.007761
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.7959: real time      0.8025
    MIXING:  cpu time      0.0396: real time      0.0399
    --------------------------------------------
      LOOP:  cpu time      9.7559: real time      9.8390

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.1430516E-03  (-0.1024400E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5067534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000402 electrons x Angstroem
 Tr[quadrupol]      -568.651991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073504 eV
 added-field ion interaction         19.506206 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33390E-01    rms(broyden)= 0.33389E-01
  rms(prec ) = 0.42342E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5273
 14.3859 11.6671  1.5636  2.6446  2.1813  2.1813  2.0262  2.0262  1.8407  1.5417
  1.5417  0.9283  0.9283  1.2276  1.2276  1.0090  1.0090  1.4764  0.6629  0.6629
  0.0094  0.0163  0.0163  0.9782  0.9782  0.8778  0.8778  0.8468  0.8468  0.2936
  0.2936  0.6202  0.6202  0.3187  0.7671  0.7671  0.5403  0.5403  0.6852  0.4190
  0.5923  0.5191  0.5191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.47568376
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.20528891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17877457
  PAW double counting   =     10798.52840068   -10823.41407806
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.32872342
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46772226 eV

  energy without entropy =     -236.46772226  energy(sigma->0) =     -236.46772226


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




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


    POTLOK:  cpu time      0.4101: real time      0.4139
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.0068: real time      9.0869
 BZINTS: Fermi energy:   -4.445761;  120.000000 electrons
         Band energy:-0.145140E+04;  BLOECHL correction:   -0.007884
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.8091: real time      0.8147
    MIXING:  cpu time      0.0410: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time     10.2784: real time     10.3681

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.7888862E-04  (-0.3560753E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5070865 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000151 electrons x Angstroem
 Tr[quadrupol]      -568.646502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073467 eV
 added-field ion interaction         19.501316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13292E-01    rms(broyden)= 0.13291E-01
  rms(prec ) = 0.16426E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5374
 15.5962 11.8140  2.1929  2.1929  2.6163  0.9332  1.0655  1.0655  1.9820  1.9820
  1.5454  1.5454  1.8397  1.6769  1.2288  1.2288  1.1119  1.1119  1.0142  1.0142
  0.9217  0.9217  0.6464  0.6464  0.0081  0.0184  0.0184  0.6888  0.6888  0.3119
  0.3119  0.8171  0.8171  0.5156  0.5156  0.3349  0.3349  0.7324  0.7324  0.6010
  0.6010  0.5399  0.5828  0.5828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.47083015
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.13124909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17842963
  PAW double counting   =     10798.56058503   -10823.44640080
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.39750520
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46780115 eV

  energy without entropy =     -236.46780115  energy(sigma->0) =     -236.46780115


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




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


    POTLOK:  cpu time      0.4092: real time      0.4132
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.8143: real time      8.8882
 BZINTS: Fermi energy:   -4.445805;  120.000000 electrons
         Band energy:-0.145140E+04;  BLOECHL correction:   -0.007910
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.8094: real time      0.8156
    MIXING:  cpu time      0.0420: real time      0.0422
    --------------------------------------------
      LOOP:  cpu time     10.0864: real time     10.1707

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2380365E-04  (-0.1350485E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5070679 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000075 electrons x Angstroem
 Tr[quadrupol]      -568.646023

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073456 eV
 added-field ion interaction         19.499842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13151E-01    rms(broyden)= 0.13151E-01
  rms(prec ) = 0.16379E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5585
 14.4867 11.1243  2.6537  2.3397  2.3397  1.3538  1.9728  1.9728  1.8765  1.8765
  1.8751  1.4830  1.4830  0.3735  0.8591  0.8591  0.8948  0.8948  1.0703  1.0703
  1.0572  0.3461  0.3461  0.0623  0.0144  0.0096  0.7724  0.7724  0.7996  0.7996
  0.1843  0.5407  0.5407  0.3271  0.3271  0.5788  0.5788  0.5441  0.5441  0.3369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.46936786
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.12894417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17845173
  PAW double counting   =     10798.56273344   -10823.44852997
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.39841298
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46782495 eV

  energy without entropy =     -236.46782495  energy(sigma->0) =     -236.46782495


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




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


    POTLOK:  cpu time      0.4090: real time      0.4120
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      8.0439: real time      8.1117
 BZINTS: Fermi energy:   -4.446182;  120.000000 electrons
         Band energy:-0.145139E+04;  BLOECHL correction:   -0.007837
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.8084: real time      0.8141
    MIXING:  cpu time      0.0370: real time      0.0372
    --------------------------------------------
      LOOP:  cpu time      9.3106: real time      9.3873

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.3334542E-04  (-0.7677366E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999859 electrons x Angstroem
 Tr[quadrupol]      -568.645165

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073424 eV
 added-field ion interaction         19.495624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44550E-01    rms(broyden)= 0.44549E-01
  rms(prec ) = 0.58288E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5619
 14.7794 10.8864  2.0897  2.0897  2.6227  2.3251  2.3251  1.3546  1.9655  1.9655
  2.0044  1.4546  1.4546  0.8735  0.8735  0.6631  0.6631  0.8886  0.8886  1.0837
  1.0837  0.0637  0.0637  0.0675  0.0035  0.9067  0.9067  0.8207  0.8207  0.2324
  0.2324  0.6560  0.6560  0.2067  0.7994  0.5347  0.5347  0.5567  0.5567  0.5420
  0.5420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.46518156
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.13075172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17838699
  PAW double counting   =     10798.52548280   -10823.41121216
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.39238821
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46779161 eV

  energy without entropy =     -236.46779161  energy(sigma->0) =     -236.46779161


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




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


    POTLOK:  cpu time      0.4095: real time      0.4127
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.8138: real time      8.8846
 BZINTS: Fermi energy:   -4.445802;  120.000000 electrons
         Band energy:-0.145137E+04;  BLOECHL correction:   -0.007895
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.8077: real time      0.8142
    MIXING:  cpu time      0.0401: real time      0.0404
    --------------------------------------------
      LOOP:  cpu time     10.0825: real time     10.1633

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2120770E-04  (-0.3523000E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072531 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999745 electrons x Angstroem
 Tr[quadrupol]      -568.644986

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073407 eV
 added-field ion interaction         19.493401 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12733E-01    rms(broyden)= 0.12731E-01
  rms(prec ) = 0.15263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5796
 14.8746 10.7986  2.6960  2.6960  2.7907  2.2429  2.2429  1.4391  2.1188  1.9112
  1.9112  1.4863  1.4863  1.0929  1.0929  0.6541  0.6541  1.0818  1.0818  0.8445
  0.8445  0.7487  0.7487  0.8871  0.8871  0.0680  0.0786  0.0786  0.0020  0.2041
  0.2041  0.2367  0.5523  0.5523  0.7882  0.6668  0.6668  0.6602  0.6602  0.5626
  0.5245  0.5245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.46297493
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.15084420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17854473
  PAW double counting   =     10798.52276585   -10823.40848161
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.37028165
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46781282 eV

  energy without entropy =     -236.46781282  energy(sigma->0) =     -236.46781282


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




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


    POTLOK:  cpu time      0.4099: real time      0.4134
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      8.7042: real time      8.7850
 BZINTS: Fermi energy:   -4.446191;  120.000000 electrons
         Band energy:-0.145139E+04;  BLOECHL correction:   -0.007851
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.8069: real time      0.8143
    MIXING:  cpu time      0.0395: real time      0.0397
    --------------------------------------------
      LOOP:  cpu time      9.9721: real time     10.0641

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.1391501E-04  (-0.6166573E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999644 electrons x Angstroem
 Tr[quadrupol]      -568.643288

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073392 eV
 added-field ion interaction         19.491435 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44254E-01    rms(broyden)= 0.44254E-01
  rms(prec ) = 0.58061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6190
 15.4360 10.6484  2.0915  2.9702  2.4935  2.4935  2.6313  2.6313  2.1202  1.9887
  1.9887  1.2803  1.2803  1.4262  1.4262  0.9694  0.9694  1.1674  1.1674  0.8926
  0.8926  0.9215  0.9215  0.0950  0.0950  0.0251  0.0013  0.0833  0.5361  0.5361
  0.6484  0.6484  0.3214  0.3214  0.7956  0.5934  0.5934  0.7052  0.7052  0.5117
  0.5117  0.5412  0.5412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.46102390
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.12782685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17840083
  PAW double counting   =     10798.52040248   -10823.40611714
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.39119126
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46779890 eV

  energy without entropy =     -236.46779890  energy(sigma->0) =     -236.46779890


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




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


    POTLOK:  cpu time      0.4090: real time      0.4126
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time      8.8045: real time      8.8785
 BZINTS: Fermi energy:   -4.445832;  120.000000 electrons
         Band energy:-0.145137E+04;  BLOECHL correction:   -0.007865
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      0.9148: real time      0.9209
    MIXING:  cpu time      0.0580: real time      0.0587
    --------------------------------------------
      LOOP:  cpu time     10.1974: real time     10.2818

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.7967974E-05  (-0.5134639E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072510 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999567 electrons x Angstroem
 Tr[quadrupol]      -568.643308

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073381 eV
 added-field ion interaction         19.489932 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12956E-01    rms(broyden)= 0.12954E-01
  rms(prec ) = 0.15452E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5735
 15.5225 10.4589  2.9186  2.9186  2.9374  2.2553  2.2553  1.2924  2.1189  2.0188
  2.0188  1.4398  1.4398  1.0959  1.0959  1.5152  1.0163  1.0163  1.1921  0.9090
  0.9090  0.1026  0.4409  0.4409  0.0060  0.0461  0.0461  0.1840  0.1840  0.8509
  0.8509  0.6886  0.6886  0.8007  0.7411  0.5791  0.5791  0.5545  0.5545  0.4495
  0.4495  0.5411  0.5411  0.5705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.45953195
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.14876907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17854463
  PAW double counting   =     10798.51785271   -10823.40356582
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.36889447
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46779093 eV

  energy without entropy =     -236.46779093  energy(sigma->0) =     -236.46779093


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




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


    POTLOK:  cpu time      0.5243: real time      0.5275
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      9.1397: real time      9.2194
 BZINTS: Fermi energy:   -4.446192;  120.000000 electrons
         Band energy:-0.145139E+04;  BLOECHL correction:   -0.007879
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.8084: real time      0.8145
    MIXING:  cpu time      0.0393: real time      0.0396
    --------------------------------------------
      LOOP:  cpu time     10.5232: real time     10.6124

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.2589031E-04  (-0.4591363E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159495 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999462 electrons x Angstroem
 Tr[quadrupol]      -568.641284

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073366 eV
 added-field ion interaction         19.487883 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44026E-01    rms(broyden)= 0.44025E-01
  rms(prec ) = 0.57865E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5902
 13.5002  8.6868  4.1040  4.1040  2.8759  1.0483  2.3603  1.8912  1.8912  1.4473
  1.4473  1.7762  1.7762  1.6216  0.9541  0.9541  0.9948  0.9948  0.5422  0.5422
  0.2203  0.2203  0.0196  0.0006  0.0296  0.8328  0.8328  0.9705  0.9705  0.5280
  0.5280  0.7393  0.7393  0.2982  0.5886  0.5886  0.4055  0.5011  0.5011  0.5788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.45749884
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.12105251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17841581
  PAW double counting   =     10798.51878725   -10823.40450012
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.39447522
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46781682 eV

  energy without entropy =     -236.46781682  energy(sigma->0) =     -236.46781682


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




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


    POTLOK:  cpu time      0.4087: real time      0.4124
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.1818: real time      9.2577
 BZINTS: Fermi energy:   -4.445791;  120.000000 electrons
         Band energy:-0.145136E+04;  BLOECHL correction:   -0.007842
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.8003: real time      0.8064
    MIXING:  cpu time      0.0393: real time      0.0395
    --------------------------------------------
      LOOP:  cpu time     10.4414: real time     10.5274

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.2970137E-04  (-0.9790103E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999414 electrons x Angstroem
 Tr[quadrupol]      -568.642177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073359 eV
 added-field ion interaction         19.486943 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13442E-01    rms(broyden)= 0.13439E-01
  rms(prec ) = 0.15920E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5774
 13.1659  8.9490  4.1203  4.1203  2.7814  2.3758  1.8359  1.8359  0.9599  1.7688
  1.7688  1.3608  1.3608  1.6630  1.4920  1.4920  0.9867  0.9867  0.6097  0.6097
  0.1541  0.0341  0.0341  0.0007  0.6702  0.6702  0.8439  0.8439  0.8354  0.8354
  0.7311  0.7311  0.2155  0.2829  0.4543  0.4543  0.4885  0.4885  0.5666  0.5666
  0.5280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.45656593
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.15604506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17852481
  PAW double counting   =     10798.51197918   -10823.39770224
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.35861889
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46778712 eV

  energy without entropy =     -236.46778712  energy(sigma->0) =     -236.46778712


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




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


    POTLOK:  cpu time      0.4091: real time      0.4118
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.2401: real time      9.3183
 BZINTS: Fermi energy:   -4.446075;  120.000000 electrons
         Band energy:-0.145139E+04;  BLOECHL correction:   -0.007974
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8078: real time      0.8139
    MIXING:  cpu time      0.0381: real time      0.0384
    --------------------------------------------
      LOOP:  cpu time     10.5065: real time     10.5937

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.9679555E-04  (-0.3549072E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159325 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999289 electrons x Angstroem
 Tr[quadrupol]      -568.639724

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073340 eV
 added-field ion interaction         19.484510 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43492E-01    rms(broyden)= 0.43492E-01
  rms(prec ) = 0.57391E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5715
 13.3328  9.4449  4.2490  4.2490  2.8005  2.4984  1.9076  1.9076  1.3563  1.3563
  1.7567  1.7567  1.6611  1.5173  1.5173  0.4287  0.4287  0.9830  0.9830  0.7477
  0.7477  0.1341  0.9173  0.9173  0.0462  0.0046  0.0031  0.8212  0.8212  0.4484
  0.4484  0.6472  0.6472  0.2552  0.2552  0.7335  0.7335  0.4881  0.4881  0.3984
  0.5825  0.5825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.45415088
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.12330871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17842064
  PAW double counting   =     10798.51542301   -10823.40114216
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.38893672
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46788392 eV

  energy without entropy =     -236.46788392  energy(sigma->0) =     -236.46788392


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




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


    POTLOK:  cpu time      0.4080: real time      0.4119
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.9636: real time      9.0355
 BZINTS: Fermi energy:   -4.445688;  120.000000 electrons
         Band energy:-0.145135E+04;  BLOECHL correction:   -0.007798
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      0.7983: real time      0.8043
    MIXING:  cpu time      0.0400: real time      0.0406
    --------------------------------------------
      LOOP:  cpu time     10.2215: real time     10.3039

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.1144740E-03  (-0.1607894E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5071679 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999292 electrons x Angstroem
 Tr[quadrupol]      -568.641256

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073341 eV
 added-field ion interaction         19.484569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14206E-01    rms(broyden)= 0.14204E-01
  rms(prec ) = 0.16769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5999
 13.6379  9.3217  4.2869  4.2869  2.6571  2.6571  2.1304  2.1304  1.9073  1.9073
  1.3300  1.3300  1.3578  1.3578  1.6214  1.4875  1.4875  0.3734  0.3734  0.1729
  0.9247  0.9247  0.0322  0.0002  0.0169  0.5859  0.5859  0.9103  0.9103  0.2683
  0.2683  0.8341  0.8341  0.6737  0.6737  0.5101  0.5101  0.7299  0.7299  0.4141
  0.5726  0.5726  0.4978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.45420998
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.16588614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17852679
  PAW double counting   =     10798.50992808   -10823.39567147
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.34638581
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46776944 eV

  energy without entropy =     -236.46776944  energy(sigma->0) =     -236.46776944


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




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


    POTLOK:  cpu time      0.4091: real time      0.4123
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      8.9326: real time      9.0036
 BZINTS: Fermi energy:   -4.446084;  120.000000 electrons
         Band energy:-0.145140E+04;  BLOECHL correction:   -0.007941
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.8069: real time      0.8141
    MIXING:  cpu time      0.0407: real time      0.0409
    --------------------------------------------
      LOOP:  cpu time     10.2009: real time     10.2826

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.8479250E-04  (-0.3648144E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5073677 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999086 electrons x Angstroem
 Tr[quadrupol]      -568.637045

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073310 eV
 added-field ion interaction         19.480543 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12373E-01    rms(broyden)= 0.12373E-01
  rms(prec ) = 0.14667E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6115
 12.7320 10.2199  3.9005  3.9005  2.3516  2.3516  3.0320  2.5842  1.6622  1.6622
  1.5689  1.5689  1.5453  1.5453  1.5891  1.5891  1.6220  0.4294  0.4294  0.9146
  0.9146  0.9533  0.9533  0.9029  0.9029  0.0003  0.0041  0.0180  0.6393  0.6393
  0.2402  0.2402  0.4697  0.4697  0.8242  0.8242  0.6776  0.6776  0.5495  0.5495
  0.4039  0.6758  0.6758  0.5031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.45021386
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.10904236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17846013
  PAW double counting   =     10798.51860404   -10823.40433208
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.39926696
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46785424 eV

  energy without entropy =     -236.46785424  energy(sigma->0) =     -236.46785424


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




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


    POTLOK:  cpu time      0.4085: real time      0.4114
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      7.8991: real time      7.9634
 BZINTS: Fermi energy:   -4.446099;  120.000000 electrons
         Band energy:-0.145138E+04;  BLOECHL correction:   -0.007965
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      0.8045: real time      0.8108
    MIXING:  cpu time      0.0397: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time      9.1626: real time      9.2363

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2112168E-04  (-0.1829955E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5074550 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999082 electrons x Angstroem
 Tr[quadrupol]      -568.637466

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073310 eV
 added-field ion interaction         19.480463 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12123E-01    rms(broyden)= 0.12123E-01
  rms(prec ) = 0.14220E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5506
 13.5594  7.5229  3.0094  3.0094  1.9131  1.9131  2.3433  2.3433  2.2288  1.7457
  1.7457  1.8551  1.8551  1.3628  1.3628  0.3264  0.3264  0.8190  0.8190  1.0489
  1.0489  0.8833  0.8833  0.9273  0.7892  0.7892  0.7702  0.7702  0.0007  0.0038
  0.0475  0.2584  0.2584  0.6197  0.6197  0.4503  0.4503  0.4769  0.4332  0.4332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.45013405
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.12367946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17836652
  PAW double counting   =     10798.51194926   -10823.39768641
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.38446845
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46787536 eV

  energy without entropy =     -236.46787536  energy(sigma->0) =     -236.46787536


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




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


    POTLOK:  cpu time      0.4087: real time      0.4117
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.4263: real time      8.4982
 BZINTS: Fermi energy:   -4.446140;  120.000000 electrons
         Band energy:-0.145138E+04;  BLOECHL correction:   -0.007987
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.8058: real time      0.8126
    MIXING:  cpu time      0.0377: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time      9.6895: real time      9.7714

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.2061089E-04  (-0.2923766E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999083 electrons x Angstroem
 Tr[quadrupol]      -568.637318

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073310 eV
 added-field ion interaction         19.480495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43249E-01    rms(broyden)= 0.43248E-01
  rms(prec ) = 0.57237E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5484
 13.5667  7.5215  2.9960  2.9960  2.0278  2.0278  2.3619  2.3619  1.8732  1.8732
  2.2426  1.8523  1.8523  1.4484  1.4484  0.2920  0.2920  1.1075  1.1075  0.8540
  0.8540  0.4096  0.4096  0.9195  0.9195  0.0033  0.0004  0.0737  0.3325  0.3325
  0.7598  0.7598  0.9060  0.7608  0.7608  0.6402  0.6402  0.4999  0.4999  0.4135
  0.4837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.45016573
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.12499254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17829225
  PAW double counting   =     10798.50862975   -10823.39436661
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.38313368
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46789597 eV

  energy without entropy =     -236.46789597  energy(sigma->0) =     -236.46789597


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




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


    POTLOK:  cpu time      0.4108: real time      0.4144
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.1650: real time      9.2491
 BZINTS: Fermi energy:   -4.445786;  120.000000 electrons
         Band energy:-0.145137E+04;  BLOECHL correction:   -0.007811
       DOS:  cpu time      0.0086: real time      0.0088
    CHARGE:  cpu time      0.7995: real time      0.8066
    MIXING:  cpu time      0.0404: real time      0.0406
    --------------------------------------------
      LOOP:  cpu time     10.4271: real time     10.5224

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.1197706E-03  (-0.1477119E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5071761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999084 electrons x Angstroem
 Tr[quadrupol]      -568.637794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073310 eV
 added-field ion interaction         19.480507 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14079E-01    rms(broyden)= 0.14076E-01
  rms(prec ) = 0.16667E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5663
 13.6439  8.1582  2.8888  2.8888  2.5108  2.5108  1.9105  1.9105  1.8479  1.8479
  1.9736  1.9736  1.8399  1.4482  1.4482  1.4390  1.4390  0.6749  0.6749  1.1043
  1.1043  0.8882  0.8882  0.2156  0.2156  0.9573  0.0007  0.0023  0.0544  0.5519
  0.5519  0.2983  0.2983  0.7524  0.7524  0.7616  0.7616  0.5641  0.5641  0.5616
  0.4958  0.4124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.45017766
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.13859308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17850980
  PAW double counting   =     10798.51462402   -10823.40038660
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.36961713
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46777620 eV

  energy without entropy =     -236.46777620  energy(sigma->0) =     -236.46777620


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




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


    POTLOK:  cpu time      0.4073: real time      0.4110
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time      8.7816: real time      8.8563
 BZINTS: Fermi energy:   -4.446187;  120.000000 electrons
         Band energy:-0.145140E+04;  BLOECHL correction:   -0.007994
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.8087: real time      0.8146
    MIXING:  cpu time      0.0398: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time     10.0489: real time     10.1334

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1268742E-03  (-0.2200481E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159496 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998882 electrons x Angstroem
 Tr[quadrupol]      -568.634259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073281 eV
 added-field ion interaction         19.476576 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43184E-01    rms(broyden)= 0.43183E-01
  rms(prec ) = 0.57167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6218
 13.0270  9.6389  4.2565  2.8616  2.8616  2.7103  2.7103  1.7848  1.7848  1.9474
  1.9474  2.0871  2.0871  1.6859  1.6859  1.1607  1.1607  0.4407  0.4407  0.0982
  0.4799  0.4799  1.0219  1.0219  0.9019  0.9019  0.9505  0.9505  0.0011  0.0047
  0.0583  0.6973  0.6973  0.1850  0.4364  0.4364  0.6653  0.6653  0.5923  0.5923
  0.6483  0.5593  0.4112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.44627690
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.10608849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17828480
  PAW double counting   =     10798.50794315   -10823.39369480
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.39813376
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790307 eV

  energy without entropy =     -236.46790307  energy(sigma->0) =     -236.46790307


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




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


    POTLOK:  cpu time      0.4075: real time      0.4114
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.8128: real time      8.8869
 BZINTS: Fermi energy:   -4.445842;  120.000000 electrons
         Band energy:-0.145138E+04;  BLOECHL correction:   -0.007813
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.8017: real time      0.8080
    MIXING:  cpu time      0.0432: real time      0.0434
    --------------------------------------------
      LOOP:  cpu time     10.0769: real time     10.1615

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.1246370E-03  (-0.1520446E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5071720 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998869 electrons x Angstroem
 Tr[quadrupol]      -568.634579

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073279 eV
 added-field ion interaction         19.476312 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14134E-01    rms(broyden)= 0.14132E-01
  rms(prec ) = 0.16742E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6069
 13.3448  9.2668  4.3871  2.8944  2.8944  2.6508  2.6508  2.1393  2.1393  1.7077
  1.7077  2.1093  2.1093  1.7122  1.1971  1.1971  1.1652  1.1652  0.1127  0.4399
  0.4399  1.1368  0.3158  0.3158  0.9600  0.9600  0.9620  0.9620  0.0010  0.0033
  0.0720  0.8044  0.8044  0.6138  0.6138  0.2221  0.6585  0.6585  0.5659  0.5659
  0.6182  0.5229  0.5229  0.4112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.44601433
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.12193455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17849291
  PAW double counting   =     10798.51556981   -10823.40134334
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.38208673
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46777844 eV

  energy without entropy =     -236.46777844  energy(sigma->0) =     -236.46777844


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




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


    POTLOK:  cpu time      0.4092: real time      0.4123
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      8.7792: real time      8.8532
 BZINTS: Fermi energy:   -4.446253;  120.000000 electrons
         Band energy:-0.145141E+04;  BLOECHL correction:   -0.007999
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8062: real time      0.8130
    MIXING:  cpu time      0.0399: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time     10.0460: real time     10.1302

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1276739E-03  (-0.1387628E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998647 electrons x Angstroem
 Tr[quadrupol]      -568.630693

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073246 eV
 added-field ion interaction         19.471993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43171E-01    rms(broyden)= 0.43170E-01
  rms(prec ) = 0.57128E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6528
 11.1778  8.2603  8.2603  2.5712  2.5712  2.5722  2.5722  2.2725  0.6050  0.6050
  1.7801  1.7801  1.4298  1.4298  1.2734  1.2734  1.0864  1.0864  1.4363  1.4363
  1.0228  1.0228  0.8387  0.8387  0.8006  0.8006  0.5513  0.5513  0.0301  0.0013
  0.0033  0.2177  0.2177  0.4316  0.4316  0.7277  0.6366  0.6366  0.3462  0.5230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.44172828
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.08596757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17829592
  PAW double counting   =     10798.51002651   -10823.39578350
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.41371489
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790611 eV

  energy without entropy =     -236.46790611  energy(sigma->0) =     -236.46790611


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




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


    POTLOK:  cpu time      0.4077: real time      0.4112
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.4237: real time      8.4950
 BZINTS: Fermi energy:   -4.446261;  120.000000 electrons
         Band energy:-0.145143E+04;  BLOECHL correction:   -0.007983
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.8071: real time      0.8130
    MIXING:  cpu time      0.0366: real time      0.0373
    --------------------------------------------
      LOOP:  cpu time      9.6866: real time      9.7681

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.1658760E-04  (-0.2981815E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5074439 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998529 electrons x Angstroem
 Tr[quadrupol]      -568.628277

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073229 eV
 added-field ion interaction         19.469691 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12042E-01    rms(broyden)= 0.12040E-01
  rms(prec ) = 0.14176E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6234
 12.5393  9.3791  5.7886  2.4108  2.4108  2.1663  2.1663  1.1209  1.1209  1.8710
  1.8376  1.8376  1.7512  1.7512  1.6095  1.6095  1.2469  1.2469  1.0015  1.0015
  0.9102  0.9102  0.6982  0.6982  0.7141  0.7141  0.8036  0.8036  0.8185  0.2370
  0.2370  0.0125  0.0125  0.0012  0.1043  0.6464  0.6464  0.3449  0.3449  0.5172
  0.5172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.43944376
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.06285219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17841495
  PAW double counting   =     10798.51497964   -10823.40072412
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.43466069
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46788952 eV

  energy without entropy =     -236.46788952  energy(sigma->0) =     -236.46788952


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




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


    POTLOK:  cpu time      0.4084: real time      0.4113
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.7065: real time      8.7816
 BZINTS: Fermi energy:   -4.446631;  120.000000 electrons
         Band energy:-0.145146E+04;  BLOECHL correction:   -0.007882
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      0.7969: real time      0.8043
    MIXING:  cpu time      0.0382: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time      9.9608: real time     10.0467

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.5416393E-04  (-0.6900253E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159589 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998432 electrons x Angstroem
 Tr[quadrupol]      -568.626141

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073215 eV
 added-field ion interaction         19.467790 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43973E-01    rms(broyden)= 0.43973E-01
  rms(prec ) = 0.57812E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6725
 13.8511  9.8069  6.0996  2.4363  2.4363  2.2830  2.2830  1.4492  1.4492  1.9994
  1.8172  1.8172  1.7550  1.7550  1.4758  1.2863  1.2863  0.9589  0.9589  1.1235
  1.1235  1.2113  0.6853  0.6853  0.2536  0.2536  0.0234  0.0234  0.0011  0.0278
  0.8350  0.8350  0.8030  0.8030  0.7195  0.7195  0.3547  0.3547  0.6304  0.6304
  0.4714  0.4714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.43755697
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.03741870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17830212
  PAW double counting   =     10798.51427209   -10823.40001522
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.45804176
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46783536 eV

  energy without entropy =     -236.46783536  energy(sigma->0) =     -236.46783536


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




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


    POTLOK:  cpu time      0.4074: real time      0.4109
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.8770: real time      8.9489
 BZINTS: Fermi energy:   -4.446767;  120.000000 electrons
         Band energy:-0.145149E+04;  BLOECHL correction:   -0.007849
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.7976: real time      0.8035
    MIXING:  cpu time      0.0423: real time      0.0426
    --------------------------------------------
      LOOP:  cpu time     10.1357: real time     10.2173

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.2254292E-04  (-0.2331650E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159400 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998241 electrons x Angstroem
 Tr[quadrupol]      -568.622699

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073187 eV
 added-field ion interaction         19.464071 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44282E-01    rms(broyden)= 0.44282E-01
  rms(prec ) = 0.58036E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6817
 14.0963  9.8111  6.5457  2.5891  2.5891  1.6081  1.6081  2.2646  2.2646  1.8738
  1.8738  1.6385  1.6385  1.6625  1.6625  1.0841  1.0841  1.2216  1.2216  1.2735
  1.0698  1.0698  0.7193  0.7193  0.3242  0.3242  0.0376  0.0004  0.0004  0.2613
  0.2613  0.8409  0.8409  0.9048  0.3921  0.3921  0.7364  0.7364  0.7813  0.6407
  0.6407  0.5047  0.5047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.43386625
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.00345990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17840769
  PAW double counting   =     10798.51863354   -10823.40435061
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.48841892
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46781281 eV

  energy without entropy =     -236.46781281  energy(sigma->0) =     -236.46781281


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




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


    POTLOK:  cpu time      0.4073: real time      0.4103
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.3455: real time      8.4139
 BZINTS: Fermi energy:   -4.446809;  120.000000 electrons
         Band energy:-0.145151E+04;  BLOECHL correction:   -0.007848
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.8017: real time      0.8073
    MIXING:  cpu time      0.0408: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time      9.6065: real time      9.6841

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.8662362E-05  (-0.1892853E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159170 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998059 electrons x Angstroem
 Tr[quadrupol]      -568.619883

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073160 eV
 added-field ion interaction         19.460523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44298E-01    rms(broyden)= 0.44298E-01
  rms(prec ) = 0.57995E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6693
 14.8518  9.8024  6.0552  3.0613  3.0613  2.3083  1.6729  1.6729  2.0350  2.0350
  0.9549  1.7118  1.7118  1.6126  1.6126  1.2264  1.2264  1.5100  1.4430  1.1489
  1.1489  0.3545  0.3545  0.6592  0.6592  0.2714  0.2714  0.0344  0.0087  0.0003
  0.1541  0.8612  0.8612  0.9513  0.6006  0.6006  0.7501  0.7501  0.7695  0.4104
  0.6078  0.6078  0.5240  0.5240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.43034450
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.98079514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17852951
  PAW double counting   =     10798.52077454   -10823.40647129
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.50769540
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46780415 eV

  energy without entropy =     -236.46780415  energy(sigma->0) =     -236.46780415


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




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


    POTLOK:  cpu time      0.4080: real time      0.4106
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.1449: real time      8.2103
 BZINTS: Fermi energy:   -4.446519;  120.000000 electrons
         Band energy:-0.145151E+04;  BLOECHL correction:   -0.007955
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.8104: real time      0.8168
    MIXING:  cpu time      0.0411: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time      9.4159: real time      9.4906

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.7786202E-04  (-0.1432151E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5155821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997970 electrons x Angstroem
 Tr[quadrupol]      -568.618814

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073147 eV
 added-field ion interaction         19.458795 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39265E-01    rms(broyden)= 0.39265E-01
  rms(prec ) = 0.44612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7435
 17.6150  9.2581  3.5734  3.0323  3.0323  1.7494  2.0926  2.0926  2.4314  1.9837
  1.9837  1.6304  1.4907  1.4907  0.4954  0.4954  1.4649  1.1102  1.1102  0.0038
  0.0004  0.0109  0.2067  0.2067  0.2750  0.4745  0.4745  0.9875  0.9875  0.8110
  0.8110  0.9441  0.9441  0.6563  0.6563  0.4599  0.7889  0.5812  0.6641  0.6641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.42862920
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.97789112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17876116
  PAW double counting   =     10798.52918383   -10823.41486623
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.50920798
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46788201 eV

  energy without entropy =     -236.46788201  energy(sigma->0) =     -236.46788201


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




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


    POTLOK:  cpu time      0.4089: real time      0.4116
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      8.1159: real time      8.1818
 BZINTS: Fermi energy:   -4.446456;  120.000000 electrons
         Band energy:-0.145154E+04;  BLOECHL correction:   -0.007920
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.8114: real time      0.8170
    MIXING:  cpu time      0.0367: real time      0.0369
    --------------------------------------------
      LOOP:  cpu time      9.3842: real time      9.4588

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.3212889E-04  (-0.2391548E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5069000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997771 electrons x Angstroem
 Tr[quadrupol]      -568.615550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073118 eV
 added-field ion interaction         19.454905 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32479E-01    rms(broyden)= 0.32478E-01
  rms(prec ) = 0.41155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7199
 17.6097  9.4783  2.3752  3.5498  2.8988  2.8988  1.4253  1.4253  2.4288  2.0038
  2.0038  1.6437  1.5231  1.5231  0.6865  0.6865  1.3997  1.1016  1.1016  0.5790
  0.5790  0.0108  0.0001  0.0213  1.0442  1.0442  0.3324  0.3324  0.4724  0.4724
  0.8613  0.8613  0.6982  0.6982  0.7676  0.7676  0.7797  0.7327  0.7327  0.4563
  0.5091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.42476880
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.94113796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17886744
  PAW double counting   =     10798.53521357   -10823.42091720
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.54215368
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46784989 eV

  energy without entropy =     -236.46784989  energy(sigma->0) =     -236.46784989


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




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


    POTLOK:  cpu time      0.4072: real time      0.4103
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      9.1001: real time      9.1780
 BZINTS: Fermi energy:   -4.446871;  120.000000 electrons
         Band energy:-0.145157E+04;  BLOECHL correction:   -0.007870
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      0.7959: real time      0.8031
    MIXING:  cpu time      0.0382: real time      0.0385
    --------------------------------------------
      LOOP:  cpu time     10.3530: real time     10.4415

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.3488186E-04  (-0.9596041E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997652 electrons x Angstroem
 Tr[quadrupol]      -568.613730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073100 eV
 added-field ion interaction         19.452585 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44226E-01    rms(broyden)= 0.44226E-01
  rms(prec ) = 0.57814E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7152
 17.8198  9.5625  3.6143  2.3849  2.3849  2.9033  2.9033  1.0921  2.3940  2.0015
  2.0015  1.0167  1.0167  0.5139  0.5139  1.6585  1.4050  1.4050  1.1470  1.1470
  1.3492  1.0301  1.0301  0.0208  0.0065  0.0003  0.9153  0.9153  0.3652  0.3652
  0.3234  0.3234  0.5176  0.5176  0.6837  0.6837  0.7715  0.7715  0.7927  0.4998
  0.6348  0.6348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.42246590
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.91171298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17854613
  PAW double counting   =     10798.52965964   -10823.41540116
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.56888168
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46781500 eV

  energy without entropy =     -236.46781500  energy(sigma->0) =     -236.46781500


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




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


    POTLOK:  cpu time      0.4076: real time      0.4108
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.7078: real time      8.7948
 BZINTS: Fermi energy:   -4.446671;  120.000000 electrons
         Band energy:-0.145156E+04;  BLOECHL correction:   -0.007952
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      0.8072: real time      0.8143
    MIXING:  cpu time      0.0402: real time      0.0404
    --------------------------------------------
      LOOP:  cpu time      9.9734: real time     10.0710

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.4903630E-04  (-0.1722385E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5158842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997576 electrons x Angstroem
 Tr[quadrupol]      -568.613703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073089 eV
 added-field ion interaction         19.451099 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43873E-01    rms(broyden)= 0.43873E-01
  rms(prec ) = 0.57470E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8082
 20.5586 10.1781  3.1841  3.1841  3.5996  2.8503  2.8503  2.3488  1.9433  1.9433
  0.9709  1.5950  1.5950  1.4135  1.4135  1.3412  1.0247  1.0247  0.4249  0.4249
  0.8104  0.8104  0.9734  0.9734  0.0651  0.0651  0.0057  0.0004  1.1111  0.9725
  0.9725  0.7638  0.7638  0.4787  0.4787  0.4283  0.4283  0.7225  0.7225  0.5541
  0.5541  0.6155  0.6155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.42099141
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.92320383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17866698
  PAW double counting   =     10798.53725827   -10823.42299335
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.55609266
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46786404 eV

  energy without entropy =     -236.46786404  energy(sigma->0) =     -236.46786404


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




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


    POTLOK:  cpu time      0.4068: real time      0.4105
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.7405: real time      8.8138
 BZINTS: Fermi energy:   -4.446316;  120.000000 electrons
         Band energy:-0.145152E+04;  BLOECHL correction:   -0.007848
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.7993: real time      0.8059
    MIXING:  cpu time      0.0435: real time      0.0438
    --------------------------------------------
      LOOP:  cpu time     10.0016: real time     10.0856

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.8372002E-04  (-0.8511921E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5068305 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997627 electrons x Angstroem
 Tr[quadrupol]      -568.615727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073097 eV
 added-field ion interaction         19.452110 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32925E-01    rms(broyden)= 0.32924E-01
  rms(prec ) = 0.41785E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7997
 20.4607 10.8996  3.1901  3.1901  3.6006  2.7781  2.7781  2.4089  1.0524  1.7724
  1.7724  1.6941  1.6941  1.6952  0.3757  0.3757  0.8226  0.8226  1.0005  1.0005
  1.3775  1.2775  1.2775  1.0323  1.0323  0.0285  0.0285  0.0041  0.0019  0.5696
  0.5696  0.9306  0.9306  0.7501  0.7501  0.5725  0.5725  0.4684  0.4684  0.4510
  0.6954  0.6954  0.6581  0.6581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.42199421
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.96036854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17881438
  PAW double counting   =     10798.54068171   -10823.42643025
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.51998096
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46778032 eV

  energy without entropy =     -236.46778032  energy(sigma->0) =     -236.46778032


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4062: real time      0.4093
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time      9.0120: real time      9.0887
 BZINTS: Fermi energy:   -4.446661;  120.000000 electrons
         Band energy:-0.145156E+04;  BLOECHL correction:   -0.007939
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.8072: real time      0.8133
    MIXING:  cpu time      0.0395: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time     10.2762: real time     10.3625

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.7692813E-04  (-0.6469605E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159173 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997394 electrons x Angstroem
 Tr[quadrupol]      -568.611614

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073062 eV
 added-field ion interaction         19.447559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43750E-01    rms(broyden)= 0.43749E-01
  rms(prec ) = 0.57437E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8789
 20.9348 10.0032  3.1983  3.1983  3.0648  2.4458  1.9046  1.9046  1.2932  1.2932
  1.9874  1.9874  1.6786  1.6786  1.6457  1.3694  1.3694  1.3592  0.4188  0.4188
  1.0491  1.0491  0.0344  0.0042  0.0002  1.0787  0.2099  0.9891  0.7550  0.7550
  0.4306  0.4306  0.4820  0.6124  0.6124  0.6782  0.6782  0.7525  0.6993  0.6993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.41747793
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.91843623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17862781
  PAW double counting   =     10798.53966973   -10823.42545181
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.55725380
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46785725 eV

  energy without entropy =     -236.46785725  energy(sigma->0) =     -236.46785725


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4049: real time      0.4080
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.0300: real time      9.1057
 BZINTS: Fermi energy:   -4.446326;  120.000000 electrons
         Band energy:-0.145155E+04;  BLOECHL correction:   -0.007816
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      0.8008: real time      0.8072
    MIXING:  cpu time      0.0388: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time     10.2863: real time     10.3718

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.9089371E-04  (-0.1311641E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5067540 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997206 electrons x Angstroem
 Tr[quadrupol]      -568.609635

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073035 eV
 added-field ion interaction         19.443887 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33229E-01    rms(broyden)= 0.33228E-01
  rms(prec ) = 0.42291E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8660
 20.8028 10.8627  3.0958  3.0958  3.2886  1.9610  1.9610  2.4498  1.4000  1.4000
  1.7373  1.7373  1.7287  1.7287  1.5377  1.5377  1.3898  1.3898  0.3869  0.3869
  1.0560  1.0560  0.0003  0.0003  0.1375  0.1375  0.8191  0.8191  0.7771  0.7771
  1.0287  0.9612  0.3654  0.3654  0.6392  0.6392  0.7006  0.7006  0.7389  0.4546
  0.4546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.41383325
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.92652638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17889273
  PAW double counting   =     10798.54958073   -10823.43534857
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.54570725
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46776635 eV

  energy without entropy =     -236.46776635  energy(sigma->0) =     -236.46776635


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4075: real time      0.4107
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      9.1537: real time      9.2339
 BZINTS: Fermi energy:   -4.446745;  120.000000 electrons
         Band energy:-0.145160E+04;  BLOECHL correction:   -0.008005
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.8047: real time      0.8117
    MIXING:  cpu time      0.0380: real time      0.0386
    --------------------------------------------
      LOOP:  cpu time     10.4150: real time     10.5058

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1335524E-03  (-0.3267202E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5158933 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996853 electrons x Angstroem
 Tr[quadrupol]      -568.603110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072983 eV
 added-field ion interaction         19.437004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43604E-01    rms(broyden)= 0.43604E-01
  rms(prec ) = 0.57185E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8799
 21.1432 11.4622  3.0532  3.0532  3.2499  2.1609  2.1609  2.3597  1.3394  1.3394
  1.7472  1.7472  1.7753  1.7753  1.6655  1.4318  1.4318  0.3498  0.3498  1.0640
  1.0640  1.1501  1.1501  0.0623  0.0005  0.0005  0.1968  1.0920  1.0090  1.0090
  0.7589  0.7589  0.4076  0.4076  0.6444  0.6444  0.6858  0.6858  0.5268  0.7585
  0.6424  0.6424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40700222
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.86552840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17872128
  PAW double counting   =     10798.54956372   -10823.43535560
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.59981227
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46789991 eV

  energy without entropy =     -236.46789991  energy(sigma->0) =     -236.46789991


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4057: real time      0.4093
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.9462: real time      9.0241
 BZINTS: Fermi energy:   -4.446440;  120.000000 electrons
         Band energy:-0.145159E+04;  BLOECHL correction:   -0.007791
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.7960: real time      0.8029
    MIXING:  cpu time      0.0398: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time     10.1992: real time     10.2879

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.1394314E-03  (-0.1623239E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5066967 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996676 electrons x Angstroem
 Tr[quadrupol]      -568.601017

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072957 eV
 added-field ion interaction         19.433554 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33399E-01    rms(broyden)= 0.33398E-01
  rms(prec ) = 0.42605E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8731
 21.9430 11.5034  3.9043  2.9139  2.9139  2.5545  1.8792  1.8792  1.3917  1.3917
  1.7513  1.7513  1.7082  1.7082  1.5122  1.5122  1.6397  1.0762  1.0762  0.3378
  0.3378  0.0670  0.0007  0.0007  1.2647  1.0553  1.0553  0.1863  0.4064  0.4064
  0.9260  0.9260  0.3471  0.6515  0.6515  0.6962  0.6962  0.9743  0.8576  0.8576
  0.6637  0.6378  0.5286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40357790
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.87167491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17899216
  PAW double counting   =     10798.55805539   -10823.44383647
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.59038368
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46776048 eV

  energy without entropy =     -236.46776048  energy(sigma->0) =     -236.46776048


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4083: real time      0.4114
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.2273: real time      9.3070
 BZINTS: Fermi energy:   -4.446831;  120.000000 electrons
         Band energy:-0.145164E+04;  BLOECHL correction:   -0.007975
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.8050: real time      0.8113
    MIXING:  cpu time      0.0410: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time     10.4927: real time     10.5821

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1087837E-03  (-0.1200442E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072253 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996346 electrons x Angstroem
 Tr[quadrupol]      -568.594849

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072909 eV
 added-field ion interaction         19.427120 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12692E-01    rms(broyden)= 0.12691E-01
  rms(prec ) = 0.15526E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8097
 20.3277 12.2453  4.0875  2.5883  2.5883  2.5177  1.9585  1.9585  1.3466  1.3466
  1.9542  1.9542  1.6271  1.6271  1.4405  1.4405  1.5771  1.4150  1.0282  1.0282
  0.4034  0.4034  1.0804  1.0804  0.0018  0.0001  0.2241  0.2241  0.1577  0.1577
  0.4025  0.4025  0.5950  0.5950  0.7456  0.7456  0.8972  0.8972  0.9510  0.8700
  0.8700  0.6312  0.7019  0.5314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39719272
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.81698187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17879508
  PAW double counting   =     10798.55445012   -10823.44025051
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.63858393
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46786926 eV

  energy without entropy =     -236.46786926  energy(sigma->0) =     -236.46786926


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4075: real time      0.4114
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time      8.2028: real time      8.2690
 BZINTS: Fermi energy:   -4.446753;  120.000000 electrons
         Band energy:-0.145162E+04;  BLOECHL correction:   -0.007896
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.7989: real time      0.8052
    MIXING:  cpu time      0.0420: real time      0.0423
    --------------------------------------------
      LOOP:  cpu time      9.4628: real time      9.5395

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.5938855E-04  (-0.7076221E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5071530 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996339 electrons x Angstroem
 Tr[quadrupol]      -568.594918

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072908 eV
 added-field ion interaction         19.426992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13342E-01    rms(broyden)= 0.13342E-01
  rms(prec ) = 0.16303E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6385
 19.6148  4.2885  3.5560  3.5560  1.9454  1.9454  2.3194  2.3194  1.9779  1.9779
  1.5641  1.5641  1.0024  1.0024  0.1953  1.0313  1.0313  1.3869  1.3354  0.0066
  0.0005  0.0770  0.3130  0.3130  1.0557  1.0557  0.5175  0.5175  0.7099  0.7099
  1.0249  0.8692  0.8692  0.4271  0.4271  0.5712  0.5712  0.5765  0.5765  0.7385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39706537
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.83787073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17877338
  PAW double counting   =     10798.55437986   -10823.44018810
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.61747878
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46780987 eV

  energy without entropy =     -236.46780987  energy(sigma->0) =     -236.46780987


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4086: real time      0.4117
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.0474: real time      8.1136
 BZINTS: Fermi energy:   -4.447019;  120.000000 electrons
         Band energy:-0.145164E+04;  BLOECHL correction:   -0.008012
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      0.8077: real time      0.8142
    MIXING:  cpu time      0.0367: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time      9.3114: real time      9.3876

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.9511803E-04  (-0.9418180E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5158881 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996211 electrons x Angstroem
 Tr[quadrupol]      -568.591528

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072889 eV
 added-field ion interaction         19.424483 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43529E-01    rms(broyden)= 0.43528E-01
  rms(prec ) = 0.57066E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6602
 19.8460  4.7206  3.5197  3.5197  2.2700  2.2700  2.7700  2.4189  1.7288  1.7288
  1.0324  1.0324  1.5976  1.5976  0.7929  0.7929  1.1032  1.1032  1.2009  1.2009
  0.4726  0.4726  0.0003  0.0006  0.1629  0.1629  0.1259  1.1743  1.0476  1.0476
  0.7012  0.7012  0.8973  0.8973  0.3199  0.6192  0.6192  0.5690  0.5690  0.5099
  0.7522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39457469
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.81749225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17865198
  PAW double counting   =     10798.55083589   -10823.43664203
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.63534241
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790499 eV

  energy without entropy =     -236.46790499  energy(sigma->0) =     -236.46790499


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4108: real time      0.4146
    SETDIJ:  cpu time      0.0037: real time      0.0039
     EDDAV:  cpu time      9.3330: real time      9.4160
 BZINTS: Fermi energy:   -4.446820;  120.000000 electrons
         Band energy:-0.145164E+04;  BLOECHL correction:   -0.007820
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.8001: real time      0.8084
    MIXING:  cpu time      0.0420: real time      0.0426
    --------------------------------------------
      LOOP:  cpu time     10.5985: real time     10.6944

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.1248002E-03  (-0.1261357E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5067461 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996013 electrons x Angstroem
 Tr[quadrupol]      -568.587941

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072860 eV
 added-field ion interaction         19.420633 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33100E-01    rms(broyden)= 0.33100E-01
  rms(prec ) = 0.42207E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6770
 19.8076  5.4454  3.7064  3.7064  2.6366  1.7357  1.7357  2.3000  1.7931  1.7931
  1.5531  1.5531  1.0718  1.0718  1.6237  1.6237  1.3336  1.3336  1.2428  1.0788
  1.0788  0.8735  0.8735  1.0173  0.0008  0.0008  0.1212  0.1212  0.3935  0.3935
  0.9306  0.6866  0.6866  0.7251  0.7251  0.3372  0.3372  0.7610  0.6355  0.5377
  0.5377  0.5131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39075406
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.80455697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17895153
  PAW double counting   =     10798.55827924   -10823.44406000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.64465717
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46778019 eV

  energy without entropy =     -236.46778019  energy(sigma->0) =     -236.46778019


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4132: real time      0.4159
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      9.1213: real time      9.1951
 BZINTS: Fermi energy:   -4.447142;  120.000000 electrons
         Band energy:-0.145166E+04;  BLOECHL correction:   -0.008031
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.8081: real time      0.8142
    MIXING:  cpu time      0.0392: real time      0.0394
    --------------------------------------------
      LOOP:  cpu time     10.3935: real time     10.4763

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1350496E-03  (-0.1549568E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5073141 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.995848 electrons x Angstroem
 Tr[quadrupol]      -568.583930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072836 eV
 added-field ion interaction         19.417419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12240E-01    rms(broyden)= 0.12240E-01
  rms(prec ) = 0.14891E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6527
 19.9735  5.3344  3.5931  3.5931  1.6828  1.6828  2.3749  2.1999  1.8891  1.8891
  1.5093  1.5093  1.1347  1.1347  1.6634  1.6634  1.3862  1.3862  1.2573  1.2573
  0.1485  0.9477  0.9477  0.0002  0.0016  0.5046  0.5046  0.9830  0.8727  0.8727
  0.8671  0.3865  0.3865  0.1535  0.7127  0.7127  0.6377  0.6377  0.6247  0.4857
  0.4857  0.5392  0.5392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.38756440
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.78432669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17864055
  PAW double counting   =     10798.54622938   -10823.43203647
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.66149553
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46791524 eV

  energy without entropy =     -236.46791524  energy(sigma->0) =     -236.46791524


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4105: real time      0.4145
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.9649: real time      9.0475
 BZINTS: Fermi energy:   -4.447118;  120.000000 electrons
         Band energy:-0.145166E+04;  BLOECHL correction:   -0.007980
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      0.8038: real time      0.8125
    MIXING:  cpu time      0.0410: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time     10.2314: real time     10.3269

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.4120631E-04  (-0.4728972E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072371 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.995909 electrons x Angstroem
 Tr[quadrupol]      -568.584076

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072845 eV
 added-field ion interaction         19.418605 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12662E-01    rms(broyden)= 0.12662E-01
  rms(prec ) = 0.15481E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6617
 20.0397  5.2795  3.6608  3.6608  2.4787  1.8332  1.8332  1.3209  1.3209  2.0774
  2.0774  1.5858  1.5858  1.7725  1.7725  1.9177  1.4152  1.4152  0.7232  0.7232
  0.9785  0.9785  0.0008  0.0008  0.1080  0.4079  0.4079  0.3027  0.3027  0.2429
  1.2058  1.0509  1.0509  0.9229  0.9229  0.6909  0.6909  0.8785  0.6022  0.6022
  0.5934  0.5934  0.5426  0.5426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.38874166
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.79136491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17866039
  PAW double counting   =     10798.54927839   -10823.43508231
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.65561638
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46787403 eV

  energy without entropy =     -236.46787403  energy(sigma->0) =     -236.46787403


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4107: real time      0.4138
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      7.8022: real time      7.8937
 BZINTS: Fermi energy:   -4.447126;  120.000000 electrons
         Band energy:-0.145165E+04;  BLOECHL correction:   -0.008026
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.8069: real time      0.8139
    MIXING:  cpu time      0.0415: real time      0.0418
    --------------------------------------------
      LOOP:  cpu time      9.0722: real time      9.1741

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3852697E-04  (-0.3993825E-08)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5073034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996109 electrons x Angstroem
 Tr[quadrupol]      -568.586203

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072874 eV
 added-field ion interaction         19.422500 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12268E-01    rms(broyden)= 0.12268E-01
  rms(prec ) = 0.14943E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6578
 18.8081  5.2384  2.8132  2.8132  2.6350  2.5002  2.5002  1.2407  1.2407  1.7729
  1.7729  1.8619  1.8619  1.8268  1.3765  1.3765  1.2744  0.8842  0.8842  0.0618
  0.0004  0.0068  0.2333  0.2333  0.7672  0.7672  0.9529  0.9529  0.8797  0.8797
  0.3069  0.4444  0.4444  0.8535  0.6780  0.6780  0.6256  0.6256  0.5615  0.6761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39260664
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.80253655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17860209
  PAW double counting   =     10798.54481171   -10823.43061277
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.64829281
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46791256 eV

  energy without entropy =     -236.46791256  energy(sigma->0) =     -236.46791256


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4090: real time      0.4124
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.2015: real time      8.2787
 BZINTS: Fermi energy:   -4.447146;  120.000000 electrons
         Band energy:-0.145164E+04;  BLOECHL correction:   -0.008022
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.8068: real time      0.8126
    MIXING:  cpu time      0.0391: real time      0.0396
    --------------------------------------------
      LOOP:  cpu time      9.4678: real time      9.5548

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.2759498E-06  (-0.5619163E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5158813 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996332 electrons x Angstroem
 Tr[quadrupol]      -568.587933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072907 eV
 added-field ion interaction         19.426859 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43523E-01    rms(broyden)= 0.43522E-01
  rms(prec ) = 0.57036E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6255
 18.9100  4.5036  3.0842  2.7588  2.7588  2.5421  2.5421  1.1755  1.1755  1.9043
  1.9043  1.8147  1.4673  1.4673  1.4555  1.4555  0.0722  0.2887  0.2887  0.0059
  0.0002  0.7518  0.7518  0.7933  0.7933  1.2801  0.9814  0.9814  0.2895  0.4728
  0.4728  0.9422  0.9422  0.8127  0.8127  0.8828  0.6492  0.6492  0.6923  0.5601
  0.5601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39693377
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.81561967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17854299
  PAW double counting   =     10798.54051412   -10823.42630708
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.63948611
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46791283 eV

  energy without entropy =     -236.46791283  energy(sigma->0) =     -236.46791283


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4079: real time      0.4117
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.0114: real time      9.0874
 BZINTS: Fermi energy:   -4.446917;  120.000000 electrons
         Band energy:-0.145164E+04;  BLOECHL correction:   -0.007848
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      0.8009: real time      0.8073
    MIXING:  cpu time      0.0381: real time      0.0383
    --------------------------------------------
      LOOP:  cpu time     10.2692: real time     10.3556

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.1251705E-03  (-0.9813922E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5067781 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996383 electrons x Angstroem
 Tr[quadrupol]      -568.588153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072914 eV
 added-field ion interaction         19.427855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32945E-01    rms(broyden)= 0.32944E-01
  rms(prec ) = 0.41999E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6081
 18.6604  4.9099  2.8460  2.8460  3.0110  1.3048  1.3048  2.3561  2.3561  1.8701
  1.8701  1.7845  1.4119  1.4119  1.4705  1.4705  0.9219  0.9219  1.2382  0.9849
  0.9849  0.0739  0.2822  0.2822  0.0046  0.0002  0.7234  0.7234  1.0170  1.0170
  0.5092  0.5092  0.2931  0.8690  0.8060  0.8060  0.7045  0.7045  0.5587  0.5587
  0.5400  0.6194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39792185
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.81656654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17879761
  PAW double counting   =     10798.54746349   -10823.43324595
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.63966726
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46778766 eV

  energy without entropy =     -236.46778766  energy(sigma->0) =     -236.46778766


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4100: real time      0.4130
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.8141: real time      8.8973
 BZINTS: Fermi energy:   -4.447202;  120.000000 electrons
         Band energy:-0.145165E+04;  BLOECHL correction:   -0.007995
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      0.8092: real time      0.8162
    MIXING:  cpu time      0.0414: real time      0.0416
    --------------------------------------------
      LOOP:  cpu time     10.0864: real time     10.1798

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.1061840E-03  (-0.4657236E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5158974 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996345 electrons x Angstroem
 Tr[quadrupol]      -568.586305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072909 eV
 added-field ion interaction         19.427108 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43591E-01    rms(broyden)= 0.43591E-01
  rms(prec ) = 0.57129E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6278
 18.8202  5.6204  3.5396  3.0080  3.0080  1.2194  1.2194  2.3294  2.3294  1.7515
  1.7515  1.6398  1.6398  1.6208  1.2759  1.2759  1.3549  1.3549  1.1239  1.1239
  0.1788  0.7695  0.7695  1.0764  1.0764  0.7803  0.7803  0.0069  0.0006  0.0352
  0.4885  0.4885  0.2375  0.2375  0.8865  0.7542  0.7542  0.6110  0.6110  0.6492
  0.6492  0.5392  0.6099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39718013
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.80498080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17850664
  PAW double counting   =     10798.54025356   -10823.42607114
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.65029137
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46789385 eV

  energy without entropy =     -236.46789385  energy(sigma->0) =     -236.46789385


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4112: real time      0.4142
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      8.7871: real time      8.8581
 BZINTS: Fermi energy:   -4.447007;  120.000000 electrons
         Band energy:-0.145165E+04;  BLOECHL correction:   -0.007882
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.7995: real time      0.8062
    MIXING:  cpu time      0.0410: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time     10.0503: real time     10.1313

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) : 0.9760711E-04  (-0.7375466E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5068124 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996292 electrons x Angstroem
 Tr[quadrupol]      -568.585349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072901 eV
 added-field ion interaction         19.426072 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32774E-01    rms(broyden)= 0.32773E-01
  rms(prec ) = 0.41773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6165
 19.0959  5.5857  3.3898  2.8871  2.8871  2.5586  2.5586  1.1184  1.1184  1.6352
  1.6352  1.7642  1.7642  1.2842  1.2842  1.5852  1.5852  1.5173  1.0767  1.0767
  0.1411  0.7843  0.7843  0.3922  0.3922  0.0003  0.0071  0.0292  1.0682  1.0682
  0.7231  0.7231  0.8836  0.8836  0.8490  0.6527  0.6527  0.3598  0.4377  0.4377
  0.5364  0.6532  0.6532  0.6073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39615256
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.80448684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17874292
  PAW double counting   =     10798.54894543   -10823.43474647
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.64991297
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46779624 eV

  energy without entropy =     -236.46779624  energy(sigma->0) =     -236.46779624


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4086: real time      0.4123
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.7137: real time      8.7928
 BZINTS: Fermi energy:   -4.447228;  120.000000 electrons
         Band energy:-0.145165E+04;  BLOECHL correction:   -0.007967
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.8039: real time      0.8122
    MIXING:  cpu time      0.0394: real time      0.0397
    --------------------------------------------
      LOOP:  cpu time      9.9770: real time     10.0685

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.7822959E-04  (-0.6791299E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5159138 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996516 electrons x Angstroem
 Tr[quadrupol]      -568.586817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072934 eV
 added-field ion interaction         19.430443 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43688E-01    rms(broyden)= 0.43687E-01
  rms(prec ) = 0.57258E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6078
 17.3894  6.1775  3.3325  2.5541  2.5541  2.4673  2.4673  1.7510  1.7510  1.2493
  1.2493  0.4845  0.4845  1.6920  1.4012  1.4012  1.4092  0.7501  0.7501  1.0606
  1.0606  0.0132  0.0002  0.0310  0.2854  0.2854  1.0436  1.0436  0.9440  0.9440
  0.7606  0.7606  0.6889  0.6889  0.7231  0.7231  0.4683  0.4683  0.5012  0.5012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40049033
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.80872123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17848248
  PAW double counting   =     10798.53863519   -10823.42445984
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.64981054
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46787447 eV

  energy without entropy =     -236.46787447  energy(sigma->0) =     -236.46787447


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4116: real time      0.4145
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.4939: real time      8.5652
 BZINTS: Fermi energy:   -4.447132;  120.000000 electrons
         Band energy:-0.145166E+04;  BLOECHL correction:   -0.007969
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8074: real time      0.8152
    MIXING:  cpu time      0.0370: real time      0.0372
    --------------------------------------------
      LOOP:  cpu time      9.7612: real time      9.8435

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1251823E-04  (-0.3278811E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996192 electrons x Angstroem
 Tr[quadrupol]      -568.582639

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072886 eV
 added-field ion interaction         19.424126 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12783E-01    rms(broyden)= 0.12780E-01
  rms(prec ) = 0.15664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6216
 17.8692  6.0456  3.4300  2.3816  2.3816  2.4910  2.4910  0.8544  0.8544  1.4172
  1.4172  1.6791  1.6791  1.3701  1.3701  1.5375  1.4337  1.4337  1.0505  1.0505
  0.7693  0.7693  0.0809  1.0648  0.9905  0.9905  0.0048  0.0006  0.0342  0.4980
  0.4980  0.7700  0.7700  0.7318  0.7318  0.6948  0.6948  0.5727  0.5727  0.5038
  0.5038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39422043
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.79080118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17863011
  PAW double counting   =     10798.54992198   -10823.43574915
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.66159328
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46786195 eV

  energy without entropy =     -236.46786195  energy(sigma->0) =     -236.46786195


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4111: real time      0.4140
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.7328: real time      8.8016
 BZINTS: Fermi energy:   -4.447207;  120.000000 electrons
         Band energy:-0.145165E+04;  BLOECHL correction:   -0.008035
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8065: real time      0.8130
    MIXING:  cpu time      0.0413: real time      0.0415
    --------------------------------------------
      LOOP:  cpu time     10.0033: real time     10.0817

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.5926893E-04  (-0.2477792E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5073192 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996312 electrons x Angstroem
 Tr[quadrupol]      -568.583402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072904 eV
 added-field ion interaction         19.426461 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12223E-01    rms(broyden)= 0.12222E-01
  rms(prec ) = 0.14906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6487
 17.9013  6.4483  3.5544  2.7627  2.7627  2.4529  2.4529  0.8531  0.8531  1.5211
  1.5211  1.9194  1.9194  1.6868  1.6868  1.1219  1.1219  1.1038  1.1038  0.0799
  0.7487  0.7487  1.1570  1.1570  1.0197  1.0197  0.0040  0.0006  0.0452  0.8625
  0.8625  0.8541  0.7195  0.7195  0.7595  0.7595  0.4667  0.4667  0.6785  0.4364
  0.4364  0.4971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39653879
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.80088492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17850916
  PAW double counting   =     10798.54340399   -10823.42923256
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.65376482
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46792122 eV

  energy without entropy =     -236.46792122  energy(sigma->0) =     -236.46792122


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4107: real time      0.4139
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      7.9617: real time      8.0295
 BZINTS: Fermi energy:   -4.447203;  120.000000 electrons
         Band energy:-0.145165E+04;  BLOECHL correction:   -0.008009
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.8072: real time      0.8131
    MIXING:  cpu time      0.0400: real time      0.0402
    --------------------------------------------
      LOOP:  cpu time      9.2306: real time      9.3078

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.2239917E-04  (-0.1166739E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072799 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996364 electrons x Angstroem
 Tr[quadrupol]      -568.583388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072912 eV
 added-field ion interaction         19.427473 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12436E-01    rms(broyden)= 0.12436E-01
  rms(prec ) = 0.15202E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6494
 18.6718  6.4520  3.5307  2.8240  2.8240  2.3834  2.3834  1.0438  1.0438  1.9722
  1.9722  1.4552  1.4552  1.1946  1.1946  1.6449  1.1912  1.1912  1.3557  1.3557
  0.7771  0.7771  1.0105  1.0105  0.0216  0.0216  0.0002  0.0415  0.8789  0.8789
  0.8598  0.8598  0.8453  0.7471  0.7471  0.7687  0.5433  0.5433  0.4331  0.4331
  0.5236  0.5236  0.5385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39754272
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.80414641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17852334
  PAW double counting   =     10798.54226857   -10823.42808929
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.65150688
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46789882 eV

  energy without entropy =     -236.46789882  energy(sigma->0) =     -236.46789882


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4102: real time      0.4138
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      7.9098: real time      7.9794
 BZINTS: Fermi energy:   -4.447201;  120.000000 electrons
         Band energy:-0.145165E+04;  BLOECHL correction:   -0.008007
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.8002: real time      0.8083
    MIXING:  cpu time      0.0457: real time      0.0465
    --------------------------------------------
      LOOP:  cpu time      9.1769: real time      9.2592

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.1696615E-05  (-0.1114673E-08)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072791 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996407 electrons x Angstroem
 Tr[quadrupol]      -568.583705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072918 eV
 added-field ion interaction         19.428324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12444E-01    rms(broyden)= 0.12444E-01
  rms(prec ) = 0.15207E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6566
 19.4473  6.4712  3.6103  2.8620  2.8620  2.4256  2.4256  1.0205  1.0205  1.9938
  1.9938  1.7717  1.3634  1.3634  1.4354  1.4354  1.1395  1.1395  1.2649  1.2649
  0.9298  0.9298  0.0267  0.0267  0.0001  0.0353  0.9736  0.9736  0.9279  0.9279
  0.7683  0.7683  0.8810  0.6583  0.6583  0.7607  0.7607  0.7221  0.3393  0.5081
  0.5081  0.5824  0.4561  0.4561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39838689
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.80649115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17852598
  PAW double counting   =     10798.54128616   -10823.42710374
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.65001040
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46789713 eV

  energy without entropy =     -236.46789713  energy(sigma->0) =     -236.46789713


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4115: real time      0.4145
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      7.8282: real time      7.8948
 BZINTS: Fermi energy:   -4.447209;  120.000000 electrons
         Band energy:-0.145165E+04;  BLOECHL correction:   -0.008014
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8081: real time      0.8153
    MIXING:  cpu time      0.0400: real time      0.0403
    --------------------------------------------
      LOOP:  cpu time      9.0994: real time      9.1766

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5892309E-05  (-0.3636784E-09)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996452 electrons x Angstroem
 Tr[quadrupol]      -568.583944

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072925 eV
 added-field ion interaction         19.429195 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12377E-01    rms(broyden)= 0.12377E-01
  rms(prec ) = 0.15108E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6779
 18.1057  6.1150  3.1962  3.1962  3.1007  1.3860  2.5024  2.5024  1.6446  1.6446
  1.3115  1.3115  1.6961  1.1878  1.1878  1.5718  1.4695  0.0522  0.2375  0.2375
  0.0001  0.0072  0.8087  0.8087  0.9681  0.9681  0.6232  0.6232  0.9590  0.9590
  0.9862  0.8231  0.8231  0.4932  0.4932  0.4010  0.8171  0.8171  0.5397  0.5397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39925208
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.80860911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17852111
  PAW double counting   =     10798.54039329   -10823.42620884
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.64876068
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790302 eV

  energy without entropy =     -236.46790302  energy(sigma->0) =     -236.46790302


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.4105: real time      0.4137
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      7.8937: real time      7.9637
 BZINTS: Fermi energy:   -4.447242;  120.000000 electrons
         Band energy:-0.145164E+04;  BLOECHL correction:   -0.008035
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.8064: real time      0.8122
    MIXING:  cpu time      0.0371: real time      0.0373
    --------------------------------------------
      LOOP:  cpu time      9.1594: real time      9.2388

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1852224E-04  (-0.4199030E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5158905 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996621 electrons x Angstroem
 Tr[quadrupol]      -568.584760

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072949 eV
 added-field ion interaction         19.432477 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43506E-01    rms(broyden)= 0.43505E-01
  rms(prec ) = 0.57028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6801
 18.2691  6.0716  3.3757  3.0263  3.0263  2.8630  2.8630  1.2770  1.7233  1.7233
  1.6601  1.6601  1.6316  1.3502  1.3502  1.0490  1.0490  0.0868  0.2226  0.2226
  0.0001  0.0051  0.7633  0.7633  0.9984  0.9984  0.9975  0.9975  1.0188  1.0188
  0.8342  0.8342  0.8518  0.6349  0.6349  0.5496  0.5496  0.4119  0.4119  0.5475
  0.5614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40250952
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.81640165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17847764
  PAW double counting   =     10798.53739163   -10823.42319972
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.64420809
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46792154 eV

  energy without entropy =     -236.46792154  energy(sigma->0) =     -236.46792154


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      0.4101: real time      0.4129
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      9.0115: real time      9.0895
 BZINTS: Fermi energy:   -4.447054;  120.000000 electrons
         Band energy:-0.145165E+04;  BLOECHL correction:   -0.007877
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      0.7995: real time      0.8054
    MIXING:  cpu time      0.0384: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time     10.2704: real time     10.3574

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.1310369E-03  (-0.8068025E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5070775 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996566 electrons x Angstroem
 Tr[quadrupol]      -568.584403

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072941 eV
 added-field ion interaction         19.431417 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13589E-01    rms(broyden)= 0.13587E-01
  rms(prec ) = 0.16819E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6741
 18.2016  6.7128  3.3157  1.6746  2.7762  2.7762  2.8987  2.8987  1.6641  1.6641
  1.9495  1.9495  1.5902  1.5902  1.5972  1.0469  1.0469  1.0097  1.0097  0.2803
  0.2803  0.9860  0.9860  0.9627  0.9627  0.7657  0.7657  0.6585  0.6585  0.0011
  0.0001  0.1428  0.1428  0.8379  0.7576  0.7576  0.5004  0.5004  0.4279  0.4279
  0.5517  0.5856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40145741
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.81155980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17871887
  PAW double counting   =     10798.54678420   -10823.43258898
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.64811134
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46779050 eV

  energy without entropy =     -236.46779050  energy(sigma->0) =     -236.46779050


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4073: real time      0.4115
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.6500: real time      8.7221
 BZINTS: Fermi energy:   -4.447193;  120.000000 electrons
         Band energy:-0.145164E+04;  BLOECHL correction:   -0.007990
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      0.8045: real time      0.8111
    MIXING:  cpu time      0.0410: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time      9.9144: real time      9.9976

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.9544006E-04  (-0.4812285E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072668 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996733 electrons x Angstroem
 Tr[quadrupol]      -568.585152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072966 eV
 added-field ion interaction         19.434664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12518E-01    rms(broyden)= 0.12518E-01
  rms(prec ) = 0.15267E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6718
 17.9445  6.8682  1.8661  3.2251  3.2251  2.7372  2.7372  2.5336  2.5336  1.6962
  1.6962  1.5421  1.5421  1.1349  1.1349  1.6021  1.5140  1.5140  0.1023  0.8856
  0.8856  0.0001  0.0028  0.4700  0.4700  0.3310  0.3310  0.9045  0.9045  0.6344
  0.6344  0.9488  0.9488  0.8798  0.8798  0.2573  0.7391  0.7391  0.6750  0.6750
  0.4923  0.4923  0.5566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40467934
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.82459707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17852366
  PAW double counting   =     10798.53873790   -10823.42454640
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.63819251
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46788594 eV

  energy without entropy =     -236.46788594  energy(sigma->0) =     -236.46788594


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      0.4073: real time      0.4111
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.6549: real time      8.7297
 BZINTS: Fermi energy:   -4.447228;  120.000000 electrons
         Band energy:-0.145164E+04;  BLOECHL correction:   -0.008007
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.8094: real time      0.8153
    MIXING:  cpu time      0.0435: real time      0.0437
    --------------------------------------------
      LOOP:  cpu time      9.9263: real time     10.0112

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1343513E-04  (-0.1373338E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072878 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996754 electrons x Angstroem
 Tr[quadrupol]      -568.584914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072969 eV
 added-field ion interaction         19.435076 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12381E-01    rms(broyden)= 0.12381E-01
  rms(prec ) = 0.15094E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6634
 18.4521  6.9482  3.3489  3.3489  2.5545  2.5545  1.8483  1.8483  2.4166  2.4166
  1.8723  1.8723  0.6550  0.6550  1.5574  1.5082  1.5082  1.1977  1.1977  0.8710
  0.8710  0.9786  0.9786  1.0713  1.0713  0.1602  0.1602  0.0001  0.0027  0.8461
  0.8461  0.6797  0.6797  0.3579  0.3579  0.4417  0.4417  0.7357  0.7357  0.6996
  0.6996  0.6246  0.5616  0.5565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40508893
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.82546277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17849206
  PAW double counting   =     10798.53791914   -10823.42372465
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.63772122
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46789938 eV

  energy without entropy =     -236.46789938  energy(sigma->0) =     -236.46789938


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4070: real time      0.4109
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      7.5463: real time      7.6113
 BZINTS: Fermi energy:   -4.447245;  120.000000 electrons
         Band energy:-0.145164E+04;  BLOECHL correction:   -0.008011
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      0.8068: real time      0.8132
    MIXING:  cpu time      0.0402: real time      0.0404
    --------------------------------------------
      LOOP:  cpu time      8.8117: real time      8.8873

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2620920E-05  (-0.1534495E-08)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072899 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996732 electrons x Angstroem
 Tr[quadrupol]      -568.584524

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072965 eV
 added-field ion interaction         19.434644 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12362E-01    rms(broyden)= 0.12362E-01
  rms(prec ) = 0.15080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6481
 18.0158  5.7703  1.8307  3.1803  1.7620  1.7620  2.5575  2.5575  2.0702  2.0702
  2.1763  1.6243  1.6243  1.5230  1.5230  1.2284  1.2284  1.3428  0.6932  0.6932
  0.0822  0.0822  0.0000  0.0051  0.3692  0.3692  0.7026  0.7026  0.8518  0.8518
  0.8536  0.8536  0.8768  0.8768  0.5750  0.5750  0.4218  0.5537  0.5537  0.5352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40466010
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.82317179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17848402
  PAW double counting   =     10798.53762546   -10823.42343253
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.63957639
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790200 eV

  energy without entropy =     -236.46790200  energy(sigma->0) =     -236.46790200


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4077: real time      0.4115
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.2108: real time      8.2768
 BZINTS: Fermi energy:   -4.447261;  120.000000 electrons
         Band energy:-0.145164E+04;  BLOECHL correction:   -0.008007
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      0.8096: real time      0.8159
    MIXING:  cpu time      0.0373: real time      0.0376
    --------------------------------------------
      LOOP:  cpu time      9.4768: real time      9.5533

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.3248690E-05  (-0.3326422E-09)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996728 electrons x Angstroem
 Tr[quadrupol]      -568.584118

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072965 eV
 added-field ion interaction         19.434579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12397E-01    rms(broyden)= 0.12397E-01
  rms(prec ) = 0.15134E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7314
 19.9193  6.7353  1.8829  3.3143  1.7599  1.7599  2.5137  2.5137  2.2215  2.2215
  2.1365  1.6583  1.6583  1.6459  1.6459  1.0541  1.0541  0.4668  0.4668  0.0456
  0.0456  0.0000  0.0153  1.3278  1.1270  1.1270  1.1923  0.5574  0.5574  0.7173
  0.7173  0.8211  0.8211  0.8509  0.8509  0.7138  0.7007  0.5424  0.5424  0.5632
  0.5205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40459527
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.82098135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17848231
  PAW double counting   =     10798.53716334   -10823.42296988
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.64169757
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46789875 eV

  energy without entropy =     -236.46789875  energy(sigma->0) =     -236.46789875


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      0.4085: real time      0.4118
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      7.7565: real time      7.8223
 BZINTS: Fermi energy:   -4.447273;  120.000000 electrons
         Band energy:-0.145164E+04;  BLOECHL correction:   -0.008009
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.8090: real time      0.8162
    MIXING:  cpu time      0.0386: real time      0.0388
    --------------------------------------------
      LOOP:  cpu time      9.0242: real time      9.1008

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1466931E-05  (-0.2819174E-10)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996739 electrons x Angstroem
 Tr[quadrupol]      -568.583959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072966 eV
 added-field ion interaction         19.434779 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12379E-01    rms(broyden)= 0.12379E-01
  rms(prec ) = 0.15108E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7922
 20.3786  6.7649  4.4681  3.3083  2.6397  2.6397  2.2962  2.2962  1.6141  1.6141
  1.7279  1.7279  2.0539  1.5659  1.5659  1.6065  0.8182  0.8182  0.0832  0.9288
  0.9288  0.0000  0.0004  1.2033  1.0762  1.0762  0.1327  0.6457  0.6457  0.6784
  0.6784  0.8228  0.8228  0.8598  0.8598  0.5508  0.5508  0.5780  0.5780  0.4952
  0.5307  0.6428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40479347
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.81997906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17848165
  PAW double counting   =     10798.53714654   -10823.42295213
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.64289983
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790022 eV

  energy without entropy =     -236.46790022  energy(sigma->0) =     -236.46790022


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      0.4093: real time      0.4120
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      8.2031: real time      8.2719
 BZINTS: Fermi energy:   -4.447289;  120.000000 electrons
         Band energy:-0.145164E+04;  BLOECHL correction:   -0.008011
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.8088: real time      0.8140
    MIXING:  cpu time      0.0397: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time      9.4724: real time      9.5494

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1890392E-05  ( 0.2024068E-09)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996743 electrons x Angstroem
 Tr[quadrupol]      -568.583690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072967 eV
 added-field ion interaction         19.434871 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12357E-01    rms(broyden)= 0.12357E-01
  rms(prec ) = 0.15075E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7715
 20.7335  6.8088  4.0708  3.6190  1.6470  1.6470  2.5640  2.5640  2.2867  2.2867
  1.7518  1.7518  2.0661  1.6036  1.6036  0.3183  1.6182  0.3525  0.3525  0.9141
  0.9141  0.0003  0.0001  0.5621  0.5621  0.1326  1.0413  1.0413  1.2347  0.8526
  0.8526  0.8085  0.8085  0.8293  0.8293  0.8539  0.8539  0.5163  0.5163  0.6007
  0.6007  0.6599  0.5416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40488488
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.81836052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17848365
  PAW double counting   =     10798.53722983   -10823.42303381
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.64461528
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790211 eV

  energy without entropy =     -236.46790211  energy(sigma->0) =     -236.46790211


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4077: real time      0.4116
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      7.5294: real time      7.5933
 BZINTS: Fermi energy:   -4.447364;  120.000000 electrons
         Band energy:-0.145165E+04;  BLOECHL correction:   -0.008022
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      0.8059: real time      0.8117
    MIXING:  cpu time      0.0409: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time      8.7951: real time      8.8691

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.9640842E-05  ( 0.4078836E-08)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5073034 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996747 electrons x Angstroem
 Tr[quadrupol]      -568.582193

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072968 eV
 added-field ion interaction         19.434942 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12250E-01    rms(broyden)= 0.12250E-01
  rms(prec ) = 0.14917E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7545
 20.9784  7.0267  3.5433  3.7174  2.5574  2.5574  2.3422  2.3422  0.9880  1.5569
  1.5569  1.8389  1.8389  2.0633  1.5561  1.5561  1.5910  0.8880  0.8880  1.0402
  1.0402  0.3319  0.3319  0.6243  0.6243  0.0001  0.0004  0.1033  1.1509  0.9414
  0.9414  0.7841  0.7841  0.3331  0.8200  0.8200  0.8533  0.8533  0.5089  0.5089
  0.6051  0.6051  0.6575  0.5490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40495525
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.80887691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17849189
  PAW double counting   =     10798.53806359   -10823.42386051
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.65419420
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46791175 eV

  energy without entropy =     -236.46791175  energy(sigma->0) =     -236.46791175


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      0.4074: real time      0.4112
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      7.6813: real time      7.7474
 BZINTS: Fermi energy:   -4.447478;  120.000000 electrons
         Band energy:-0.145167E+04;  BLOECHL correction:   -0.008019
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.8060: real time      0.8151
    MIXING:  cpu time      0.0419: real time      0.0422
    --------------------------------------------
      LOOP:  cpu time      8.9477: real time      9.0272

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3185560E-06  (-0.4281216E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5158814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996754 electrons x Angstroem
 Tr[quadrupol]      -568.580224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072969 eV
 added-field ion interaction         19.435079 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43553E-01    rms(broyden)= 0.43552E-01
  rms(prec ) = 0.57087E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8795
 21.2246  7.5136  5.5878  3.6108  2.4979  2.4979  2.3927  2.1841  2.1841  1.7159
  1.7159  0.8785  0.8785  1.4621  1.4621  1.6664  1.6664  0.3529  1.0934  1.0934
  0.9516  0.9516  0.0000  0.0021  0.2525  0.2525  1.0578  0.2266  0.4976  0.4976
  0.7305  0.7305  0.7926  0.7536  0.7536  0.7094  0.7094  0.5598  0.5598  0.5114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40509168
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.79536644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17849243
  PAW double counting   =     10798.53878161   -10823.42456782
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.66785266
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46791207 eV

  energy without entropy =     -236.46791207  energy(sigma->0) =     -236.46791207


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      0.4100: real time      0.4135
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      9.0312: real time      9.1058
 BZINTS: Fermi energy:   -4.446778;  120.000000 electrons
         Band energy:-0.145161E+04;  BLOECHL correction:   -0.007875
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      0.7971: real time      0.8036
    MIXING:  cpu time      0.0377: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time     10.2875: real time     10.3724

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1234221E-03  (-0.8932681E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5070855 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996586 electrons x Angstroem
 Tr[quadrupol]      -568.589901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072944 eV
 added-field ion interaction         19.431812 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13644E-01    rms(broyden)= 0.13642E-01
  rms(prec ) = 0.16833E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8829
 21.3948  7.7379  5.9815  3.5236  2.5456  2.5456  2.3893  2.2007  2.2007  0.7697
  1.7317  1.7317  0.9551  0.9551  1.5221  1.5221  1.6556  1.6556  1.1052  1.1052
  0.9765  0.9765  1.0210  0.0119  0.0036  0.0000  0.3538  0.3538  0.7026  0.7026
  0.5325  0.5325  0.7794  0.7794  0.4124  0.6713  0.6713  0.5615  0.5615  0.5793
  0.7847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40184942
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.85264396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17866816
  PAW double counting   =     10798.54364521   -10823.42948730
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.60732931
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46778865 eV

  energy without entropy =     -236.46778865  energy(sigma->0) =     -236.46778865


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4082: real time      0.4109
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.5752: real time      8.6466
 BZINTS: Fermi energy:   -4.447448;  120.000000 electrons
         Band energy:-0.145167E+04;  BLOECHL correction:   -0.007979
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      0.8130: real time      0.8187
    MIXING:  cpu time      0.0391: real time      0.0394
    --------------------------------------------
      LOOP:  cpu time      9.8474: real time      9.9274

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.8971202E-04  (-0.1298447E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072420 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996770 electrons x Angstroem
 Tr[quadrupol]      -568.579035

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072971 eV
 added-field ion interaction         19.435399 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12567E-01    rms(broyden)= 0.12567E-01
  rms(prec ) = 0.15330E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9084
 21.0724  8.4100  6.6765  3.9611  2.4891  2.4891  0.9969  2.3855  1.9209  1.9209
  2.0841  2.0841  1.8531  1.3897  1.3897  0.8066  0.8066  1.1004  1.1004  1.1111
  1.1111  0.9992  0.9992  0.0000  0.0005  0.2177  0.2177  1.0389  0.9763  0.9763
  0.6383  0.6383  0.3902  0.6310  0.6310  0.7791  0.7791  0.6981  0.6981  0.5536
  0.5536  0.5786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40540952
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.79387240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17857322
  PAW double counting   =     10798.54508370   -10823.43086941
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.66971212
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46787836 eV

  energy without entropy =     -236.46787836  energy(sigma->0) =     -236.46787836


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4079: real time      0.4104
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      8.4184: real time      8.4905
 BZINTS: Fermi energy:   -4.447471;  120.000000 electrons
         Band energy:-0.145167E+04;  BLOECHL correction:   -0.007993
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      0.8088: real time      0.8140
    MIXING:  cpu time      0.0400: real time      0.0402
    --------------------------------------------
      LOOP:  cpu time      9.6865: real time      9.7667

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1121479E-04  (-0.1954577E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996816 electrons x Angstroem
 Tr[quadrupol]      -568.579309

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072978 eV
 added-field ion interaction         19.436282 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12440E-01    rms(broyden)= 0.12440E-01
  rms(prec ) = 0.15153E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9265
 20.9229  9.8160  6.6700  3.9645  2.5323  2.5323  2.4823  2.4823  2.4014  0.7874
  1.9762  1.9762  1.8629  1.5280  1.5280  0.7542  0.7542  1.2012  1.2012  0.0001
  0.0000  0.2495  0.2495  1.0021  1.0021  1.0666  1.0666  0.6672  0.6672  0.3816
  0.3816  0.9548  0.9548  0.6458  0.6458  0.9066  0.7500  0.7500  0.5579  0.5579
  0.6805  0.6805  0.6459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40628562
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.79643578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17855319
  PAW double counting   =     10798.54071700   -10823.42649850
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.66802024
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46788957 eV

  energy without entropy =     -236.46788957  energy(sigma->0) =     -236.46788957


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4072: real time      0.4106
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      7.4450: real time      7.5100
 BZINTS: Fermi energy:   -4.447729;  120.000000 electrons
         Band energy:-0.145170E+04;  BLOECHL correction:   -0.008004
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8072: real time      0.8147
    MIXING:  cpu time      0.0411: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time      8.7117: real time      8.7878

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1426049E-04  (-0.8032008E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5155789 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996803 electrons x Angstroem
 Tr[quadrupol]      -568.574749

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072976 eV
 added-field ion interaction         19.436039 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39028E-01    rms(broyden)= 0.39026E-01
  rms(prec ) = 0.44351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8678
 20.8880  8.8691  5.4979  4.5677  1.3996  2.5071  2.5071  2.5717  2.5717  2.3377
  1.9500  1.9500  1.9603  1.5415  1.5415  0.6739  0.6739  1.1858  1.1858  0.0000
  0.0003  0.2141  0.2141  0.9786  0.9786  1.0642  1.0642  0.6817  0.6817  0.2694
  0.3783  0.3783  0.6869  0.6869  0.9406  0.9406  0.9204  0.7445  0.7445  0.8300
  0.6879  0.5742  0.5742  0.5665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40604422
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.76655691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17853315
  PAW double counting   =     10798.54159197   -10823.42735460
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.69767080
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790383 eV

  energy without entropy =     -236.46790383  energy(sigma->0) =     -236.46790383


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4074: real time      0.4111
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.0137: real time      9.1089
 BZINTS: Fermi energy:   -4.446831;  120.000000 electrons
         Band energy:-0.145161E+04;  BLOECHL correction:   -0.007930
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      0.8061: real time      0.8115
    MIXING:  cpu time      0.0395: real time      0.0399
    --------------------------------------------
      LOOP:  cpu time     10.2784: real time     10.3833

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.7643874E-04  (-0.8273190E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996795 electrons x Angstroem
 Tr[quadrupol]      -568.590344

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072975 eV
 added-field ion interaction         19.435873 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13018E-01    rms(broyden)= 0.13015E-01
  rms(prec ) = 0.15909E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9527
 19.5547  9.1883  7.2925  3.0984  3.0984  2.6039  2.6039  2.6283  2.1263  2.1263
  1.2893  1.2893  1.9651  1.4578  1.4578  1.3049  1.3049  1.2760  1.0943  1.0943
  0.8818  0.8818  0.0139  0.0139  0.0000  0.6901  0.6901  0.1939  0.4660  0.4660
  0.3529  0.3529  0.5000  0.5000  0.6255  0.6255  0.7571  0.7571  0.7422  0.7422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40587976
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.85508477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17863798
  PAW double counting   =     10798.54637394   -10823.43222433
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.60891911
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46782739 eV

  energy without entropy =     -236.46782739  energy(sigma->0) =     -236.46782739


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4075: real time      0.4103
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.8734: real time      8.9457
 BZINTS: Fermi energy:   -4.447680;  120.000000 electrons
         Band energy:-0.145170E+04;  BLOECHL correction:   -0.008013
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.8099: real time      0.8157
    MIXING:  cpu time      0.0392: real time      0.0394
    --------------------------------------------
      LOOP:  cpu time     10.1414: real time     10.2226

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.8269186E-04  (-0.5064181E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5158702 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996825 electrons x Angstroem
 Tr[quadrupol]      -568.574888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072979 eV
 added-field ion interaction         19.436458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43585E-01    rms(broyden)= 0.43584E-01
  rms(prec ) = 0.57118E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9218
 19.6146  9.0167  6.7764  3.1724  3.1724  2.6804  2.6804  2.7525  0.6935  2.1175
  2.1175  1.0450  1.0450  1.8001  1.6163  1.4560  1.4560  1.3435  1.3435  0.9698
  0.9698  1.0268  1.0268  0.1666  0.1666  0.0033  0.0000  0.7391  0.7391  0.4767
  0.4767  0.8115  0.8115  0.3760  0.4447  0.4447  0.6393  0.6393  0.5999  0.5999
  0.7667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40646001
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.76896666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17853116
  PAW double counting   =     10798.54400860   -10823.42978557
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.69566676
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46791009 eV

  energy without entropy =     -236.46791009  energy(sigma->0) =     -236.46791009


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4104: real time      0.4134
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time      8.5766: real time      8.6503
 BZINTS: Fermi energy:   -4.446861;  120.000000 electrons
         Band energy:-0.145161E+04;  BLOECHL correction:   -0.007864
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      0.8001: real time      0.8064
    MIXING:  cpu time      0.0393: real time      0.0395
    --------------------------------------------
      LOOP:  cpu time      9.8376: real time      9.9209

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.1275844E-03  (-0.1014678E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5070619 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996680 electrons x Angstroem
 Tr[quadrupol]      -568.587109

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072958 eV
 added-field ion interaction         19.433645 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13781E-01    rms(broyden)= 0.13778E-01
  rms(prec ) = 0.17010E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8539
 19.7416  8.0553  5.1872  3.7767  2.6217  2.6217  2.5216  2.5216  1.3121  1.3121
  2.2290  2.2290  0.8965  0.8965  1.4082  1.4082  1.4367  1.4367  1.5895  1.5895
  1.0242  1.0242  0.1827  0.1827  0.0000  0.0031  1.0175  1.0175  0.7178  0.7178
  0.4327  0.4327  0.3501  0.4949  0.4949  0.6485  0.6485  0.7242  0.7242  0.8381
  0.7469  0.6483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40366815
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.85234486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17866108
  PAW double counting   =     10798.54391638   -10823.42975192
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.60944047
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46778250 eV

  energy without entropy =     -236.46778250  energy(sigma->0) =     -236.46778250


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4125
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.6777: real time      8.7480
 BZINTS: Fermi energy:   -4.447532;  120.000000 electrons
         Band energy:-0.145168E+04;  BLOECHL correction:   -0.007961
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.8133: real time      0.8193
    MIXING:  cpu time      0.0403: real time      0.0405
    --------------------------------------------
      LOOP:  cpu time      9.9522: real time     10.0315

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.8130258E-04  (-0.1167966E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072265 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996860 electrons x Angstroem
 Tr[quadrupol]      -568.576446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072984 eV
 added-field ion interaction         19.437150 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12687E-01    rms(broyden)= 0.12687E-01
  rms(prec ) = 0.15472E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8382
 19.2750  8.8340  5.0396  4.1851  2.6324  2.6324  2.5180  2.5180  2.1482  2.1482
  0.8830  0.8830  1.1530  1.1530  1.5792  1.5792  1.3531  1.3531  1.5884  1.5884
  1.0931  1.0931  0.1083  0.1083  0.0000  0.0059  0.9890  0.9890  0.7070  0.7070
  0.2048  0.6993  0.6993  0.5593  0.5593  0.7715  0.7715  0.4868  0.6052  0.6052
  0.8307  0.7563  0.6481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40714661
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.78844211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17858825
  PAW double counting   =     10798.54590820   -10823.43168862
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.67688526
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46786380 eV

  energy without entropy =     -236.46786380  energy(sigma->0) =     -236.46786380


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4120
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      7.9374: real time      8.0000
 BZINTS: Fermi energy:   -4.447727;  120.000000 electrons
         Band energy:-0.145170E+04;  BLOECHL correction:   -0.008014
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      0.8054: real time      0.8113
    MIXING:  cpu time      0.0415: real time      0.0417
    --------------------------------------------
      LOOP:  cpu time      9.2057: real time      9.2771

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4451066E-04  (-0.2415091E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072940 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996833 electrons x Angstroem
 Tr[quadrupol]      -568.573246

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072980 eV
 added-field ion interaction         19.436622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12241E-01    rms(broyden)= 0.12241E-01
  rms(prec ) = 0.14888E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8125
 19.1637  9.7438  4.1065  4.1830  2.7530  2.7530  2.4410  2.4410  1.1163  1.1163
  2.1227  2.1227  1.2502  1.2502  1.6440  1.6440  1.3396  1.3396  1.3662  1.3662
  1.1128  1.1128  0.8492  0.8492  0.1204  0.9596  0.9596  0.0000  0.0099  0.1636
  0.1636  0.3129  0.3129  0.7547  0.7547  0.6024  0.6024  0.8598  0.7678  0.7678
  0.4908  0.5957  0.5957  0.7690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40662301
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.76492371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17855910
  PAW double counting   =     10798.54372137   -10823.42949172
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.69990550
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790831 eV

  energy without entropy =     -236.46790831  energy(sigma->0) =     -236.46790831


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4080: real time      0.4108
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      8.2536: real time      8.3195
 BZINTS: Fermi energy:   -4.447888;  120.000000 electrons
         Band energy:-0.145172E+04;  BLOECHL correction:   -0.007990
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      0.8049: real time      0.8114
    MIXING:  cpu time      0.0395: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time      9.5172: real time      9.5930

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.7397191E-05  (-0.1475146E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5155790 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996847 electrons x Angstroem
 Tr[quadrupol]      -568.570526

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072982 eV
 added-field ion interaction         19.436888 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39071E-01    rms(broyden)= 0.39069E-01
  rms(prec ) = 0.44385E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7453
 17.5159  6.6007  3.2006  3.2006  3.1793  2.1030  2.1030  2.2391  2.2391  2.2762
  2.2762  1.6809  1.6809  1.3446  1.3446  1.6255  0.3496  0.3478  0.3478  1.2323
  1.2323  0.8797  0.8797  0.0000  0.0008  1.1428  0.2166  0.6806  0.6806  0.3775
  0.9102  0.6425  0.6425  0.5275  0.5275  0.6872  0.6872  0.7852  0.7114  0.7114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40688683
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.74448366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17856555
  PAW double counting   =     10798.54477560   -10823.43053423
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.72062014
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790092 eV

  energy without entropy =     -236.46790092  energy(sigma->0) =     -236.46790092


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      0.4076: real time      0.4107
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.0966: real time      9.1748
 BZINTS: Fermi energy:   -4.447316;  120.000000 electrons
         Band energy:-0.145166E+04;  BLOECHL correction:   -0.007961
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      0.8079: real time      0.8139
    MIXING:  cpu time      0.0370: real time      0.0373
    --------------------------------------------
      LOOP:  cpu time     10.3602: real time     10.4477

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.4521629E-04  (-0.4600907E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072327 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996902 electrons x Angstroem
 Tr[quadrupol]      -568.579981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072990 eV
 added-field ion interaction         19.437971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12706E-01    rms(broyden)= 0.12703E-01
  rms(prec ) = 0.15473E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7272
 17.9483  6.0555  4.3497  4.3497  3.4640  2.3096  2.3096  1.9182  1.9182  0.9843
  2.1715  2.1715  1.3514  1.3514  1.1912  1.1912  1.6121  0.4965  1.3146  1.1493
  1.1493  0.1697  0.2849  0.2849  0.0004  0.0005  0.7276  0.7276  0.1703  0.2567
  0.5627  0.5627  0.9151  0.7356  0.7356  0.5024  0.6216  0.6216  0.7132  0.7132
  0.7540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40796171
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.80930600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17861161
  PAW double counting   =     10798.54719940   -10823.43300679
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.65682475
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46785570 eV

  energy without entropy =     -236.46785570  energy(sigma->0) =     -236.46785570


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4081: real time      0.4105
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      8.4192: real time      8.4880
 BZINTS: Fermi energy:   -4.447638;  120.000000 electrons
         Band energy:-0.145169E+04;  BLOECHL correction:   -0.007990
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.8056: real time      0.8138
    MIXING:  cpu time      0.0402: real time      0.0405
    --------------------------------------------
      LOOP:  cpu time      9.6839: real time      9.7637

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.3250713E-04  (-0.2796744E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072552 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996857 electrons x Angstroem
 Tr[quadrupol]      -568.573905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072984 eV
 added-field ion interaction         19.437084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12470E-01    rms(broyden)= 0.12470E-01
  rms(prec ) = 0.15197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8078
 18.0143  6.0577  4.9965  4.9965  3.9708  3.1455  2.3483  2.3483  1.6876  1.6876
  2.1083  2.1083  0.7182  1.5030  1.5030  1.1145  1.1145  1.5576  0.4089  0.4089
  1.2613  1.0964  1.0964  0.0000  0.0006  0.5081  0.5081  0.1959  0.6737  0.6737
  0.8553  0.8553  0.5606  0.5606  0.9222  0.6132  0.6132  0.7126  0.7126  0.6847
  0.4974  0.5271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40708157
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.77161162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17856631
  PAW double counting   =     10798.54598315   -10823.43176869
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.69364806
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46788821 eV

  energy without entropy =     -236.46788821  energy(sigma->0) =     -236.46788821


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4110: real time      0.4147
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      7.9718: real time      8.0422
 BZINTS: Fermi energy:   -4.447759;  120.000000 electrons
         Band energy:-0.145171E+04;  BLOECHL correction:   -0.008004
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      0.8047: real time      0.8106
    MIXING:  cpu time      0.0425: real time      0.0428
    --------------------------------------------
      LOOP:  cpu time      9.2417: real time      9.3220

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1098496E-04  (-0.1312904E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072737 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996834 electrons x Angstroem
 Tr[quadrupol]      -568.571650

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072980 eV
 added-field ion interaction         19.436640 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12343E-01    rms(broyden)= 0.12343E-01
  rms(prec ) = 0.15031E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8036
 17.9176  6.0750  4.9994  4.9994  3.9679  3.1609  2.8296  2.8296  0.7687  2.0933
  2.0933  1.5336  1.5336  0.9565  0.9565  1.3703  1.3703  0.3902  0.3902  1.3617
  1.3617  1.1765  1.1765  0.0000  0.0007  0.7616  0.7616  0.1969  0.8224  0.8224
  0.9438  0.9438  0.9679  0.5561  0.5561  0.7149  0.7149  0.6755  0.6203  0.6203
  0.5294  0.5294  0.5064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40664124
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.75515775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17856618
  PAW double counting   =     10798.54521111   -10823.43099048
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.70967863
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46789919 eV

  energy without entropy =     -236.46789919  energy(sigma->0) =     -236.46789919


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4082: real time      0.4116
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time      7.8279: real time      7.8908
 BZINTS: Fermi energy:   -4.448127;  120.000000 electrons
         Band energy:-0.145175E+04;  BLOECHL correction:   -0.007957
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      0.8085: real time      0.8153
    MIXING:  cpu time      0.0412: real time      0.0415
    --------------------------------------------
      LOOP:  cpu time      9.0971: real time      9.1704

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.1404182E-04  (-0.3106598E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5155856 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996843 electrons x Angstroem
 Tr[quadrupol]      -568.565662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072982 eV
 added-field ion interaction         19.436807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39202E-01    rms(broyden)= 0.39200E-01
  rms(prec ) = 0.44514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7985
 18.0922  5.9954  4.9567  4.9567  3.8808  3.3003  2.8369  2.8369  1.6480  1.6480
  2.1588  2.1588  0.5849  0.5849  1.1479  1.1479  1.5248  1.5248  1.3207  1.3207
  0.2138  1.3824  1.3824  0.0000  0.0010  1.0238  1.0238  0.1455  0.6808  0.6808
  0.9645  0.5479  0.5479  0.7133  0.7133  0.4341  0.4341  0.7026  0.7026  0.7437
  0.7044  0.7044  0.5097  0.5495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40680631
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.71214222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17854985
  PAW double counting   =     10798.54423542   -10823.42998936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.75285428
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46788515 eV

  energy without entropy =     -236.46788515  energy(sigma->0) =     -236.46788515


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      0.4111: real time      0.4153
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      9.1899: real time      9.2671
 BZINTS: Fermi energy:   -4.447642;  120.000000 electrons
         Band energy:-0.145169E+04;  BLOECHL correction:   -0.007995
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      0.8074: real time      0.8141
    MIXING:  cpu time      0.0399: real time      0.0407
    --------------------------------------------
      LOOP:  cpu time     10.4610: real time     10.5499

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.7924064E-07  (-0.1991376E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072732 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997026 electrons x Angstroem
 Tr[quadrupol]      -568.573713

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073008 eV
 added-field ion interaction         19.440376 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12397E-01    rms(broyden)= 0.12394E-01
  rms(prec ) = 0.15052E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9495
 17.7484  7.9313  8.2391  4.3298  4.3298  3.1796  3.1796  1.8008  1.8008  2.1594
  1.9811  1.9811  0.8282  0.8282  1.3474  1.3474  1.0932  1.0932  0.0242  0.0242
  0.0000  0.2492  0.2492  0.1273  0.9146  0.9146  0.7083  0.7083  1.0452  1.0452
  0.4944  0.4944  0.7399  0.7399  0.8751  0.8016  0.8016  0.5836  0.5836  0.6565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.41034870
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.78158992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17855256
  PAW double counting   =     10798.54487951   -10823.43066009
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.68692512
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46788523 eV

  energy without entropy =     -236.46788523  energy(sigma->0) =     -236.46788523


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4098: real time      0.4126
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      8.6440: real time      8.7168
 BZINTS: Fermi energy:   -4.448081;  120.000000 electrons
         Band energy:-0.145175E+04;  BLOECHL correction:   -0.007988
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      0.8090: real time      0.8149
    MIXING:  cpu time      0.0366: real time      0.0368
    --------------------------------------------
      LOOP:  cpu time      9.9113: real time      9.9929

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1761698E-04  (-0.1740538E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5155802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996834 electrons x Angstroem
 Tr[quadrupol]      -568.565076

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072980 eV
 added-field ion interaction         19.436648 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39099E-01    rms(broyden)= 0.39097E-01
  rms(prec ) = 0.44410E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9458
 17.7053  8.4556  7.9164  4.2682  4.2682  4.1440  1.6647  1.6647  2.2446  2.2446
  1.9919  1.9919  0.8921  0.8921  1.3288  1.3288  0.9125  0.9125  1.3049  1.3049
  0.1465  0.0000  0.0021  0.0457  0.6416  0.6416  1.0025  1.0025  0.7332  0.7332
  0.9380  0.7891  0.7891  0.4117  0.5656  0.5656  0.8011  0.5781  0.5781  0.7226
  0.6547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40664924
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.71457712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17853774
  PAW double counting   =     10798.54553901   -10823.43130420
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.75025664
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790285 eV

  energy without entropy =     -236.46790285  energy(sigma->0) =     -236.46790285


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4081: real time      0.4112
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.7294: real time      8.8027
 BZINTS: Fermi energy:   -4.447659;  120.000000 electrons
         Band energy:-0.145170E+04;  BLOECHL correction:   -0.007977
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.8033: real time      0.8106
    MIXING:  cpu time      0.0377: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time      9.9900: real time     10.0741

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.3415759E-04  (-0.2935212E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072447 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996927 electrons x Angstroem
 Tr[quadrupol]      -568.572092

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072994 eV
 added-field ion interaction         19.438449 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12572E-01    rms(broyden)= 0.12568E-01
  rms(prec ) = 0.15311E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9447
 17.9682  8.5218  5.6284  5.6284  4.3266  4.3266  2.3886  2.3886  1.3378  1.3378
  1.5859  1.5859  1.8025  1.8025  1.4352  1.4352  0.9285  0.9285  1.6374  1.1956
  1.1956  0.1063  1.2174  0.0481  0.0000  0.0021  0.9250  0.9250  0.6640  0.6640
  0.5569  0.5569  0.4656  0.4656  0.7947  0.7947  0.7244  0.7244  0.7854  0.6311
  0.6311  0.6080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40843664
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.76664708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17857449
  PAW double counting   =     10798.54796050   -10823.43375712
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.69994526
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46786869 eV

  energy without entropy =     -236.46786869  energy(sigma->0) =     -236.46786869


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4086: real time      0.4113
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.7131: real time      8.7822
 BZINTS: Fermi energy:   -4.448163;  120.000000 electrons
         Band energy:-0.145176E+04;  BLOECHL correction:   -0.007979
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8083: real time      0.8148
    MIXING:  cpu time      0.0433: real time      0.0435
    --------------------------------------------
      LOOP:  cpu time      9.9847: real time     10.0632

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.2875964E-04  (-0.2083406E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5155817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996884 electrons x Angstroem
 Tr[quadrupol]      -568.563382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072988 eV
 added-field ion interaction         19.437612 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39123E-01    rms(broyden)= 0.39122E-01
  rms(prec ) = 0.44436E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9499
 17.9807  9.3135  4.7708  4.7708  4.5319  4.1244  4.1244  1.9376  1.9376  2.0566
  2.0566  2.0837  1.2965  1.2965  1.4477  1.4477  0.9465  0.9465  1.4902  0.1151
  1.2147  1.2147  0.0000  0.0015  0.0570  0.9537  0.9537  0.5606  0.5606  0.6507
  0.6507  1.0515  0.4418  0.4418  0.7608  0.7608  0.8802  0.8802  0.8354  0.4840
  0.5804  0.5804  0.6567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40760573
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.70577985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17854111
  PAW double counting   =     10798.54628273   -10823.43204646
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.76000985
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46789745 eV

  energy without entropy =     -236.46789745  energy(sigma->0) =     -236.46789745


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4136: real time      0.4171
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.7245: real time      8.8017
 BZINTS: Fermi energy:   -4.447791;  120.000000 electrons
         Band energy:-0.145171E+04;  BLOECHL correction:   -0.007991
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.8078: real time      0.8150
    MIXING:  cpu time      0.0443: real time      0.0445
    --------------------------------------------
      LOOP:  cpu time     10.0016: real time     10.0899

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.1665059E-04  (-0.2011885E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072648 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996965 electrons x Angstroem
 Tr[quadrupol]      -568.569281

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073000 eV
 added-field ion interaction         19.439202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12443E-01    rms(broyden)= 0.12439E-01
  rms(prec ) = 0.15132E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9561
 17.9617  9.3230  6.1396  6.1396  3.7102  3.4146  3.4146  2.8463  2.8463  0.8125
  2.1686  1.9185  1.9185  1.5037  1.5037  0.8643  0.8643  1.0340  1.0340  1.4909
  1.1631  1.1631  0.0087  0.0000  0.0233  0.5785  0.5785  0.1746  0.9534  0.9534
  0.6408  0.6408  0.4494  0.4494  0.9258  0.9258  0.7495  0.7495  0.9054  0.8315
  0.4963  0.5489  0.5933  0.6574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40918416
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.75287763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17856359
  PAW double counting   =     10798.54785434   -10823.43364240
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.71447198
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46788080 eV

  energy without entropy =     -236.46788080  energy(sigma->0) =     -236.46788080


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4094: real time      0.4123
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      8.7227: real time      8.7929
 BZINTS: Fermi energy:   -4.448174;  120.000000 electrons
         Band energy:-0.145176E+04;  BLOECHL correction:   -0.007991
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.8067: real time      0.8133
    MIXING:  cpu time      0.0419: real time      0.0422
    --------------------------------------------
      LOOP:  cpu time      9.9921: real time     10.0722

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.2281853E-04  (-0.1571928E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5155804 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996892 electrons x Angstroem
 Tr[quadrupol]      -568.562432

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072989 eV
 added-field ion interaction         19.437776 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39083E-01    rms(broyden)= 0.39082E-01
  rms(prec ) = 0.44396E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9873
 16.5913  8.5858  7.3003  7.3003  3.0236  3.0236  3.0614  2.3677  2.3677  2.0495
  2.0495  1.8273  1.2137  1.2137  0.9397  0.9397  0.3598  0.5681  0.5681  1.2872
  0.9860  0.9860  1.0147  1.0147  0.0000  0.0029  0.7768  0.7768  0.9437  0.7570
  0.7570  0.2055  0.3826  0.3826  0.5524  0.5524  0.6832  0.6832  0.7604  0.6341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40776802
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.70306616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17854397
  PAW double counting   =     10798.54688144   -10823.43264693
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.76289309
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790362 eV

  energy without entropy =     -236.46790362  energy(sigma->0) =     -236.46790362


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4155: real time      0.4191
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time      8.6559: real time      8.7327
 BZINTS: Fermi energy:   -4.447914;  120.000000 electrons
         Band energy:-0.145173E+04;  BLOECHL correction:   -0.007989
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      0.8080: real time      0.8147
    MIXING:  cpu time      0.0377: real time      0.0379
    --------------------------------------------
      LOOP:  cpu time      9.9294: real time     10.0167

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.2431411E-04  (-0.1519386E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5072516 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996940 electrons x Angstroem
 Tr[quadrupol]      -568.566047

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072996 eV
 added-field ion interaction         19.438713 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12506E-01    rms(broyden)= 0.12503E-01
  rms(prec ) = 0.15385E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9966
 16.1716 10.4996  8.1344  6.0865  3.0721  3.0721  3.0624  2.7037  2.7037  2.0796
  2.0796  1.6977  0.5226  0.5226  1.0078  1.0078  1.1598  1.1598  1.0723  1.0723
  1.2352  0.3566  0.3566  0.0000  0.0006  0.1615  0.9594  0.9594  0.5803  0.5803
  0.7960  0.7960  0.8756  0.7509  0.7509  0.5498  0.5498  0.6414  0.6414  0.7931
  0.6386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40869846
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.73377143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17857427
  PAW double counting   =     10798.54964284   -10823.43542420
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.73310838
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46787930 eV

  energy without entropy =     -236.46787930  energy(sigma->0) =     -236.46787930


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4089: real time      0.4130
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      8.6436: real time      8.7189
 BZINTS: Fermi energy:   -4.448286;  120.000000 electrons
         Band energy:-0.145178E+04;  BLOECHL correction:   -0.007974
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8078: real time      0.8142
    MIXING:  cpu time      0.0393: real time      0.0396
    --------------------------------------------
      LOOP:  cpu time      9.9111: real time      9.9972

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1702128E-04  (-0.2347716E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5155828 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996916 electrons x Angstroem
 Tr[quadrupol]      -568.559975

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072992 eV
 added-field ion interaction         19.438233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39135E-01    rms(broyden)= 0.39134E-01
  rms(prec ) = 0.44450E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9951
 16.2153 10.6396  7.6980  5.8026  3.2795  3.2795  3.6621  2.6971  2.6971  2.1481
  2.1481  0.9288  1.3302  1.3302  1.0215  1.0215  1.4541  1.3516  1.0613  1.0613
  0.5348  0.5348  0.0000  0.0079  0.0360  0.9687  0.9687  0.9538  0.9538  0.2160
  0.5502  0.5502  0.8079  0.8079  0.7601  0.7601  0.4435  0.4435  0.6423  0.6423
  0.7438  0.6387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40822184
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.68912983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17855152
  PAW double counting   =     10798.54797530   -10823.43373454
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.77728976
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46789632 eV

  energy without entropy =     -236.46789632  energy(sigma->0) =     -236.46789632


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4080: real time      0.4116
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      8.7425: real time      8.8154
 BZINTS: Fermi energy:   -4.448189;  120.000000 electrons
         Band energy:-0.145176E+04;  BLOECHL correction:   -0.007996
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      0.8042: real time      0.8110
    MIXING:  cpu time      0.0397: real time      0.0399
    --------------------------------------------
      LOOP:  cpu time     10.0055: real time     10.0891

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.5866324E-05  (-0.2964277E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5155762 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997025 electrons x Angstroem
 Tr[quadrupol]      -568.560711

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073008 eV
 added-field ion interaction         19.440362 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39050E-01    rms(broyden)= 0.39050E-01
  rms(prec ) = 0.44372E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9608
 16.7303 10.8225  5.4069  5.8418  3.9298  3.9298  3.6870  2.6257  2.6257  0.9536
  2.1519  2.1519  1.3633  1.3633  1.0394  1.0394  1.3994  1.3994  1.3696  0.1061
  0.5028  0.5028  1.0382  1.0382  0.0000  0.0029  0.1367  1.0480  0.9571  0.9571
  0.5813  0.5813  0.3004  0.7436  0.7436  0.8219  0.8219  0.5151  0.5151  0.7597
  0.5886  0.5886  0.6319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.41033512
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.70517104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17855144
  PAW double counting   =     10798.54918276   -10823.43493865
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.76337095
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46790219 eV

  energy without entropy =     -236.46790219  energy(sigma->0) =     -236.46790219


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      0.4082: real time      0.4127
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      7.9681: real time      8.0336
 BZINTS: Fermi energy:   -4.448143;  120.000000 electrons
         Band energy:-0.145176E+04;  BLOECHL correction:   -0.008000
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      0.8091: real time      0.8151
    MIXING:  cpu time      0.0411: real time      0.0420
    --------------------------------------------
      LOOP:  cpu time      9.2383: real time      9.3151

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.2917310E-05  (-0.2297912E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5069955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997010 electrons x Angstroem
 Tr[quadrupol]      -568.561188

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073006 eV
 added-field ion interaction         19.440072 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32030E-01    rms(broyden)= 0.32028E-01
  rms(prec ) = 0.40554E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9257
 16.7309 10.8475  5.4182  5.6638  3.9190  3.9190  3.8829  2.5299  2.5299  2.2695
  2.2695  0.9737  1.3651  1.3651  1.0534  1.0534  1.4533  1.4064  1.4064  1.0618
  1.0618  0.1822  0.5266  0.5266  0.9960  0.9960  1.0289  0.0000  0.0023  0.1237
  0.1237  0.6069  0.6069  0.7569  0.7569  0.8073  0.8073  0.2064  0.7609  0.5502
  0.5502  0.4856  0.4856  0.6620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.41004690
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.70907964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17855294
  PAW double counting   =     10798.54956928   -10823.43532967
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.75916822
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46789927 eV

  energy without entropy =     -236.46789927  energy(sigma->0) =     -236.46789927


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4143: real time      0.4172
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.8687: real time      9.9539
 BZINTS: Fermi energy:   -4.450405;  120.000000 electrons
         Band energy:-0.145201E+04;  BLOECHL correction:   -0.007646
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.7989: real time      0.8062
    MIXING:  cpu time      0.0432: real time      0.0435
    --------------------------------------------
      LOOP:  cpu time     11.1366: real time     11.2324

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.7719987E-04  (-0.1829485E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5156454 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996989 electrons x Angstroem
 Tr[quadrupol]      -568.526374

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073003 eV
 added-field ion interaction         19.439654 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40767E-01    rms(broyden)= 0.40766E-01
  rms(prec ) = 0.46099E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7665
 15.3406  5.7696  5.7696  4.9392  4.9392  4.2530  1.4040  1.9736  1.9736  2.0284
  1.6497  1.6497  0.5763  0.5763  1.1808  1.1808  0.9433  0.9433  0.5161  0.5161
  0.0820  1.2718  1.0557  1.0557  1.0714  1.0714  0.0000  0.0004  0.6917  0.6917
  0.2867  0.5421  0.5421  0.4738  0.4738  0.7037  0.7037  0.6114  0.6114  0.5981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40963190
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.46234990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17846158
  PAW double counting   =     10798.54838367   -10823.43399719
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1452.00546127
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46782207 eV

  energy without entropy =     -236.46782207  energy(sigma->0) =     -236.46782207


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4152: real time      0.4180
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     10.3174: real time     10.4039
 BZINTS: Fermi energy:   -4.452963;  120.000000 electrons
         Band energy:-0.145225E+04;  BLOECHL correction:   -0.007342
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.8042: real time      0.8099
    MIXING:  cpu time      0.0378: real time      0.0381
    --------------------------------------------
      LOOP:  cpu time     11.5860: real time     11.6813

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.2931477E-04  (-0.3098708E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5156868 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998069 electrons x Angstroem
 Tr[quadrupol]      -568.471742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073161 eV
 added-field ion interaction         19.460723 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42069E-01    rms(broyden)= 0.42069E-01
  rms(prec ) = 0.47462E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7901
 15.4051  8.9883  5.5022  5.5022  4.4982  1.5739  1.5739  2.8402  2.2342  1.7172
  1.7172  1.7741  1.7741  1.2784  1.2784  0.5313  0.5313  0.2055  1.2701  1.0692
  1.0692  1.1004  1.1004  0.8047  0.8047  0.5965  0.5965  0.0189  0.0000  0.0047
  0.1063  0.5446  0.5446  0.7405  0.7405  0.3522  0.6618  0.6618  0.5388  0.5388
  0.6015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.43054319
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.23846340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17809409
  PAW double counting   =     10798.53673284   -10823.42203096
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1452.25017765
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46779276 eV

  energy without entropy =     -236.46779276  energy(sigma->0) =     -236.46779276


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      0.4138: real time      0.4170
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      9.6172: real time      9.6977
 BZINTS: Fermi energy:   -4.451059;  120.000000 electrons
         Band energy:-0.145200E+04;  BLOECHL correction:   -0.007567
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      0.7976: real time      0.8033
    MIXING:  cpu time      0.0383: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time     10.8788: real time     10.9687

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.3361884E-04  ( 0.2088135E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5156929 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997793 electrons x Angstroem
 Tr[quadrupol]      -568.530317

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073121 eV
 added-field ion interaction         19.455345 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41537E-01    rms(broyden)= 0.41537E-01
  rms(prec ) = 0.46902E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7120
 15.6126  7.7272  4.5006  4.5006  2.9330  3.6232  2.7627  2.7627  1.5288  1.8518
  1.8518  1.5896  1.5896  1.2665  1.2665  1.2773  1.1792  1.1792  1.0793  1.0793
  0.2407  0.5147  0.5147  0.8264  0.8264  0.6283  0.6283  0.0219  0.0001  0.0002
  0.3059  0.3059  0.4319  0.4319  0.7780  0.7780  0.3601  0.6373  0.6373  0.6343
  0.6343  0.6041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.42520531
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.48639828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17828909
  PAW double counting   =     10798.53783956   -10823.42337581
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.99689538
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46782638 eV

  energy without entropy =     -236.46782638  energy(sigma->0) =     -236.46782638


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      0.4136: real time      0.4169
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.7211: real time      8.7948
 BZINTS: Fermi energy:   -4.452068;  120.000000 electrons
         Band energy:-0.145207E+04;  BLOECHL correction:   -0.007455
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.8012: real time      0.8068
    MIXING:  cpu time      0.0447: real time      0.0458
    --------------------------------------------
      LOOP:  cpu time      9.9922: real time     10.0759

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2496341E-04  ( 0.8576613E-08)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5157459 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998125 electrons x Angstroem
 Tr[quadrupol]      -568.524470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073170 eV
 added-field ion interaction         19.461814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42493E-01    rms(broyden)= 0.42493E-01
  rms(prec ) = 0.47882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6867
 15.2837  7.7217  4.3745  4.3745  3.6419  2.3793  2.3793  2.7555  2.7555  1.9842
  1.9842  1.6603  1.6603  1.3270  1.3270  1.2836  1.0968  1.0968  1.1253  1.1253
  0.2011  0.2011  0.5568  0.5568  0.7139  0.7139  0.8029  0.8029  0.0219  0.0000
  0.0012  0.7724  0.7724  0.5720  0.5720  0.6721  0.6721  0.3796  0.3796  0.6069
  0.4941  0.4941  0.2330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.43162563
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.41819522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17825724
  PAW double counting   =     10798.53933539   -10823.42482673
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1452.07155679
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46785134 eV

  energy without entropy =     -236.46785134  energy(sigma->0) =     -236.46785134


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      0.4148: real time      0.4177
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.6182: real time      9.7001
 BZINTS: Fermi energy:   -4.450145;  120.000000 electrons
         Band energy:-0.145199E+04;  BLOECHL correction:   -0.007652
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8013: real time      0.8065
    MIXING:  cpu time      0.0410: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time     10.8867: real time     10.9769

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.5008890E-04  (-0.2039074E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5156238 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997173 electrons x Angstroem
 Tr[quadrupol]      -568.526160

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073030 eV
 added-field ion interaction         19.443258 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40512E-01    rms(broyden)= 0.40512E-01
  rms(prec ) = 0.45862E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6692
 15.2841  7.7726  4.2011  4.2011  3.6954  2.3349  2.3349  2.6739  2.6739  2.1165
  2.1165  1.6087  1.6087  1.3879  1.3879  0.7790  0.7790  0.3999  0.3999  1.1811
  1.1811  1.2786  1.1494  1.1494  0.1104  0.5690  0.5690  0.7959  0.7959  0.0000
  0.0030  0.0288  0.2004  0.6889  0.6889  0.3950  0.3950  0.7816  0.7816  0.6532
  0.6532  0.5171  0.5171  0.6053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.41320876
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.48424797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17855751
  PAW double counting   =     10798.55325245   -10823.43884273
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.98723841
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46780125 eV

  energy without entropy =     -236.46780125  energy(sigma->0) =     -236.46780125


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      0.4160: real time      0.4194
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      8.8781: real time      8.9506
 BZINTS: Fermi energy:   -4.449859;  120.000000 electrons
         Band energy:-0.145199E+04;  BLOECHL correction:   -0.007735
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      0.8099: real time      0.8176
    MIXING:  cpu time      0.0415: real time      0.0417
    --------------------------------------------
      LOOP:  cpu time     10.1572: real time     10.2411

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.5039869E-04  (-0.6842538E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5155877 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997152 electrons x Angstroem
 Tr[quadrupol]      -568.525287

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073027 eV
 added-field ion interaction         19.442847 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40235E-01    rms(broyden)= 0.40235E-01
  rms(prec ) = 0.45569E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7327
 10.4831 10.4831  4.8409  4.8409  4.1130  3.1383  3.1383  2.2354  2.2354  2.0283
  2.0283  1.2673  1.2673  1.3149  1.3149  0.2693  0.6218  0.6218  0.7963  0.7963
  1.0502  1.0502  0.9115  0.9115  0.4590  0.4590  0.0001  0.0000  0.9078  0.9078
  0.6758  0.6758  0.1146  0.1821  0.6357  0.6357  0.6003  0.6003  0.3476  0.3476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.41280149
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.48538376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17859388
  PAW double counting   =     10798.55600286   -10823.44161660
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.98575865
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46785165 eV

  energy without entropy =     -236.46785165  energy(sigma->0) =     -236.46785165


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      0.4165: real time      0.4207
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.2672: real time      8.3473
 BZINTS: Fermi energy:   -4.449823;  120.000000 electrons
         Band energy:-0.145200E+04;  BLOECHL correction:   -0.007822
       DOS:  cpu time      0.0085: real time      0.0088
    CHARGE:  cpu time      0.8034: real time      0.8103
    MIXING:  cpu time      0.0378: real time      0.0381
    --------------------------------------------
      LOOP:  cpu time      9.5361: real time      9.6279

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.7892889E-04  (-0.3574956E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5068478 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996956 electrons x Angstroem
 Tr[quadrupol]      -568.519989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072998 eV
 added-field ion interaction         19.439017 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32803E-01    rms(broyden)= 0.32801E-01
  rms(prec ) = 0.41493E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7108
 10.3075 10.3075  4.5459  4.5459  5.5762  2.9754  2.9754  2.3032  2.3032  1.9340
  1.9340  1.2592  1.2592  0.8179  0.8179  1.3506  1.3506  0.1679  1.1121  1.1121
  0.4928  0.4928  0.7904  0.7904  0.9279  0.9279  0.0002  0.0000  0.1154  0.8572
  0.8572  0.2088  0.2282  0.4215  0.4215  0.6171  0.6171  0.6441  0.6441  0.5659
  0.5659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40900051
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.46251046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17859612
  PAW double counting   =     10798.55927733   -10823.44489140
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1452.00491181
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46793058 eV

  energy without entropy =     -236.46793058  energy(sigma->0) =     -236.46793058


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time      0.4152: real time      0.4186
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.9770: real time     10.0747
 BZINTS: Fermi energy:   -4.456621;  120.000000 electrons
         Band energy:-0.145258E+04;  BLOECHL correction:   -0.007022
       DOS:  cpu time      0.0089: real time      0.0090
    CHARGE:  cpu time      0.8013: real time      0.8087
    MIXING:  cpu time      0.0385: real time      0.0388
    --------------------------------------------
      LOOP:  cpu time     11.2438: real time     11.3527

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1519513E-03  (-0.1015378E-02)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5160148 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997941 electrons x Angstroem
 Tr[quadrupol]      -568.457401

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073143 eV
 added-field ion interaction         19.458219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53196E-01    rms(broyden)= 0.53195E-01
  rms(prec ) = 0.58028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6888
 10.2976 10.2976  4.6834  4.6834  5.3825  3.1731  3.1731  2.2882  2.2882  1.8191
  1.8191  1.6300  1.6300  1.0389  1.0389  0.8764  0.8764  1.0523  1.0523  1.0729
  1.0729  0.1696  0.4679  0.4679  0.6636  0.6636  0.7951  0.7951  0.0000  0.0000
  0.0141  0.1159  0.1603  0.2594  0.8218  0.8218  0.5537  0.5537  0.6270  0.6270
  0.5532  0.5532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.42805781
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.90192594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17818365
  PAW double counting   =     10798.55254023   -10823.43778950
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1452.58465790
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46808253 eV

  energy without entropy =     -236.46808253  energy(sigma->0) =     -236.46808253


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4238
    SETDIJ:  cpu time      0.0031: real time      0.0032
     EDDAV:  cpu time     10.1161: real time     10.2126
 BZINTS: Fermi energy:   -4.451150;  120.000000 electrons
         Band energy:-0.145262E+04;  BLOECHL correction:   -0.006664
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      0.7980: real time      0.8053
    MIXING:  cpu time      0.0394: real time      0.0397
    --------------------------------------------
      LOOP:  cpu time     11.3854: real time     11.4934

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.3991908E-03  (-0.1704466E-02)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5042641 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994973 electrons x Angstroem
 Tr[quadrupol]      -568.362282

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072708 eV
 added-field ion interaction         19.400361 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44051E-01    rms(broyden)= 0.44049E-01
  rms(prec ) = 0.58691E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6819
 10.0681 10.0681  6.0178  4.6657  4.6657  3.1989  3.1989  2.2587  2.2587  1.8120
  1.8120  1.3521  1.3521  1.7389  1.7389  0.5741  0.5741  0.8940  0.8940  1.0404
  1.0404  1.0440  1.0440  0.6307  0.6307  0.8058  0.8058  0.2948  0.2948  0.8116
  0.8116  0.0332  0.0000  0.0003  0.1305  0.1305  0.6429  0.6429  0.2668  0.4691
  0.4691  0.5937  0.5452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.37063443
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.81016354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17943673
  PAW double counting   =     10798.59024963   -10823.47540647
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1452.62074164
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46848172 eV

  energy without entropy =     -236.46848172  energy(sigma->0) =     -236.46848172


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time      0.4192: real time      0.4228
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     11.1681: real time     11.2752
 BZINTS: Fermi energy:   -4.459120;  120.000000 electrons
         Band energy:-0.145386E+04;  BLOECHL correction:   -0.004329
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      0.8010: real time      0.8073
    MIXING:  cpu time      0.0432: real time      0.0434
    --------------------------------------------
      LOOP:  cpu time     12.4429: real time     12.5601

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.5624636E-03  (-0.2313845E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5047468 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997114 electrons x Angstroem
 Tr[quadrupol]      -568.146423

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073021 eV
 added-field ion interaction         19.442096 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60651E-01    rms(broyden)= 0.60651E-01
  rms(prec ) = 0.71471E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6546
 10.1268 10.1268  8.3221  4.4057  3.2815  3.2815  2.3094  2.3094  1.5941  1.5941
  2.0233  2.0233  1.0321  1.4694  1.4694  1.1141  1.1141  0.9942  0.9942  0.5499
  0.5499  0.6855  0.6855  1.0695  1.0695  1.0739  0.8591  0.8591  0.9023  0.7301
  0.7301  0.4941  0.4941  0.5520  0.5520  0.5514  0.2635  0.2635  0.0305  0.0000
  0.0007  0.0986  0.0986  0.0542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.41205619
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135173.61745676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18048094
  PAW double counting   =     10798.62318892   -10823.50734286
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1453.85635481
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46791926 eV

  energy without entropy =     -236.46791926  energy(sigma->0) =     -236.46791926


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4244
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.9790: real time     10.0638
 BZINTS: Fermi energy:   -4.455091;  120.000000 electrons
         Band energy:-0.145332E+04;  BLOECHL correction:   -0.005572
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.7986: real time      0.8049
    MIXING:  cpu time      0.0405: real time      0.0408
    --------------------------------------------
      LOOP:  cpu time     11.2506: real time     11.3450

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.5840811E-03  (-0.4906439E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5043161 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996305 electrons x Angstroem
 Tr[quadrupol]      -568.257361

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072903 eV
 added-field ion interaction         19.426317 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49837E-01    rms(broyden)= 0.49837E-01
  rms(prec ) = 0.62605E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5093
  8.7170  6.9043  4.8174  4.8174  3.0394  2.6792  2.6792  1.5192  1.6511  1.6511
  1.6783  1.6783  1.7529  1.7529  1.5597  1.5597  1.2022  0.6795  0.6795  0.7657
  0.7657  0.8250  0.8250  0.8622  0.8622  0.5251  0.5251  0.6847  0.0638  0.0638
  0.1429  0.1429  0.4987  0.4987  0.4405  0.4405  0.2102  0.2102  0.0004  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.39639578
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.14242470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18108317
  PAW double counting   =     10798.65616289   -10823.54077670
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1453.31645293
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46850334 eV

  energy without entropy =     -236.46850334  energy(sigma->0) =     -236.46850334


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time      0.4313: real time      0.4350
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     10.2079: real time     10.2932
 BZINTS: Fermi energy:   -4.453234;  120.000000 electrons
         Band energy:-0.145311E+04;  BLOECHL correction:   -0.005860
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      0.8007: real time      0.8067
    MIXING:  cpu time      0.0390: real time      0.0393
    --------------------------------------------
      LOOP:  cpu time     11.4911: real time     11.5866

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.6157854E-04  (-0.2445226E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5041958 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.995151 electrons x Angstroem
 Tr[quadrupol]      -568.303516

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072734 eV
 added-field ion interaction         19.403832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47828E-01    rms(broyden)= 0.47828E-01
  rms(prec ) = 0.61330E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5099
  8.4576  6.2195  5.4511  5.4511  1.9359  2.9592  2.6839  2.6839  1.5862  1.5862
  1.6875  1.6875  1.7431  1.7431  1.5743  1.5743  0.3928  1.2047  0.4728  0.4728
  0.6904  0.6904  0.7981  0.7981  0.8780  0.8780  0.8486  0.8486  0.6353  0.5652
  0.5652  0.4799  0.4799  0.3961  0.3961  0.1656  0.1656  0.0362  0.0223  0.0000
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.37407890
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.32831391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18087473
  PAW double counting   =     10798.66227741   -10823.54719157
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1453.10779960
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46856492 eV

  energy without entropy =     -236.46856492  energy(sigma->0) =     -236.46856492


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4254
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.4208: real time      9.5028
 BZINTS: Fermi energy:   -4.453516;  120.000000 electrons
         Band energy:-0.145322E+04;  BLOECHL correction:   -0.005763
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.8036: real time      0.8087
    MIXING:  cpu time      0.0396: real time      0.0399
    --------------------------------------------
      LOOP:  cpu time     10.6983: real time     10.7885

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1589093E-03  (-0.1890813E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5041472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994346 electrons x Angstroem
 Tr[quadrupol]      -568.282429

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072617 eV
 added-field ion interaction         19.388126 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48012E-01    rms(broyden)= 0.48012E-01
  rms(prec ) = 0.61596E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5420
 10.5565  5.6914  5.6914  3.3563  3.3563  3.0740  3.0740  2.8299  1.6798  1.6798
  1.6188  1.6188  1.6641  1.6641  1.5563  1.5563  1.2119  0.9405  0.9405  0.6830
  0.6830  0.4496  0.4496  0.9310  0.9310  0.7528  0.7528  0.7969  0.7969  0.6179
  0.6179  0.5382  0.5382  0.4179  0.4179  0.2408  0.1652  0.1652  0.0284  0.0284
  0.0000  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.35849080
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.19994608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18094013
  PAW double counting   =     10798.67471944   -10823.55960023
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1453.22083701
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46872383 eV

  energy without entropy =     -236.46872383  energy(sigma->0) =     -236.46872383


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4267
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      8.3030: real time      8.3722
 BZINTS: Fermi energy:   -4.452922;  120.000000 electrons
         Band energy:-0.145318E+04;  BLOECHL correction:   -0.005802
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8012: real time      0.8073
    MIXING:  cpu time      0.0400: real time      0.0403
    --------------------------------------------
      LOOP:  cpu time      9.5798: real time      9.6588

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.9868565E-04  (-0.5055123E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5040832 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.993823 electrons x Angstroem
 Tr[quadrupol]      -568.289921

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072540 eV
 added-field ion interaction         19.377922 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47635E-01    rms(broyden)= 0.47635E-01
  rms(prec ) = 0.61462E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5284
 10.6736  5.6932  5.6932  3.2900  3.2900  3.0978  3.0978  2.8869  1.3372  1.3372
  1.7449  1.7449  1.3092  1.3092  1.6392  1.6392  1.5277  1.5277  0.4083  0.7002
  0.7002  1.2212  0.7799  0.7799  0.9192  0.9192  0.5541  0.5541  0.7950  0.7950
  0.0332  0.1119  0.1119  0.1139  0.3348  0.3348  0.4534  0.4534  0.6059  0.6059
  0.5951  0.0000  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.34836358
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.22817426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18099566
  PAW double counting   =     10798.67058982   -10823.55552500
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1453.18258145
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46882251 eV

  energy without entropy =     -236.46882251  energy(sigma->0) =     -236.46882251


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4266
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.5028: real time      8.5858
 BZINTS: Fermi energy:   -4.454030;  120.000000 electrons
         Band energy:-0.145326E+04;  BLOECHL correction:   -0.005815
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.8023: real time      0.8082
    MIXING:  cpu time      0.0410: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time      9.7797: real time      9.8728

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.2957705E-03  (-0.9989420E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5042486 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994434 electrons x Angstroem
 Tr[quadrupol]      -568.280930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072629 eV
 added-field ion interaction         19.389841 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48069E-01    rms(broyden)= 0.48069E-01
  rms(prec ) = 0.61431E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5589
 10.5905  5.4465  5.4465  4.5706  4.5706  3.2049  3.2049  2.7896  1.2285  1.2285
  1.7685  1.7685  1.3044  1.3044  0.7349  1.6580  1.6580  1.4858  1.4858  1.2106
  0.6435  0.6435  0.8939  0.8939  0.9210  0.9210  0.8199  0.8199  0.6087  0.6087
  0.0353  0.1549  0.1549  0.2221  0.2221  0.2033  0.4590  0.4590  0.4424  0.6051
  0.6051  0.5949  0.0000  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.36019244
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.16699136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18075895
  PAW double counting   =     10798.67223618   -10823.55716183
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1453.25507025
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46852674 eV

  energy without entropy =     -236.46852674  energy(sigma->0) =     -236.46852674


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4269
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      9.3765: real time      9.4661
 BZINTS: Fermi energy:   -4.453503;  120.000000 electrons
         Band energy:-0.145315E+04;  BLOECHL correction:   -0.006057
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.7989: real time      0.8048
    MIXING:  cpu time      0.0402: real time      0.0404
    --------------------------------------------
      LOOP:  cpu time     10.6499: real time     10.7501

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.1161706E-03  (-0.9106421E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5042759 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994506 electrons x Angstroem
 Tr[quadrupol]      -568.293468

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072640 eV
 added-field ion interaction         19.391243 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46929E-01    rms(broyden)= 0.46929E-01
  rms(prec ) = 0.60590E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4312
  5.9892  4.5999  4.5999  4.0532  4.0532  2.8334  2.8334  2.4594  1.9887  1.9887
  0.9877  0.9877  1.6577  1.6577  1.5160  1.4618  1.4618  1.1808  0.4479  0.4479
  0.8571  0.8571  0.8572  0.8572  0.5753  0.5753  0.8817  0.7914  0.7914  0.5929
  0.5929  0.6196  0.0845  0.3333  0.3333  0.2190  0.2190  0.0000  0.0039  0.0011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.36158413
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.26947365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18070686
  PAW double counting   =     10798.68835623   -10823.57343495
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1453.15365834
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46841057 eV

  energy without entropy =     -236.46841057  energy(sigma->0) =     -236.46841057


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4257
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.1481: real time     10.2367
 BZINTS: Fermi energy:   -4.451577;  120.000000 electrons
         Band energy:-0.145282E+04;  BLOECHL correction:   -0.006563
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.7988: real time      0.8053
    MIXING:  cpu time      0.0391: real time      0.0394
    --------------------------------------------
      LOOP:  cpu time     11.4207: real time     11.5187

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1025567E-03  (-0.4525153E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5042019 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994598 electrons x Angstroem
 Tr[quadrupol]      -568.326376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072653 eV
 added-field ion interaction         19.393046 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44476E-01    rms(broyden)= 0.44476E-01
  rms(prec ) = 0.59179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4665
  8.0686  5.0500  5.0500  3.5583  3.5583  2.6210  2.6210  2.5661  1.8008  1.8008
  1.9436  1.9436  0.9230  0.9230  1.7452  1.1438  1.1438  1.3256  1.3256  1.2112
  0.8731  0.8731  0.4581  0.4581  0.9359  0.7950  0.7950  0.4909  0.4909  0.6686
  0.6230  0.6230  0.1196  0.5056  0.2171  0.2171  0.3162  0.3162  0.0000  0.0000
  0.0244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.36337399
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.59935772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18029021
  PAW double counting   =     10798.68295601   -10823.56830959
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1452.82497516
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46851313 eV

  energy without entropy =     -236.46851313  energy(sigma->0) =     -236.46851313


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time      0.4222: real time      0.4265
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.1631: real time      9.2367
 BZINTS: Fermi energy:   -4.452224;  120.000000 electrons
         Band energy:-0.145275E+04;  BLOECHL correction:   -0.006635
       DOS:  cpu time      0.0083: real time      0.0083
    CHARGE:  cpu time      0.7987: real time      0.8056
    MIXING:  cpu time      0.0385: real time      0.0387
    --------------------------------------------
      LOOP:  cpu time     10.4340: real time     10.5190

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.3530878E-03  (-0.4042932E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5045666 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.995771 electrons x Angstroem
 Tr[quadrupol]      -568.340675

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072825 eV
 added-field ion interaction         19.415919 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43588E-01    rms(broyden)= 0.43588E-01
  rms(prec ) = 0.57496E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4635
  7.4805  5.3950  5.3950  3.2519  3.2519  3.3175  2.9670  2.9670  1.4967  1.4967
  1.8032  1.8032  1.6101  1.6101  1.6394  1.4489  1.4489  0.8462  0.8462  0.5459
  0.5459  1.0479  1.0319  0.8401  0.8401  0.7017  0.7017  0.7922  0.7922  0.1938
  0.1938  0.0320  0.0000  0.0000  0.0872  0.1725  0.3197  0.3197  0.5339  0.5339
  0.5940  0.5723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.38607553
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.69358083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18009610
  PAW double counting   =     10798.68216398   -10823.56751898
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1452.75290497
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46816004 eV

  energy without entropy =     -236.46816004  energy(sigma->0) =     -236.46816004


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4248
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.3746: real time     10.4595
 BZINTS: Fermi energy:   -4.455084;  120.000000 electrons
         Band energy:-0.145288E+04;  BLOECHL correction:   -0.006630
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      0.7967: real time      0.8018
    MIXING:  cpu time      0.0409: real time      0.0415
    --------------------------------------------
      LOOP:  cpu time     11.6450: real time     11.7384

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.3067007E-03  (-0.1476836E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5046833 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996987 electrons x Angstroem
 Tr[quadrupol]      -568.318238

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073003 eV
 added-field ion interaction         19.439628 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43604E-01    rms(broyden)= 0.43604E-01
  rms(prec ) = 0.57255E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5484
 12.5456  4.8793  4.8793  2.7335  2.7335  3.6762  2.8759  2.8759  1.5407  1.5407
  1.8824  1.8824  1.7018  1.7018  1.6103  1.6103  0.9299  0.9299  1.3376  1.3376
  0.3037  0.3037  0.5779  0.5779  0.8609  0.8609  0.9848  0.7812  0.7812  0.8322
  0.8322  0.0356  0.0356  0.0000  0.0001  0.2796  0.2796  0.3363  0.6413  0.4207
  0.5224  0.5636  0.5636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40960603
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.58840402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17931097
  PAW double counting   =     10798.62551451   -10823.51070695
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1452.88068302
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46785334 eV

  energy without entropy =     -236.46785334  energy(sigma->0) =     -236.46785334


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4247
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     10.2768: real time     10.3642
 BZINTS: Fermi energy:   -4.456478;  120.000000 electrons
         Band energy:-0.145292E+04;  BLOECHL correction:   -0.006716
       DOS:  cpu time      0.0088: real time      0.0088
    CHARGE:  cpu time      0.7998: real time      0.8060
    MIXING:  cpu time      0.0408: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time     11.5514: real time     11.6482

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.1461651E-03  (-0.6685350E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5062270 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997776 electrons x Angstroem
 Tr[quadrupol]      -568.307454

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073118 eV
 added-field ion interaction         19.455003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38774E-01    rms(broyden)= 0.38774E-01
  rms(prec ) = 0.48255E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5569
 14.6063  4.8580  4.8580  2.6347  2.6347  3.5619  3.0201  3.0201  1.4027  1.4027
  1.9043  1.9043  1.5805  1.5805  1.6162  1.6162  0.9380  0.9380  1.3546  1.3546
  0.6376  0.6376  0.8438  0.8438  0.2982  0.2982  0.9627  0.8255  0.8255  0.7650
  0.7650  0.0330  0.0330  0.0000  0.0003  0.3727  0.3727  0.2308  0.3315  0.3315
  0.5748  0.5748  0.6346  0.5268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.42486606
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.56868086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17885115
  PAW double counting   =     10798.59219583   -10823.47733344
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1452.91511506
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46770717 eV

  energy without entropy =     -236.46770717  energy(sigma->0) =     -236.46770717


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time      0.4186: real time      0.4240
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     10.5227: real time     10.6150
 BZINTS: Fermi energy:   -4.462017;  120.000000 electrons
         Band energy:-0.145320E+04;  BLOECHL correction:   -0.006716
       DOS:  cpu time      0.0084: real time      0.0085
    CHARGE:  cpu time      0.7962: real time      0.8030
    MIXING:  cpu time      0.0398: real time      0.0402
    --------------------------------------------
      LOOP:  cpu time     11.7888: real time     11.8936

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.2730175E-03  (-0.9711761E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5161038 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.999345 electrons x Angstroem
 Tr[quadrupol]      -568.293038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073349 eV
 added-field ion interaction         19.485603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53759E-01    rms(broyden)= 0.53757E-01
  rms(prec ) = 0.58660E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5668
 16.1708  4.8788  4.8788  2.4706  2.4706  2.8378  2.1988  2.1988  1.6146  1.6146
  0.9245  0.9245  1.9718  1.7212  1.7212  0.7466  0.7466  1.1287  1.1287  1.0781
  1.0781  1.0916  0.8738  0.8738  0.5883  0.5883  0.0988  0.0988  0.0000  0.0004
  0.0367  0.0367  0.4581  0.4581  0.2905  0.3455  0.6252  0.6252  0.5391  0.5391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.45523580
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.31035768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17789069
  PAW double counting   =     10798.53673756   -10823.42170412
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1453.20329157
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46798019 eV

  energy without entropy =     -236.46798019  energy(sigma->0) =     -236.46798019


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time      0.4238: real time      0.4268
    SETDIJ:  cpu time      0.0028: real time      0.0030
     EDDAV:  cpu time     10.5019: real time     10.5865
 BZINTS: Fermi energy:   -4.453329;  120.000000 electrons
         Band energy:-0.145241E+04;  BLOECHL correction:   -0.007716
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8122: real time      0.8187
    MIXING:  cpu time      0.0392: real time      0.0394
    --------------------------------------------
      LOOP:  cpu time     11.7887: real time     11.8833

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1765238E-03  (-0.9393177E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5068838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998246 electrons x Angstroem
 Tr[quadrupol]      -568.394155

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073187 eV
 added-field ion interaction         19.464174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33495E-01    rms(broyden)= 0.33494E-01
  rms(prec ) = 0.41966E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5414
 15.9625  4.9238  4.9238  1.6347  2.6161  2.1532  2.1532  1.8014  1.8014  1.6709
  1.6709  0.9305  0.9305  1.7705  1.7705  1.6805  1.6805  0.7162  0.7162  1.1065
  1.1065  1.1208  0.9310  0.9310  0.7596  0.7596  0.6541  0.6541  0.5438  0.5438
  0.1085  0.1085  0.0382  0.0382  0.0000  0.0005  0.3711  0.3711  0.5666  0.5331
  0.4454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.43396797
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.08509079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17895854
  PAW double counting   =     10798.60698556   -10823.49253404
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1452.40760004
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46780367 eV

  energy without entropy =     -236.46780367  energy(sigma->0) =     -236.46780367


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4220
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.7708: real time      9.8544
 BZINTS: Fermi energy:   -4.459783;  120.000000 electrons
         Band energy:-0.145271E+04;  BLOECHL correction:   -0.007070
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.8023: real time      0.8080
    MIXING:  cpu time      0.0396: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time     11.0424: real time     11.1354

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.3807387E-03  (-0.1605777E-02)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5165996 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.000074 electrons x Angstroem
 Tr[quadrupol]      -568.386455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073456 eV
 added-field ion interaction         19.499807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58096E-01    rms(broyden)= 0.58095E-01
  rms(prec ) = 0.72897E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5656
 17.9608  4.9839  4.9839  2.5981  2.0194  2.0194  1.1118  1.8415  1.8415  1.5988
  1.5988  1.8290  1.8290  1.1786  1.1786  1.6376  1.6376  0.4924  1.0895  1.0895
  1.2088  1.0458  1.0458  0.5886  0.5886  0.5577  0.5577  0.0661  0.0661  0.0000
  0.0041  0.0041  0.6668  0.6668  0.7572  0.7572  0.2164  0.3978  0.3978  0.5536
  0.5536  0.5369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.46933252
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135174.81967913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17786821
  PAW double counting   =     10798.56342962   -10823.44876145
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1452.70788331
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46818441 eV

  energy without entropy =     -236.46818441  energy(sigma->0) =     -236.46818441


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4241
    SETDIJ:  cpu time      0.0028: real time      0.0029
     EDDAV:  cpu time     10.3540: real time     10.4483
 BZINTS: Fermi energy:   -4.448747;  120.000000 electrons
         Band energy:-0.145180E+04;  BLOECHL correction:   -0.007736
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.8017: real time      0.8086
    MIXING:  cpu time      0.0406: real time      0.0408
    --------------------------------------------
      LOOP:  cpu time     11.6280: real time     11.7333

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.4677920E-03  (-0.5772523E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5067702 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997531 electrons x Angstroem
 Tr[quadrupol]      -568.477153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073082 eV
 added-field ion interaction         19.450225 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17054E-01    rms(broyden)= 0.17050E-01
  rms(prec ) = 0.21124E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5789
 17.7463  4.8746  4.8746  3.0268  3.0268  2.5887  1.2301  1.2301  1.2274  1.2274
  1.9596  1.9596  1.5906  1.5906  1.7601  1.7601  1.2719  1.2719  1.1893  1.1899
  0.9504  0.9504  1.0057  1.0057  0.5444  0.5444  0.5481  0.5481  0.6737  0.6737
  0.7295  0.7295  0.0601  0.0601  0.0060  0.0060  0.0000  0.1699  0.2888  0.2888
  0.4384  0.5376  0.5376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.42012381
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.68040081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17886461
  PAW double counting   =     10798.57138590   -10823.45725534
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.79794392
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46771662 eV

  energy without entropy =     -236.46771662  energy(sigma->0) =     -236.46771662


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time      0.4261: real time      0.4292
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      9.3881: real time      9.4675
 BZINTS: Fermi energy:   -4.450239;  120.000000 electrons
         Band energy:-0.145185E+04;  BLOECHL correction:   -0.007930
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      0.7987: real time      0.8057
    MIXING:  cpu time      0.0414: real time      0.0417
    --------------------------------------------
      LOOP:  cpu time     10.6656: real time     10.7554

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2685414E-03  (-0.2259191E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5161980 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998346 electrons x Angstroem
 Tr[quadrupol]      -568.498395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073202 eV
 added-field ion interaction         19.466125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43705E-01    rms(broyden)= 0.43704E-01
  rms(prec ) = 0.58565E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6030
 18.1880  5.2486  5.2486  3.4742  3.4742  2.5890  1.0506  1.0506  1.4006  1.4006
  1.6087  1.6087  1.9007  1.9007  1.7837  1.7837  1.3628  1.3628  1.2422  1.2422
  0.9425  0.9425  1.0014  1.0014  0.7481  0.7481  0.6428  0.6428  0.4811  0.4811
  0.7222  0.7222  0.1634  0.1634  0.0768  0.0148  0.0148  0.0000  0.0085  0.2600
  0.3736  0.3736  0.5422  0.5422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.43590388
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135175.64553806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17827789
  PAW double counting   =     10798.53714276   -10823.42297551
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.84830524
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46798516 eV

  energy without entropy =     -236.46798516  energy(sigma->0) =     -236.46798516


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time      0.4203: real time      0.4234
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     10.3547: real time     10.4412
 BZINTS: Fermi energy:   -4.445907;  120.000000 electrons
         Band energy:-0.145142E+04;  BLOECHL correction:   -0.007878
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      0.7999: real time      0.8068
    MIXING:  cpu time      0.0398: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time     11.6257: real time     11.7224

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1427489E-03  (-0.2209250E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5075827 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997318 electrons x Angstroem
 Tr[quadrupol]      -568.571971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073051 eV
 added-field ion interaction         19.446068 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15044E-01    rms(broyden)= 0.15041E-01
  rms(prec ) = 0.17109E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5066
 14.4282  4.4815  4.4815  3.1346  3.1346  1.4341  2.3689  1.9967  1.9967  2.1449
  2.1449  1.7314  0.6325  1.1986  1.1986  1.3467  0.7358  0.7358  0.9156  0.9156
  0.9834  0.8601  0.8601  0.6704  0.6704  0.7488  0.7488  0.0393  0.0393  0.0013
  0.0000  0.6624  0.2032  0.2032  0.3048  0.3048  0.4750  0.4750  0.4274  0.4274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.41599834
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.05346222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17842143
  PAW double counting   =     10798.51992552   -10823.40604958
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.42018503
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46784241 eV

  energy without entropy =     -236.46784241  energy(sigma->0) =     -236.46784241


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time      0.4165: real time      0.4205
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.8334: real time      9.9147
 BZINTS: Fermi energy:   -4.447125;  120.000000 electrons
         Band energy:-0.145140E+04;  BLOECHL correction:   -0.007755
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      0.7997: real time      0.8053
    MIXING:  cpu time      0.0371: real time      0.0374
    --------------------------------------------
      LOOP:  cpu time     11.0975: real time     11.1888

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1900795E-03  (-0.4596544E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5165883 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997877 electrons x Angstroem
 Tr[quadrupol]      -568.603887

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073133 eV
 added-field ion interaction         19.456971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44919E-01    rms(broyden)= 0.44918E-01
  rms(prec ) = 0.60624E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5118
 14.4192  4.2502  4.2502  3.0017  3.0017  2.7397  2.7397  2.3557  2.0971  2.0971
  2.0085  1.0297  1.0297  1.2278  1.2278  0.8870  0.8870  1.2809  0.9576  0.9576
  0.9863  0.7667  0.7667  0.8560  0.8560  0.7313  0.7313  0.6642  0.0239  0.0239
  0.0000  0.0038  0.2763  0.2763  0.4047  0.4047  0.1385  0.4143  0.4143  0.4405
  0.3565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.42681915
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.08317720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17775836
  PAW double counting   =     10798.49828645   -10823.38447563
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.40075275
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46803249 eV

  energy without entropy =     -236.46803249  energy(sigma->0) =     -236.46803249


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time      0.4107: real time      0.4146
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      9.7525: real time      9.8432
 BZINTS: Fermi energy:   -4.443071;  120.000000 electrons
         Band energy:-0.145104E+04;  BLOECHL correction:   -0.007992
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.7993: real time      0.8069
    MIXING:  cpu time      0.0409: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time     11.0153: real time     11.1177

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) : 0.1421869E-03  ( 0.2075410E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5164694 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996840 electrons x Angstroem
 Tr[quadrupol]      -568.655690

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072981 eV
 added-field ion interaction         19.436750 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41828E-01    rms(broyden)= 0.41828E-01
  rms(prec ) = 0.56703E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4983
 13.6392  4.3748  4.3748  3.6459  3.6459  2.6778  2.6778  2.3207  2.1641  2.1641
  2.0505  1.1057  1.1057  1.1696  1.1696  1.3021  0.7225  0.7225  0.8799  0.8799
  0.9272  0.8863  0.8863  0.7480  0.7480  0.5485  0.5485  0.7535  0.7535  0.6608
  0.5066  0.5066  0.0609  0.0609  0.0000  0.0065  0.0065  0.0574  0.3324  0.3324
  0.4892  0.3179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40675013
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.41986886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17754865
  PAW double counting   =     10798.47970852   -10823.36613259
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1451.04340528
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46789030 eV

  energy without entropy =     -236.46789030  energy(sigma->0) =     -236.46789030


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time      0.4138: real time      0.4169
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.8516: real time      9.9338
 BZINTS: Fermi energy:   -4.439199;  120.000000 electrons
         Band energy:-0.145064E+04;  BLOECHL correction:   -0.007722
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.7983: real time      0.8056
    MIXING:  cpu time      0.0402: real time      0.0406
    --------------------------------------------
      LOOP:  cpu time     11.1154: real time     11.2084

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.4890987E-04  (-0.6712846E-03)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5052844 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.995623 electrons x Angstroem
 Tr[quadrupol]      -568.722307

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072803 eV
 added-field ion interaction         19.413024 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24308E-01    rms(broyden)= 0.24306E-01
  rms(prec ) = 0.33256E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5144
 13.7116  4.5139  4.5139  3.6901  3.6901  1.7822  1.7822  2.5049  2.5049  2.2810
  2.2810  2.2988  1.9204  1.4312  1.1192  1.1192  0.2515  0.7504  0.7504  0.9867
  0.9125  0.9125  0.7914  0.7914  0.3230  0.3230  0.4500  0.4500  0.7765  0.7765
  0.7164  0.7164  0.0186  0.0186  0.0004  0.0000  0.5628  0.5628  0.6356  0.3515
  0.3515  0.3007  0.4921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.38320250
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.79791944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17752311
  PAW double counting   =     10798.44773971   -10823.33435443
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.64154197
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46784139 eV

  energy without entropy =     -236.46784139  energy(sigma->0) =     -236.46784139


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time      0.4104: real time      0.4131
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.3742: real time      9.4698
 BZINTS: Fermi energy:   -4.440590;  120.000000 electrons
         Band energy:-0.145074E+04;  BLOECHL correction:   -0.007742
       DOS:  cpu time      0.0087: real time      0.0088
    CHARGE:  cpu time      0.8034: real time      0.8094
    MIXING:  cpu time      0.0421: real time      0.0424
    --------------------------------------------
      LOOP:  cpu time     10.6421: real time     10.7468

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.6520306E-04  (-0.5606320E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5074929 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997347 electrons x Angstroem
 Tr[quadrupol]      -568.692695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073056 eV
 added-field ion interaction         19.446637 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17401E-01    rms(broyden)= 0.17401E-01
  rms(prec ) = 0.19832E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5402
 13.4989  4.8657  4.8657  4.0122  4.0122  3.1682  2.3878  2.3878  2.1846  2.1846
  1.8635  1.8635  0.9556  0.9556  1.3171  1.3171  1.3882  0.8703  0.8703  1.0058
  0.8915  0.8915  0.7933  0.7933  0.7376  0.7376  0.7924  0.7924  0.6969  0.6969
  0.4888  0.4888  0.0873  0.0197  0.0197  0.0000  0.0018  0.3413  0.3413  0.2773
  0.4006  0.4006  0.5000  0.6023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.41656268
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.73760910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17787533
  PAW double counting   =     10798.46897214   -10823.35554592
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.73554045
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46777619 eV

  energy without entropy =     -236.46777619  energy(sigma->0) =     -236.46777619


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time      0.4129: real time      0.4156
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      8.4883: real time      8.5573
 BZINTS: Fermi energy:   -4.439147;  120.000000 electrons
         Band energy:-0.145054E+04;  BLOECHL correction:   -0.007918
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.7990: real time      0.8044
    MIXING:  cpu time      0.0404: real time      0.0406
    --------------------------------------------
      LOOP:  cpu time      9.7517: real time      9.8292

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1401485E-03  ( 0.1960809E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5079790 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997246 electrons x Angstroem
 Tr[quadrupol]      -568.741605

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073041 eV
 added-field ion interaction         19.444680 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15624E-01    rms(broyden)= 0.15624E-01
  rms(prec ) = 0.17094E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4691
 14.5540  4.9408  2.2080  3.2330  3.2330  2.0526  2.0526  2.3655  2.3655  1.6397
  1.6397  0.7841  1.5755  1.4916  1.4916  0.6018  0.8787  0.8787  0.9910  0.9910
  0.8565  0.8565  0.1800  0.7697  0.7697  0.6632  0.6632  0.0731  0.3112  0.3112
  0.0070  0.0016  0.0000  0.4634  0.4634  0.5387  0.5387  0.2591  0.5769  0.4941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.41462027
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.93490502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17754698
  PAW double counting   =     10798.42882592   -10823.31550040
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.53601322
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46791634 eV

  energy without entropy =     -236.46791634  energy(sigma->0) =     -236.46791634


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time      0.4173: real time      0.4204
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      9.3908: real time      9.4694
 BZINTS: Fermi energy:   -4.437692;  120.000000 electrons
         Band energy:-0.145038E+04;  BLOECHL correction:   -0.007703
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      0.8008: real time      0.8063
    MIXING:  cpu time      0.0369: real time      0.0371
    --------------------------------------------
      LOOP:  cpu time     10.6576: real time     10.7450

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.1448125E-03  (-0.2072499E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5074339 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996828 electrons x Angstroem
 Tr[quadrupol]      -568.763145

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072979 eV
 added-field ion interaction         19.436515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18362E-01    rms(broyden)= 0.18362E-01
  rms(prec ) = 0.21040E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4828
 15.4506  3.9332  3.2610  3.2610  2.3861  2.4646  2.4646  2.1274  2.1274  2.2335
  1.0246  1.7215  1.7215  1.5870  1.1445  1.1445  1.2915  0.2240  0.9489  0.9489
  0.7988  0.7988  0.3118  0.3118  0.3872  0.3872  0.6184  0.6184  0.7926  0.7926
  0.0307  0.0003  0.0000  0.0676  0.4338  0.4338  0.5630  0.5630  0.3163  0.6078
  0.4926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40651680
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.08165728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17760003
  PAW double counting   =     10798.42762671   -10823.31440418
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.38096274
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46777152 eV

  energy without entropy =     -236.46777152  energy(sigma->0) =     -236.46777152


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time      0.4101: real time      0.4132
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      8.4966: real time      8.5675
 BZINTS: Fermi energy:   -4.437138;  120.000000 electrons
         Band energy:-0.145032E+04;  BLOECHL correction:   -0.007653
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      0.8023: real time      0.8088
    MIXING:  cpu time      0.0388: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time      9.7589: real time      9.8396

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.2425797E-05  (-0.5524187E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5071955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996782 electrons x Angstroem
 Tr[quadrupol]      -568.767827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072973 eV
 added-field ion interaction         19.435620 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19642E-01    rms(broyden)= 0.19642E-01
  rms(prec ) = 0.22872E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4475
 15.0431  4.3268  2.6338  3.2063  3.2063  1.9675  1.9675  2.3394  2.3394  2.2752
  0.8713  0.8713  1.6636  1.6636  1.6407  1.1411  1.1411  1.2932  0.8011  0.8011
  0.9300  0.9300  0.1844  0.2513  0.2513  0.3821  0.3821  0.6179  0.6179  0.7873
  0.7873  0.0279  0.0000  0.0004  0.0756  0.4213  0.4213  0.6193  0.5628  0.5628
  0.3255  0.4645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40562887
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.14336772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17769394
  PAW double counting   =     10798.42382341   -10823.31061114
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.31845044
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46777395 eV

  energy without entropy =     -236.46777395  energy(sigma->0) =     -236.46777395


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time      0.4186: real time      0.4220
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      7.9710: real time      8.0389
 BZINTS: Fermi energy:   -4.436778;  120.000000 electrons
         Band energy:-0.145027E+04;  BLOECHL correction:   -0.007643
       DOS:  cpu time      0.0085: real time      0.0085
    --------------------------------------------
      LOOP:  cpu time      8.4010: real time      8.4723

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.2304787E-06  (-0.1250958E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5071955 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996791 electrons x Angstroem
 Tr[quadrupol]      -568.774988

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.072974 eV
 added-field ion interaction         19.435810 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.40581750
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.18801414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17773250
  PAW double counting   =     10798.41812822   -10823.30493867
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1450.27400826
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.46777372 eV

  energy without entropy =     -236.46777372  energy(sigma->0) =     -236.46777372


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -62.7882       2 -59.6932       3 -59.0398       4 -58.3868       5 -60.3450
       6 -61.6242       7 -62.5725       8 -57.7336       9 -61.0082      10 -56.3833
      11 -56.2448      12 -57.0827      13 -44.3388      14 -45.0153      15 -43.6893
      16 -43.0353      17 -47.0442      18 -40.4006      19 -42.3823      20 -41.7292
      21 -39.9370      22 -46.6827      23 -45.5827      24 -41.0767      25 -75.2129
      26 -74.5865      27 -71.9686      28 -73.9275      29 -76.2506      30 -72.6217
      31 -70.6678      32 -71.3163      33 -69.8245      34 -70.0168      35 -73.2750
      36 -76.0287
 
 
 
 E-fermi :  -4.4368     XC(G=0):  -3.1934     alpha+bet : -1.9302

 Fermi energy:        -4.4367783408

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4962      2.00000
      2     -25.1649      2.00000
      3     -24.3708      2.00000
      4     -23.7392      2.00000
      5     -23.0808      2.00000
      6     -22.4282      2.00000
      7     -21.7749      2.00000
      8     -21.1219      2.00000
      9     -20.4688      2.00000
     10     -19.8168      2.00000
     11     -19.1372      2.00000
     12     -18.9146      2.00000
     13     -17.2825      2.00000
     14     -16.9498      2.00000
     15     -16.0928      2.00000
     16     -15.5078      2.00000
     17     -14.8352      2.00000
     18     -14.1868      2.00000
     19     -13.5325      2.00000
     20     -12.8797      2.00000
     21     -12.2260      2.00000
     22     -11.8582      2.00000
     23     -11.7113      2.00000
     24     -11.5767      2.00000
     25     -11.4661      2.00000
     26     -11.3865      2.00000
     27     -11.0502      2.00000
     28     -10.8939      2.00000
     29     -10.8628      2.00000
     30     -10.6328      2.00000
     31     -10.4198      2.00000
     32     -10.3739      2.00000
     33     -10.1647      2.00000
     34     -10.0105      2.00000
     35      -9.7092      2.00000
     36      -9.5181      2.00000
     37      -9.3464      2.00000
     38      -9.0560      2.00000
     39      -8.8627      2.00000
     40      -8.6950      2.00000
     41      -8.4023      2.00000
     42      -8.2095      2.00000
     43      -8.0411      2.00000
     44      -7.7492      2.00000
     45      -7.5563      2.00000
     46      -7.3899      2.00000
     47      -7.0960      2.00000
     48      -6.9032      2.00000
     49      -6.7226      2.00000
     50      -6.4419      2.00000
     51      -6.2498      2.00000
     52      -6.0904      2.00000
     53      -5.7788      2.00000
     54      -5.5936      2.00000
     55      -5.1429      2.00000
     56      -5.0917      2.00000
     57      -4.8990      2.00000
     58      -4.5703      2.00000
     59      -4.4523      2.00000
     60      -4.4086      0.04380
     61      -4.4077      0.00000
     62      -3.5953      0.00000
     63      -3.1718      0.00000
     64      -3.1541      0.00000
     65      -2.9140      0.00000
     66      -2.8570      0.00000
     67      -2.6445      0.00000
     68      -2.5180      0.00000
     69      -2.1036      0.00000
     70      -1.9173      0.00000
     71      -1.8283      0.00000
     72      -1.4238      0.00000
     73      -1.1832      0.00000
     74      -1.1156      0.00000
     75      -0.7572      0.00000
     76      -0.6422      0.00000
     77      -0.5209      0.00000
     78      -0.1020      0.00000
     79      -0.0576      0.00000
     80       0.1319      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4821      2.00000
      2     -25.1588      2.00000
      3     -24.3612      2.00000
      4     -23.7302      2.00000
      5     -23.0717      2.00000
      6     -22.4191      2.00000
      7     -21.7658      2.00000
      8     -21.1128      2.00000
      9     -20.4597      2.00000
     10     -19.8079      2.00000
     11     -19.1252      2.00000
     12     -18.9125      2.00000
     13     -17.2599      2.00000
     14     -16.9373      2.00000
     15     -16.0805      2.00000
     16     -15.4963      2.00000
     17     -14.8237      2.00000
     18     -14.1754      2.00000
     19     -13.5211      2.00000
     20     -12.8683      2.00000
     21     -12.2146      2.00000
     22     -11.8764      2.00000
     23     -11.6308      2.00000
     24     -11.5655      2.00000
     25     -11.5336      2.00000
     26     -11.4386      2.00000
     27     -11.0454      2.00000
     28     -10.9964      2.00000
     29     -10.8511      2.00000
     30     -10.6491      2.00000
     31     -10.4094      2.00000
     32     -10.3504      2.00000
     33     -10.2598      2.00000
     34     -10.0269      2.00000
     35      -9.6934      2.00000
     36      -9.6129      2.00000
     37      -9.3631      2.00000
     38      -9.0395      2.00000
     39      -8.9573      2.00000
     40      -8.7116      2.00000
     41      -8.3860      2.00000
     42      -8.3042      2.00000
     43      -8.0578      2.00000
     44      -7.7329      2.00000
     45      -7.6510      2.00000
     46      -7.4068      2.00000
     47      -7.0797      2.00000
     48      -6.9979      2.00000
     49      -6.7401      2.00000
     50      -6.4260      2.00000
     51      -6.3444      2.00000
     52      -6.1075      2.00000
     53      -5.7659      2.00000
     54      -5.6895      2.00000
     55      -5.2173      2.00000
     56      -5.0719      2.00000
     57      -4.9809      2.00000
     58      -4.5589      2.00000
     59      -4.4933      2.00000
     60      -4.4673      2.04783
     61      -4.3079     -0.05849
     62      -3.5342      0.00000
     63      -3.5255      0.00000
     64      -3.0869      0.00000
     65      -2.9524      0.00000
     66      -2.6119      0.00000
     67      -2.3270      0.00000
     68      -2.2364      0.00000
     69      -2.1333      0.00000
     70      -2.1330      0.00000
     71      -1.6013      0.00000
     72      -1.5526      0.00000
     73      -1.4719      0.00000
     74      -0.9400      0.00000
     75      -0.8064      0.00000
     76      -0.7607      0.00000
     77      -0.2898      0.00000
     78      -0.2276      0.00000
     79      -0.1524      0.00000
     80       0.2959      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4589      2.00000
      2     -25.1492      2.00000
      3     -24.3454      2.00000
      4     -23.7157      2.00000
      5     -23.0569      2.00000
      6     -22.4044      2.00000
      7     -21.7511      2.00000
      8     -21.0980      2.00000
      9     -20.4449      2.00000
     10     -19.7933      2.00000
     11     -19.1049      2.00000
     12     -18.9098      2.00000
     13     -17.2226      2.00000
     14     -16.9172      2.00000
     15     -16.0607      2.00000
     16     -15.4782      2.00000
     17     -14.8055      2.00000
     18     -14.1573      2.00000
     19     -13.5030      2.00000
     20     -12.8502      2.00000
     21     -12.1965      2.00000
     22     -11.9222      2.00000
     23     -11.6904      2.00000
     24     -11.5473      2.00000
     25     -11.4709      2.00000
     26     -11.4670      2.00000
     27     -11.1311      2.00000
     28     -11.0722      2.00000
     29     -10.8326      2.00000
     30     -10.6874      2.00000
     31     -10.3955      2.00000
     32     -10.3933      2.00000
     33     -10.3072      2.00000
     34     -10.0642      2.00000
     35      -9.7444      2.00000
     36      -9.6697      2.00000
     37      -9.4012      2.00000
     38      -9.0895      2.00000
     39      -9.0125      2.00000
     40      -8.7497      2.00000
     41      -8.4360      2.00000
     42      -8.3597      2.00000
     43      -8.0959      2.00000
     44      -7.7829      2.00000
     45      -7.7064      2.00000
     46      -7.4451      2.00000
     47      -7.1298      2.00000
     48      -7.0534      2.00000
     49      -6.7799      2.00000
     50      -6.4763      2.00000
     51      -6.4000      2.00000
     52      -6.1454      2.00000
     53      -5.8238      2.00000
     54      -5.7461      2.00000
     55      -5.3550      2.00000
     56      -5.1040      2.00000
     57      -5.0267      2.00000
     58      -4.5744      2.00000
     59      -4.5602      2.00000
     60      -4.5106      2.00000
     61      -4.4959      1.43674
     62      -3.6363      0.00000
     63      -3.3960      0.00000
     64      -3.0332      0.00000
     65      -2.8911      0.00000
     66      -2.6580      0.00000
     67      -2.1764      0.00000
     68      -2.1130      0.00000
     69      -1.5529      0.00000
     70      -1.5448      0.00000
     71      -1.4661      0.00000
     72      -1.4010      0.00000
     73      -1.1327      0.00000
     74      -0.8866      0.00000
     75      -0.8011      0.00000
     76      -0.7595      0.00000
     77      -0.4037      0.00000
     78      -0.2350      0.00000
     79      -0.1229      0.00000
     80      -0.0248      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4895      2.00000
      2     -25.1661      2.00000
      3     -24.3685      2.00000
      4     -23.7376      2.00000
      5     -23.0790      2.00000
      6     -22.4265      2.00000
      7     -21.7732      2.00000
      8     -21.1201      2.00000
      9     -20.4670      2.00000
     10     -19.8152      2.00000
     11     -19.1323      2.00000
     12     -18.9189      2.00000
     13     -17.2775      2.00000
     14     -16.9574      2.00000
     15     -16.1019      2.00000
     16     -15.5179      2.00000
     17     -14.8453      2.00000
     18     -14.1970      2.00000
     19     -13.5427      2.00000
     20     -12.8899      2.00000
     21     -12.2362      2.00000
     22     -11.9423      2.00000
     23     -11.6297      2.00000
     24     -11.5869      2.00000
     25     -11.4798      2.00000
     26     -11.3518      2.00000
     27     -11.0332      2.00000
     28     -10.9062      2.00000
     29     -10.8727      2.00000
     30     -10.6852      2.00000
     31     -10.4301      2.00000
     32     -10.3187      2.00000
     33     -10.1587      2.00000
     34     -10.0571      2.00000
     35      -9.6635      2.00000
     36      -9.5172      2.00000
     37      -9.3950      2.00000
     38      -9.0084      2.00000
     39      -8.8608      2.00000
     40      -8.7432      2.00000
     41      -8.3551      2.00000
     42      -8.2078      2.00000
     43      -8.0894      2.00000
     44      -7.7019      2.00000
     45      -7.5546      2.00000
     46      -7.4384      2.00000
     47      -7.0488      2.00000
     48      -6.9015      2.00000
     49      -6.7722      2.00000
     50      -6.3949      2.00000
     51      -6.2481      2.00000
     52      -6.1370      2.00000
     53      -5.7375      2.00000
     54      -5.5934      2.00000
     55      -5.2868      2.00000
     56      -4.9999      2.00000
     57      -4.8908      2.00000
     58      -4.5663      2.00000
     59      -4.4395      2.00000
     60      -4.4386      1.66002
     61      -4.4334      0.00000
     62      -3.7263      0.00000
     63      -3.1292      0.00000
     64      -3.1196      0.00000
     65      -2.7177      0.00000
     66      -2.6783      0.00000
     67      -2.4309      0.00000
     68      -2.3050      0.00000
     69      -2.2349      0.00000
     70      -1.8500      0.00000
     71      -1.6725      0.00000
     72      -1.6270      0.00000
     73      -1.2141      0.00000
     74      -0.9758      0.00000
     75      -0.8895      0.00000
     76      -0.5511      0.00000
     77      -0.4200      0.00000
     78      -0.3184      0.00000
     79       0.0424      0.00000
     80       0.1013      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4771      2.00000
      2     -25.1591      2.00000
      3     -24.3591      2.00000
      4     -23.7286      2.00000
      5     -23.0700      2.00000
      6     -22.4175      2.00000
      7     -21.7641      2.00000
      8     -21.1111      2.00000
      9     -20.4580      2.00000
     10     -19.8063      2.00000
     11     -19.1212      2.00000
     12     -18.9151      2.00000
     13     -17.2549      2.00000
     14     -16.9386      2.00000
     15     -16.0821      2.00000
     16     -15.4986      2.00000
     17     -14.8259      2.00000
     18     -14.1777      2.00000
     19     -13.5234      2.00000
     20     -12.8706      2.00000
     21     -12.2169      2.00000
     22     -11.9025      2.00000
     23     -11.6921      2.00000
     24     -11.5682      2.00000
     25     -11.5445      2.00000
     26     -11.3911      2.00000
     27     -11.0502      2.00000
     28     -11.0094      2.00000
     29     -10.8532      2.00000
     30     -10.6710      2.00000
     31     -10.4122      2.00000
     32     -10.3659      2.00000
     33     -10.2456      2.00000
     34     -10.0472      2.00000
     35      -9.7036      2.00000
     36      -9.6043      2.00000
     37      -9.3842      2.00000
     38      -9.0501      2.00000
     39      -8.9476      2.00000
     40      -8.7326      2.00000
     41      -8.3965      2.00000
     42      -8.2946      2.00000
     43      -8.0788      2.00000
     44      -7.7433      2.00000
     45      -7.6414      2.00000
     46      -7.4279      2.00000
     47      -7.0902      2.00000
     48      -6.9883      2.00000
     49      -6.7618      2.00000
     50      -6.4362      2.00000
     51      -6.3348      2.00000
     52      -6.1286      2.00000
     53      -5.7745      2.00000
     54      -5.6823      2.00000
     55      -5.2680      2.00000
     56      -5.0798      2.00000
     57      -4.9623      2.00000
     58      -4.5588      2.00000
     59      -4.4831      2.00000
     60      -4.4621      2.04616
     61      -4.3021     -0.03121
     62      -3.6419      0.00000
     63      -3.3740      0.00000
     64      -3.1480      0.00000
     65      -2.9873      0.00000
     66      -2.3648      0.00000
     67      -2.2741      0.00000
     68      -2.1603      0.00000
     69      -1.9869      0.00000
     70      -1.8920      0.00000
     71      -1.6640      0.00000
     72      -1.4920      0.00000
     73      -1.3148      0.00000
     74      -1.0096      0.00000
     75      -0.8262      0.00000
     76      -0.5541      0.00000
     77      -0.3591      0.00000
     78      -0.1729      0.00000
     79      -0.1038      0.00000
     80       0.2958      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4568      2.00000
      2     -25.1480      2.00000
      3     -24.3438      2.00000
      4     -23.7141      2.00000
      5     -23.0553      2.00000
      6     -22.4028      2.00000
      7     -21.7495      2.00000
      8     -21.0964      2.00000
      9     -20.4434      2.00000
     10     -19.7917      2.00000
     11     -19.1029      2.00000
     12     -18.9093      2.00000
     13     -17.2175      2.00000
     14     -16.9077      2.00000
     15     -16.0496      2.00000
     16     -15.4672      2.00000
     17     -14.7944      2.00000
     18     -14.1462      2.00000
     19     -13.4919      2.00000
     20     -12.8391      2.00000
     21     -12.1854      2.00000
     22     -11.9103      2.00000
     23     -11.7855      2.00000
     24     -11.5978      2.00000
     25     -11.5361      2.00000
     26     -11.4562      2.00000
     27     -11.1263      2.00000
     28     -11.0956      2.00000
     29     -10.8213      2.00000
     30     -10.6746      2.00000
     31     -10.4496      2.00000
     32     -10.3835      2.00000
     33     -10.3438      2.00000
     34     -10.0493      2.00000
     35      -9.7857      2.00000
     36      -9.6994      2.00000
     37      -9.3869      2.00000
     38      -9.1329      2.00000
     39      -9.0428      2.00000
     40      -8.7352      2.00000
     41      -8.4791      2.00000
     42      -8.3898      2.00000
     43      -8.0815      2.00000
     44      -7.8260      2.00000
     45      -7.7365      2.00000
     46      -7.4306      2.00000
     47      -7.1729      2.00000
     48      -7.0835      2.00000
     49      -6.7654      2.00000
     50      -6.5191      2.00000
     51      -6.4294      2.00000
     52      -6.1307      2.00000
     53      -5.8610      2.00000
     54      -5.7739      2.00000
     55      -5.3283      2.00000
     56      -5.1597      2.00000
     57      -5.0220      2.00000
     58      -4.5637      2.00000
     59      -4.5338      2.00000
     60      -4.5048      2.00636
     61      -4.3789      0.05174
     62      -3.6820      0.00000
     63      -3.4752      0.00000
     64      -3.1088      0.00000
     65      -2.6844      0.00000
     66      -2.4914      0.00000
     67      -2.3127      0.00000
     68      -1.9257      0.00000
     69      -1.6676      0.00000
     70      -1.4914      0.00000
     71      -1.2932      0.00000
     72      -1.2372      0.00000
     73      -1.0051      0.00000
     74      -0.8870      0.00000
     75      -0.5890      0.00000
     76      -0.5483      0.00000
     77      -0.3509      0.00000
     78      -0.1610      0.00000
     79       0.0658      0.00000
     80       0.0937      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4785      2.00000
      2     -25.1683      2.00000
      3     -24.3647      2.00000
      4     -23.7349      2.00000
      5     -23.0762      2.00000
      6     -22.4237      2.00000
      7     -21.7703      2.00000
      8     -21.1173      2.00000
      9     -20.4642      2.00000
     10     -19.8126      2.00000
     11     -19.1238      2.00000
     12     -18.9264      2.00000
     13     -17.2695      2.00000
     14     -16.9699      2.00000
     15     -16.1166      2.00000
     16     -15.5343      2.00000
     17     -14.8617      2.00000
     18     -14.2136      2.00000
     19     -13.5593      2.00000
     20     -12.9065      2.00000
     21     -12.2528      2.00000
     22     -11.9838      2.00000
     23     -11.6650      2.00000
     24     -11.6031      2.00000
     25     -11.4409      2.00000
     26     -11.2860      2.00000
     27     -10.9893      2.00000
     28     -10.9364      2.00000
     29     -10.8888      2.00000
     30     -10.7435      2.00000
     31     -10.4466      2.00000
     32     -10.2609      2.00000
     33     -10.1481      2.00000
     34     -10.1141      2.00000
     35      -9.6054      2.00000
     36      -9.5161      2.00000
     37      -9.4542      2.00000
     38      -8.9509      2.00000
     39      -8.8578      2.00000
     40      -8.8022      2.00000
     41      -8.2974      2.00000
     42      -8.2052      2.00000
     43      -8.1485      2.00000
     44      -7.6443      2.00000
     45      -7.5519      2.00000
     46      -7.4978      2.00000
     47      -6.9911      2.00000
     48      -6.8989      2.00000
     49      -6.8330      2.00000
     50      -6.3379      2.00000
     51      -6.2455      2.00000
     52      -6.1980      2.00000
     53      -5.6845      2.00000
     54      -5.5932      2.00000
     55      -5.4123      2.00000
     56      -4.9589      2.00000
     57      -4.8737      2.00000
     58      -4.6097      2.00000
     59      -4.5595      2.00000
     60      -4.4771      2.23308
     61      -4.4195      0.00000
     62      -3.4584      0.00000
     63      -3.1449      0.00000
     64      -3.0825      0.00000
     65      -2.7395      0.00000
     66      -2.5603      0.00000
     67      -2.0279      0.00000
     68      -1.9141      0.00000
     69      -1.8838      0.00000
     70      -1.8113      0.00000
     71      -1.5165      0.00000
     72      -1.2638      0.00000
     73      -1.2435      0.00000
     74      -1.1904      0.00000
     75      -0.8514      0.00000
     76      -0.5992      0.00000
     77      -0.5894      0.00000
     78      -0.5306      0.00000
     79      -0.2601      0.00000
     80      -0.1455      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4690      2.00000
      2     -25.1598      2.00000
      3     -24.3557      2.00000
      4     -23.7260      2.00000
      5     -23.0672      2.00000
      6     -22.4147      2.00000
      7     -21.7614      2.00000
      8     -21.1084      2.00000
      9     -20.4553      2.00000
     10     -19.8036      2.00000
     11     -19.1146      2.00000
     12     -18.9196      2.00000
     13     -17.2468      2.00000
     14     -16.9408      2.00000
     15     -16.0848      2.00000
     16     -15.5025      2.00000
     17     -14.8298      2.00000
     18     -14.1816      2.00000
     19     -13.5273      2.00000
     20     -12.8745      2.00000
     21     -12.2208      2.00000
     22     -11.9561      2.00000
     23     -11.7180      2.00000
     24     -11.5716      2.00000
     25     -11.5309      2.00000
     26     -11.4312      2.00000
     27     -11.0486      2.00000
     28     -11.0132      2.00000
     29     -10.8567      2.00000
     30     -10.7133      2.00000
     31     -10.4170      2.00000
     32     -10.3431      2.00000
     33     -10.2682      2.00000
     34     -10.0815      2.00000
     35      -9.6822      2.00000
     36      -9.6243      2.00000
     37      -9.4211      2.00000
     38      -9.0286      2.00000
     39      -8.9676      2.00000
     40      -8.7691      2.00000
     41      -8.3750      2.00000
     42      -8.3146      2.00000
     43      -8.1154      2.00000
     44      -7.7219      2.00000
     45      -7.6614      2.00000
     46      -7.4645      2.00000
     47      -7.0686      2.00000
     48      -7.0083      2.00000
     49      -6.7998      2.00000
     50      -6.4150      2.00000
     51      -6.3544      2.00000
     52      -6.1646      2.00000
     53      -5.7554      2.00000
     54      -5.7007      2.00000
     55      -5.3598      2.00000
     56      -5.0514      2.00000
     57      -4.9556      2.00000
     58      -4.5611      2.00000
     59      -4.4903      2.00000
     60      -4.4350      1.67526
     61      -4.3961      0.00000
     62      -3.6154      0.00000
     63      -3.2652      0.00000
     64      -3.0471      0.00000
     65      -2.8164      0.00000
     66      -2.4184      0.00000
     67      -2.2071      0.00000
     68      -1.7735      0.00000
     69      -1.7250      0.00000
     70      -1.5699      0.00000
     71      -1.5343      0.00000
     72      -1.2016      0.00000
     73      -1.0722      0.00000
     74      -0.9383      0.00000
     75      -0.8896      0.00000
     76      -0.5081      0.00000
     77      -0.4199      0.00000
     78      -0.2437      0.00000
     79      -0.1897      0.00000
     80       0.0625      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4534      2.00000
      2     -25.1459      2.00000
      3     -24.3411      2.00000
      4     -23.7115      2.00000
      5     -23.0527      2.00000
      6     -22.4002      2.00000
      7     -21.7469      2.00000
      8     -21.0938      2.00000
      9     -20.4408      2.00000
     10     -19.7891      2.00000
     11     -19.0998      2.00000
     12     -18.9085      2.00000
     13     -17.2093      2.00000
     14     -16.8923      2.00000
     15     -16.0313      2.00000
     16     -15.4493      2.00000
     17     -14.7762      2.00000
     18     -14.1281      2.00000
     19     -13.4737      2.00000
     20     -12.8209      2.00000
     21     -12.1672      2.00000
     22     -11.9306      2.00000
     23     -11.8828      2.00000
     24     -11.7428      2.00000
     25     -11.5182      2.00000
     26     -11.4591      2.00000
     27     -11.1676      2.00000
     28     -11.1431      2.00000
     29     -10.8027      2.00000
     30     -10.6420      2.00000
     31     -10.5024      2.00000
     32     -10.4414      2.00000
     33     -10.3674      2.00000
     34     -10.0135      2.00000
     35      -9.8311      2.00000
     36      -9.7839      2.00000
     37      -9.3508      2.00000
     38      -9.1781      2.00000
     39      -9.1289      2.00000
     40      -8.6991      2.00000
     41      -8.5243      2.00000
     42      -8.4755      2.00000
     43      -8.0453      2.00000
     44      -7.8712      2.00000
     45      -7.8223      2.00000
     46      -7.3943      2.00000
     47      -7.2179      2.00000
     48      -7.1692      2.00000
     49      -6.7289      2.00000
     50      -6.5634      2.00000
     51      -6.5140      2.00000
     52      -6.0950      2.00000
     53      -5.8983      2.00000
     54      -5.8533      2.00000
     55      -5.2667      2.00000
     56      -5.2129      2.00000
     57      -5.0572      2.00000
     58      -4.5617      2.00000
     59      -4.4981      2.00000
     60      -4.4852      2.08116
     61      -4.1455      0.00000
     62      -3.9333      0.00000
     63      -3.3696      0.00000
     64      -3.1696      0.00000
     65      -2.4647      0.00000
     66      -2.3823      0.00000
     67      -2.0487      0.00000
     68      -1.7846      0.00000
     69      -1.7479      0.00000
     70      -1.6936      0.00000
     71      -1.0912      0.00000
     72      -1.0250      0.00000
     73      -0.7402      0.00000
     74      -0.4345      0.00000
     75      -0.3698      0.00000
     76      -0.2781      0.00000
     77      -0.0230      0.00000
     78       0.1141      0.00000
     79       0.2237      0.00000
     80       0.2912      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
 10.506  13.978   0.000  -0.003   0.000  -0.000   0.013  -0.000
 13.978  18.596   0.000  -0.003   0.000  -0.000   0.018  -0.000
  0.000   0.000  -4.579   0.000   0.000   8.956  -0.000  -0.000
 -0.003  -0.003   0.000  -4.614   0.000  -0.000   9.011  -0.000
  0.000   0.000   0.000   0.000  -4.579  -0.000  -0.000   8.956
 -0.000  -0.000   8.956  -0.000  -0.000 -19.667   0.000   0.000
  0.013   0.018  -0.000   9.011  -0.000   0.000 -19.751   0.000
 -0.000  -0.000  -0.000  -0.000   8.956   0.000   0.000 -19.667
 total augmentation occupancy for first ion, spin component:           1
  8.669  -3.910   0.000  -1.186   0.000   0.000  -0.220   0.000
 -3.910   1.881   0.000   0.724   0.000   0.000   0.133   0.000
  0.000   0.000   1.235   0.000   0.000   0.074   0.000   0.000
 -1.186   0.724   0.000   2.307   0.000   0.000   0.248   0.000
  0.000   0.000   0.000   0.000   1.229   0.000   0.000   0.074
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.220   0.133   0.000   0.248   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.8006: real time      0.8069
    FORLOC:  cpu time      0.0970: real time      0.0975
    FORNL :  cpu time      2.1838: real time      2.1995
    STRESS:  cpu time      9.1897: real time      9.2624
    FORCOR:  cpu time      0.4735: real time      0.4766
    FORHAR:  cpu time      0.1938: real time      0.1952
    MIXING:  cpu time      0.0448: real time      0.0455
    OFIELD:  cpu time      0.0001: 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)   -2.27527

 E6    (eV) :    -1.7000
 E8    (eV) :    -0.5752
 % E8        : 25.28
    FORVDW:  cpu time      0.1478: real time      0.1488

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    52.04298    52.04298    52.04298
  Ewald  131384.54096131447.28311************     0.00000     0.00000    -0.00000
  Hartree133410.98472133445.01954************    -0.00000    -0.00000    -0.00000
  E(xc)    -469.35231  -469.09921  -451.88982    -0.00000    -0.00000     0.00000
  Local  ************************262600.97531     0.00000    -0.00000    -0.00000
  n-local  -165.37744  -166.14840  -230.74598    -0.18230    -0.00000    -0.00000
  augment     6.64944     6.75447     6.36980    -0.00000     0.00000     0.00000
  Kinetic  2096.15209  2099.22366  1737.11232     1.75805    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.93427    -2.84774    -2.35841    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81820    -0.67245     5.23915     0.00000     0.00000     0.00000
  in kB      -1.06414    -0.87458     6.81390     0.00000     0.00000     0.00000
  external pressure =        1.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1231.90
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 64.446647563     0.000000000  0.000000000  0.015516711

  length of vectors
     4.018630062  4.756604528 64.446647563     0.248841019  0.210234001  0.015516711


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.593E-15 -.123E-12 -.139E+04   0.224E-14 0.117E-14 0.140E+04   -.230E-26 -.109E-27 -.324E+01   -.100E-12 -.452E-11 -.455E+00
   0.439E-13 -.570E-12 -.299E+03   0.620E-14 -.709E-15 0.305E+03   0.875E-28 0.147E-27 -.581E+01   0.376E-11 0.447E-11 -.727E+00
   -.279E-14 0.475E-13 -.697E+02   -.290E-15 -.125E-15 0.764E+02   -.187E-26 -.451E-26 -.581E+01   -.122E-11 -.183E-10 -.726E+00
   0.359E-13 -.532E-13 0.159E+03   0.268E-14 0.135E-15 -.153E+03   -.142E-27 0.830E-26 -.581E+01   0.273E-12 0.116E-10 -.726E+00
   -.210E-14 -.162E-12 -.528E+03   0.238E-14 -.687E-15 0.534E+03   -.376E-27 0.331E-27 -.582E+01   0.167E-11 0.398E-11 -.727E+00
   -.115E-13 0.939E-13 -.985E+03   0.200E-14 0.150E-14 0.992E+03   -.241E-26 -.361E-27 -.590E+01   0.546E-11 -.814E-12 -.726E+00
   0.395E-13 0.741E-13 -.122E+04   0.108E-14 -.225E-14 0.123E+04   -.573E-27 0.547E-27 -.432E+01   -.919E-12 0.465E-11 -.679E+00
   0.187E-14 0.119E-14 0.388E+03   0.273E-14 -.115E-14 -.382E+03   -.193E-27 -.755E-26 -.582E+01   -.874E-12 -.497E-11 -.726E+00
   0.417E-13 -.412E-13 -.757E+03   0.138E-14 -.119E-14 0.763E+03   0.785E-27 -.225E-26 -.577E+01   -.552E-11 0.159E-11 -.728E+00
   -.488E-14 -.357E-12 0.848E+03   0.319E-14 0.109E-14 -.841E+03   0.367E-26 -.736E-25 -.567E+01   -.465E-12 0.254E-11 -.674E+00
   0.451E-13 -.506E-12 0.106E+04   -.307E-14 -.175E-14 -.105E+04   -.133E-25 0.722E-26 -.549E+01   0.392E-11 0.464E-11 -.605E+00
   0.344E-13 0.517E-12 0.617E+03   0.453E-14 -.475E-15 -.610E+03   0.246E-26 -.342E-25 -.583E+01   0.448E-11 0.226E-11 -.725E+00
   -.585E-15 0.269E-13 -.161E+03   0.207E-15 -.114E-15 0.167E+03   -.208E-28 -.146E-27 -.600E+01   0.699E-12 0.521E-12 -.182E+00
   0.807E-14 0.117E-12 -.218E+03   -.464E-15 0.314E-15 0.224E+03   -.523E-30 0.220E-28 -.600E+01   -.821E-12 0.667E-12 -.183E+00
   0.612E-14 -.538E-13 -.103E+03   -.666E-15 0.382E-15 0.109E+03   -.173E-27 -.321E-28 -.600E+01   -.273E-13 -.473E-12 -.182E+00
   -.508E-15 0.239E-13 -.462E+02   0.733E-15 -.199E-15 0.521E+02   -.378E-28 -.346E-28 -.600E+01   -.453E-12 -.309E-11 -.181E+00
   -.666E-15 0.478E-13 -.364E+03   -.462E-15 0.167E-15 0.369E+03   -.781E-28 0.934E-28 -.589E+01   -.114E-12 -.802E-12 -.343E-01
   0.214E-17 -.149E-14 0.183E+03   -.106E-15 0.487E-15 -.177E+03   0.198E-28 0.636E-27 -.599E+01   -.590E-12 0.378E-12 -.185E+00
   0.592E-14 -.103E-12 0.111E+02   0.863E-15 0.292E-15 -.519E+01   -.393E-28 0.252E-27 -.600E+01   0.309E-12 0.369E-11 -.181E+00
   0.228E-15 -.478E-13 0.683E+02   0.678E-15 0.357E-15 -.624E+02   -.343E-29 0.243E-28 -.600E+01   -.249E-12 -.158E-11 -.181E+00
   0.794E-14 0.198E-13 0.239E+03   0.726E-15 -.822E-16 -.233E+03   -.704E-27 -.131E-27 -.603E+01   0.669E-12 0.742E-12 -.213E+00
   0.259E-14 -.598E-14 -.341E+03   -.420E-15 0.294E-15 0.347E+03   -.932E-28 0.242E-28 -.591E+01   0.200E-12 0.550E-12 -.145E+00
   -.276E-15 -.108E-12 -.275E+03   0.343E-15 0.517E-15 0.281E+03   -.667E-28 0.266E-27 -.600E+01   0.127E-11 -.743E-12 -.181E+00
   0.843E-14 0.366E-13 0.126E+03   0.653E-15 0.619E-15 -.120E+03   -.215E-27 0.257E-28 -.600E+01   0.628E-12 0.585E-12 -.181E+00
   -.453E-14 -.806E-13 -.768E+03   -.870E-14 -.267E-14 0.730E+03   -.380E-27 -.560E-28 0.385E+02   0.377E-11 0.384E-11 -.909E+00
   0.754E-13 0.202E-12 -.481E+03   -.235E-14 0.145E-14 0.444E+03   0.609E-29 0.111E-26 0.386E+02   -.995E-11 0.740E-12 -.910E+00
   0.665E-13 -.441E-12 0.663E+03   -.528E-14 -.458E-15 -.701E+03   -.129E-26 0.658E-26 0.386E+02   0.752E-13 0.697E-11 -.907E+00
   0.214E-14 0.354E-13 -.195E+03   -.233E-14 0.753E-15 0.158E+03   0.304E-26 0.457E-26 0.386E+02   -.221E-11 0.148E-11 -.909E+00
   -.128E-14 0.169E-12 -.132E+04   -.644E-14 -.113E-14 0.128E+04   -.532E-27 0.119E-26 0.379E+02   0.184E-12 -.584E-11 -.790E+00
   0.164E-14 0.226E-12 0.377E+03   -.460E-14 -.174E-14 -.415E+03   -.108E-27 -.528E-27 0.386E+02   -.189E-11 -.220E-10 -.907E+00
   0.710E-13 0.326E-12 0.124E+04   -.776E-14 -.131E-14 -.127E+04   0.122E-25 -.964E-26 0.385E+02   0.466E-11 -.244E-12 -.911E+00
   0.379E-14 0.123E-12 0.950E+03   0.220E-14 0.204E-14 -.987E+03   0.101E-26 -.149E-27 0.386E+02   -.352E-11 -.484E-11 -.910E+00
   0.823E-13 0.550E-12 0.173E+04   -.485E-14 -.158E-14 -.177E+04   0.188E-26 0.706E-27 0.426E+02   0.656E-11 0.329E-11 0.687E+00
   0.217E-14 0.189E-12 0.153E+04   0.853E-14 0.362E-14 -.157E+04   0.102E-24 0.231E-25 0.394E+02   0.839E-12 -.138E-11 -.538E+00
   0.683E-13 0.619E-12 0.909E+02   0.454E-14 0.353E-14 -.128E+03   0.124E-26 0.290E-27 0.386E+02   0.749E-11 0.205E-10 -.907E+00
   0.708E-13 -.156E-12 -.106E+04   0.772E-14 0.426E-14 0.102E+04   0.412E-27 -.316E-26 0.389E+02   -.634E-11 0.106E-10 -.902E+00
 -----------------------------------------------------------------------------------------------
   0.696E-12 0.634E-12 -.311E+03   0.782E-14 0.535E-14 -.227E-12   0.104E-24 -.810E-25 0.330E+03   0.117E-10 0.206E-10 -.191E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     45.47734        -0.000000     -0.000000      2.196761
      2.00932      2.37830     34.86178         0.000000      0.000000      0.153004
      0.00000      0.00000     32.73867         0.000000     -0.000000      0.152650
      2.00932      2.37830     30.61556         0.000000      0.000000      0.152656
      0.00000      0.00000     36.98489         0.000000     -0.000000      0.150907
      0.00000      0.00000     41.23112        -0.000000     -0.000000      0.170973
      2.00932      2.37830     43.35423        -0.000000     -0.000000      0.420787
      0.00000      0.00000     28.49245         0.000000      0.000000      0.152785
      2.00932      2.37830     39.10800         0.000000      0.000000      0.162939
      0.00000      0.00000     24.24622         0.000000     -0.000000      0.507982
      2.00932      2.37830     22.12311         0.000000      0.000000      2.350829
      2.00932      2.37830     26.36933        -0.000000     -0.000000      0.140703
      0.00000      0.00000     38.07731        -0.000000     -0.000000     -0.300976
      2.00932      2.37830     40.20042         0.000000      0.000000     -0.332217
      2.00932      2.37830     35.95420         0.000000     -0.000000     -0.306196
      0.00000      0.00000     33.83109         0.000000      0.000000     -0.304993
      0.00000      0.00000     46.56976        -0.000000     -0.000000     -0.623408
      0.00000      0.00000     25.33864        -0.000000     -0.000000     -0.288617
      2.00932      2.37830     31.70798         0.000000     -0.000000     -0.305106
      0.00000      0.00000     29.58487        -0.000000     -0.000000     -0.304931
      2.00932      2.37830     23.21553         0.000000     -0.000000     -0.204341
      2.00932      2.37830     44.44665        -0.000000      0.000000     -0.431369
      0.00000      0.00000     42.32354        -0.000000     -0.000000     -0.232815
      2.00932      2.37830     27.46176        -0.000000     -0.000000     -0.305525
      0.00000      0.00000     40.07119        -0.000000     -0.000000      0.113251
      2.00932      2.37830     37.94808         0.000000      0.000000      0.154605
      2.00932      2.37830     29.45563         0.000000      0.000000      0.152088
      0.00000      0.00000     35.82497         0.000000      0.000000      0.150967
      0.00000      0.00000     44.31742         0.000000     -0.000000     -1.442103
      0.00000      0.00000     31.57875         0.000000     -0.000000      0.151811
      2.00932      2.37830     25.20941        -0.000000     -0.000000      0.143360
      0.00000      0.00000     27.33252         0.000000      0.000000      0.152950
      2.00932      2.37830     20.96319        -0.000000     -0.000000     -2.326777
      0.00000      0.00000     23.08630        -0.000000     -0.000000     -0.362328
      2.00932      2.37830     33.70186         0.000000      0.000000      0.151763
      2.00932      2.37830     42.19430        -0.000000      0.000000      0.187931
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.008914


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -238.74303959 eV

  energy  without entropy=     -238.74303959  energy(sigma->0) =     -238.74303959
 


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


    POTLOK:  cpu time      0.4143: real time      0.4174


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


 writing wavefunctions
     LOOP+:  cpu time   1809.8839: real time   1825.3737
 -----------------------------------------------------------------------------
|                                                                             |
|           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:   -4.436778;  120.000000 electrons
         Band energy:-0.145027E+04;  BLOECHL correction:   -0.007643

 total amount of memory used by VASP MPI-rank0   209745. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      43582. kBytes
   fftplans  :      29811. kBytes
   grid      :      51663. kBytes
   one-center:         27. kBytes
   wavefun   :      54662. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1839.498
                            User time (sec):     1766.764
                          System time (sec):       72.734
                         Elapsed time (sec):     1855.702
  
                   Maximum memory used (kb):      617216.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       619449
                          Major page faults:          145
                 Voluntary context switches:         1489
