 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.10.21  09:16:38
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.01
   PREC = Accurate
   ISMEAR = 1
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01
   LVHAR = .TRUE.
   LVACPOTAV = T
   NGX = 120  	
   NGY = 144
   NGZ = 3780
   NGXF = 320 	
   NGYF = 384
   NGZF = 9520

 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  0.633-  15 1.09  19 1.16
   2  0.500  0.500  0.414-  14 1.09  21 1.16
   3  0.500  0.500  0.539-  11 1.09  17 1.16
   4  0.000  0.000  0.508-   9 1.09  20 1.16
   5  0.000  0.000  0.570-  12 1.09  23 1.16
   6  0.000  0.000  0.445-  10 1.09  22 1.16
   7  0.500  0.500  0.476-  16 1.09  18 1.16
   8  0.500  0.500  0.601-  13 1.09  24 1.16
   9  0.000  0.000  0.524-   4 1.09
  10  0.000  0.000  0.461-   6 1.09
  11  0.500  0.500  0.555-   3 1.09
  12  0.000  0.000  0.586-   5 1.09
  13  0.500  0.500  0.617-   8 1.09
  14  0.500  0.500  0.430-   2 1.09
  15  0.000  0.000  0.649-   1 1.09
  16  0.500  0.500  0.492-   7 1.09
  17  0.500  0.500  0.522-   3 1.16
  18  0.500  0.500  0.459-   7 1.16
  19  0.000  0.000  0.615-   1 1.16
  20  0.000  0.000  0.491-   4 1.16
  21  0.500  0.500  0.397-   2 1.16
  22  0.000  0.000  0.428-   6 1.16
  23  0.000  0.000  0.553-   5 1.16
  24  0.500  0.500  0.584-   8 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.1836383181
 C/A-ratio  =    16.9097927532
  
  Lattice vectors:
  
 A1 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  67.9542015015)


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 :    1298.9469

  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 67.954201501     0.000000000  0.000000000  0.014715794

  length of vectors
     4.018630062  4.756604528 67.954201501     0.248841019  0.210234001  0.014715794

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.632556798
     0.500000000  0.500000000  0.413853903
     0.500000000  0.500000000  0.538826986
     0.000000000  0.000000000  0.507583715
     0.000000000  0.000000000  0.570070257
     0.000000000  0.000000000  0.445097174
     0.500000000  0.500000000  0.476340444
     0.500000000  0.500000000  0.601313527
     0.000000000  0.000000000  0.523659556
     0.000000000  0.000000000  0.461173014
     0.500000000  0.500000000  0.554902826
     0.000000000  0.000000000  0.586146097
     0.500000000  0.500000000  0.617389368
     0.500000000  0.500000000  0.429929743
     0.000000000  0.000000000  0.648632638
     0.500000000  0.500000000  0.492416285
     0.500000000  0.500000000  0.521757802
     0.500000000  0.500000000  0.459271261
     0.000000000  0.000000000  0.615487615
     0.000000000  0.000000000  0.490514532
     0.500000000  0.500000000  0.396784719
     0.000000000  0.000000000  0.428027990
     0.000000000  0.000000000  0.553001073
     0.500000000  0.500000000  0.584244344

  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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    9    9    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.027649002  0.000000000  0.000000000     0.111111111  0.000000000  0.000000000
     0.000000000  0.023359333  0.000000000     0.000000000  0.111111111  0.000000000
     0.000000000  0.000000000  0.014715794     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.027649002  0.023359333  0.014715794

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     25 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.111111  0.000000  0.000000      2.000000
  0.222222  0.000000  0.000000      2.000000
  0.333333  0.000000  0.000000      2.000000
  0.444444  0.000000  0.000000      2.000000
  0.000000  0.111111  0.000000      2.000000
  0.111111  0.111111  0.000000      4.000000
  0.222222  0.111111  0.000000      4.000000
  0.333333  0.111111  0.000000      4.000000
  0.444444  0.111111  0.000000      4.000000
  0.000000  0.222222  0.000000      2.000000
  0.111111  0.222222  0.000000      4.000000
  0.222222  0.222222  0.000000      4.000000
  0.333333  0.222222  0.000000      4.000000
  0.444444  0.222222  0.000000      4.000000
  0.000000  0.333333  0.000000      2.000000
  0.111111  0.333333  0.000000      4.000000
  0.222222  0.333333  0.000000      4.000000
  0.333333  0.333333  0.000000      4.000000
  0.444444  0.333333  0.000000      4.000000
  0.000000  0.444444  0.000000      2.000000
  0.111111  0.444444  0.000000      4.000000
  0.222222  0.444444  0.000000      4.000000
  0.333333  0.444444  0.000000      4.000000
  0.444444  0.444444  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.027649  0.000000  0.000000      2.000000
  0.055298  0.000000  0.000000      2.000000
  0.082947  0.000000  0.000000      2.000000
  0.110596  0.000000  0.000000      2.000000
  0.000000  0.023359  0.000000      2.000000
  0.027649  0.023359  0.000000      4.000000
  0.055298  0.023359  0.000000      4.000000
  0.082947  0.023359  0.000000      4.000000
  0.110596  0.023359  0.000000      4.000000
  0.000000  0.046719  0.000000      2.000000
  0.027649  0.046719  0.000000      4.000000
  0.055298  0.046719  0.000000      4.000000
  0.082947  0.046719  0.000000      4.000000
  0.110596  0.046719  0.000000      4.000000
  0.000000  0.070078  0.000000      2.000000
  0.027649  0.070078  0.000000      4.000000
  0.055298  0.070078  0.000000      4.000000
  0.082947  0.070078  0.000000      4.000000
  0.110596  0.070078  0.000000      4.000000
  0.000000  0.093437  0.000000      2.000000
  0.027649  0.093437  0.000000      4.000000
  0.055298  0.093437  0.000000      4.000000
  0.082947  0.093437  0.000000      4.000000
  0.110596  0.093437  0.000000      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     25   k-points in BZ     NKDIM =     25   number of bands    NBANDS=     56
   number of dos      NEDOS =    301   number of ions     NIONS =     24
   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= ******
   dimension x,y,z NGX =   120 NGY =  144 NGZ = 3780
   dimension x,y,z NGXF=   320 NGYF=  384 NGZF= 9600
   support grid    NGXF=   320 NGYF=  384 NGZF= 9600
   ions per type =               8   8   8
   NGX,Y,Z   is equivalent  to a cutoff of  49.64, 50.33, 92.48 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of 132.38,134.21,234.86 a.u.

 Based on PREC, I would recommend the following setting:
   dimension x,y,z NGX =    40 NGY =   48 NGZ =  672

 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 11.64166.22*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 =      80.0000    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 =     1;   SIGMA  =   0.01  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 =  0.45E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      54.12       365.24
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.646509  1.221724  5.686874  0.417973
  Thomas-Fermi vector in A             =   1.714514
 
 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        =      T    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 =      F    correct potential (dipole corrections)
   IDIPOL =      0    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            16
 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.01


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


  energy-cutoff  :      900.00
  volume of cell :     1298.95
      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 67.954201501     0.000000000  0.000000000  0.014715794

  length of vectors
     4.018630062  4.756604528 67.954201501     0.248841019  0.210234001  0.014715794


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1298.95
      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 67.954201501     0.000000000  0.000000000  0.014715794

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.012
   0.02764900  0.00000000  0.00000000       0.025
   0.05529800  0.00000000  0.00000000       0.025
   0.08294701  0.00000000  0.00000000       0.025
   0.11059601  0.00000000  0.00000000       0.025
   0.00000000  0.02335933  0.00000000       0.025
   0.02764900  0.02335933  0.00000000       0.049
   0.05529800  0.02335933  0.00000000       0.049
   0.08294701  0.02335933  0.00000000       0.049
   0.11059601  0.02335933  0.00000000       0.049
   0.00000000  0.04671867  0.00000000       0.025
   0.02764900  0.04671867  0.00000000       0.049
   0.05529800  0.04671867  0.00000000       0.049
   0.08294701  0.04671867  0.00000000       0.049
   0.11059601  0.04671867  0.00000000       0.049
   0.00000000  0.07007800  0.00000000       0.025
   0.02764900  0.07007800  0.00000000       0.049
   0.05529800  0.07007800  0.00000000       0.049
   0.08294701  0.07007800  0.00000000       0.049
   0.11059601  0.07007800  0.00000000       0.049
   0.00000000  0.09343733  0.00000000       0.025
   0.02764900  0.09343733  0.00000000       0.049
   0.05529800  0.09343733  0.00000000       0.049
   0.08294701  0.09343733  0.00000000       0.049
   0.11059601  0.09343733  0.00000000       0.049
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.012
   0.11111111  0.00000000  0.00000000       0.025
   0.22222222  0.00000000  0.00000000       0.025
   0.33333333  0.00000000  0.00000000       0.025
   0.44444444  0.00000000  0.00000000       0.025
   0.00000000  0.11111111  0.00000000       0.025
   0.11111111  0.11111111  0.00000000       0.049
   0.22222222  0.11111111  0.00000000       0.049
   0.33333333  0.11111111  0.00000000       0.049
   0.44444444  0.11111111  0.00000000       0.049
   0.00000000  0.22222222  0.00000000       0.025
   0.11111111  0.22222222  0.00000000       0.049
   0.22222222  0.22222222  0.00000000       0.049
   0.33333333  0.22222222  0.00000000       0.049
   0.44444444  0.22222222  0.00000000       0.049
   0.00000000  0.33333333  0.00000000       0.025
   0.11111111  0.33333333  0.00000000       0.049
   0.22222222  0.33333333  0.00000000       0.049
   0.33333333  0.33333333  0.00000000       0.049
   0.44444444  0.33333333  0.00000000       0.049
   0.00000000  0.44444444  0.00000000       0.025
   0.11111111  0.44444444  0.00000000       0.049
   0.22222222  0.44444444  0.00000000       0.049
   0.33333333  0.44444444  0.00000000       0.049
   0.44444444  0.44444444  0.00000000       0.049
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.63255680
   0.50000000  0.50000000  0.41385390
   0.50000000  0.50000000  0.53882699
   0.00000000  0.00000000  0.50758372
   0.00000000  0.00000000  0.57007026
   0.00000000  0.00000000  0.44509717
   0.50000000  0.50000000  0.47634044
   0.50000000  0.50000000  0.60131353
   0.00000000  0.00000000  0.52365956
   0.00000000  0.00000000  0.46117301
   0.50000000  0.50000000  0.55490283
   0.00000000  0.00000000  0.58614610
   0.50000000  0.50000000  0.61738937
   0.50000000  0.50000000  0.42992974
   0.00000000  0.00000000  0.64863264
   0.50000000  0.50000000  0.49241628
   0.50000000  0.50000000  0.52175780
   0.50000000  0.50000000  0.45927126
   0.00000000  0.00000000  0.61548761
   0.00000000  0.00000000  0.49051453
   0.50000000  0.50000000  0.39678472
   0.00000000  0.00000000  0.42802799
   0.00000000  0.00000000  0.55300107
   0.50000000  0.50000000  0.58424434
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000 42.98489212
   2.00931503  2.37830226 28.12311152
   2.00931503  2.37830226 36.61555758
   0.00000000  0.00000000 34.49244606
   0.00000000  0.00000000 38.73866909
   0.00000000  0.00000000 30.24622303
   2.00931503  2.37830226 32.36933455
   2.00931503  2.37830226 40.86178061
   0.00000000  0.00000000 35.58486696
   0.00000000  0.00000000 31.33864392
   2.00931503  2.37830226 37.70797847
   0.00000000  0.00000000 39.83108999
   2.00931503  2.37830226 41.95420150
   2.00931503  2.37830226 29.21553241
   0.00000000  0.00000000 44.07731302
   2.00931503  2.37830226 33.46175544
   2.00931503  2.37830226 35.45563484
   2.00931503  2.37830226 31.20941181
   0.00000000  0.00000000 41.82496938
   0.00000000  0.00000000 33.33252332
   2.00931503  2.37830226 26.96318878
   0.00000000  0.00000000 29.08630029
   0.00000000  0.00000000 37.57874635
   2.00931503  2.37830226 39.70185787
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   79705
 k-point   2 :   0.1111 0.0000 0.0000  plane waves:   79599
 k-point   3 :   0.2222 0.0000 0.0000  plane waves:   79664
 k-point   4 :   0.3333 0.0000 0.0000  plane waves:   79760
 k-point   5 :   0.4444 0.0000 0.0000  plane waves:   79734
 k-point   6 :   0.0000 0.1111 0.0000  plane waves:   79611
 k-point   7 :   0.1111 0.1111 0.0000  plane waves:   79631
 k-point   8 :   0.2222 0.1111 0.0000  plane waves:   79670
 k-point   9 :   0.3333 0.1111 0.0000  plane waves:   79754
 k-point  10 :   0.4444 0.1111 0.0000  plane waves:   79742
 k-point  11 :   0.0000 0.2222 0.0000  plane waves:   79521
 k-point  12 :   0.1111 0.2222 0.0000  plane waves:   79639
 k-point  13 :   0.2222 0.2222 0.0000  plane waves:   79627
 k-point  14 :   0.3333 0.2222 0.0000  plane waves:   79660
 k-point  15 :   0.4444 0.2222 0.0000  plane waves:   79712
 k-point  16 :   0.0000 0.3333 0.0000  plane waves:   79561
 k-point  17 :   0.1111 0.3333 0.0000  plane waves:   79546
 k-point  18 :   0.2222 0.3333 0.0000  plane waves:   79585
 k-point  19 :   0.3333 0.3333 0.0000  plane waves:   79629
 k-point  20 :   0.4444 0.3333 0.0000  plane waves:   79650
 k-point  21 :   0.0000 0.4444 0.0000  plane waves:   79664
 k-point  22 :   0.1111 0.4444 0.0000  plane waves:   79540
 k-point  23 :   0.2222 0.4444 0.0000  plane waves:   79502
 k-point  24 :   0.3333 0.4444 0.0000  plane waves:   79607
 k-point  25 :   0.4444 0.4444 0.0000  plane waves:   79694

 maximum and minimum number of plane-waves per node :     10018     9903

 maximum number of plane-waves:     79760
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   11   IZMAX=  166
   IXMIN=  -10   IYMIN=  -12   IZMIN= -166


 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  4260226. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      51922. kBytes
   fftplans  :    1435780. kBytes
   grid      :    2686291. kBytes
   one-center:          9. kBytes
   wavefun   :      56224. kBytes
 
     INWAV:  cpu time     11.7686: real time     11.8316
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 23   NGZ =333
  (NGX  =320   NGY  =384   NGZ  =***)
  gives a total of 145521 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      80.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         42467 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.162
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 1x 1x15

    FEWALD:  cpu time      0.0026: real time      0.0026


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




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


    POTLOK:  cpu time     14.5991: real time     14.7233
    SETDIJ:  cpu time      0.1398: real time      0.1410
     EDDAV:  cpu time    153.5534: real time    155.3985
       DOS:  cpu time      0.0027: real time      0.0033
    CHARGE:  cpu time     22.2806: real time     22.4485
    MIXING:  cpu time      0.5813: real time      0.5853
    --------------------------------------------
      LOOP:  cpu time    191.1569: real time    193.2999

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.1744552E+03  (-0.5391859E+01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.7288051 magnetization 

 Broyden mixing:
  rms(total) = 0.23578E+01    rms(broyden)= 0.23578E+01
  rms(prec ) = 0.23776E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97081.31319389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       270.46850343
  PAW double counting   =      2524.71044342    -2538.86458490
  entropy T*S    EENTRO =         0.00002348
  eigenvalues    EBANDS =     -1240.89904095
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.45518136 eV

  energy without entropy =     -174.45520484  energy(sigma->0) =     -174.45518918


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




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


    POTLOK:  cpu time     14.8285: real time     14.9478
    SETDIJ:  cpu time      0.1387: real time      0.1395
     EDDAV:  cpu time    154.3548: real time    155.6169
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     22.2574: real time     22.4291
    MIXING:  cpu time      0.6185: real time      0.6227
    --------------------------------------------
      LOOP:  cpu time    192.1993: real time    193.7574

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.1273910E+02  (-0.2344676E+01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.4754256 magnetization 

 Broyden mixing:
  rms(total) = 0.12805E+01    rms(broyden)= 0.12805E+01
  rms(prec ) = 0.12913E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4918
  1.4918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97211.47829031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       278.79894845
  PAW double counting   =      4019.01974538    -4034.72377262
  entropy T*S    EENTRO =         0.00002228
  eigenvalues    EBANDS =     -1104.77540593
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -161.71608471 eV

  energy without entropy =     -161.71610699  energy(sigma->0) =     -161.71609214


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




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


    POTLOK:  cpu time     14.8258: real time     14.9329
    SETDIJ:  cpu time      0.1406: real time      0.1414
     EDDAV:  cpu time    160.6002: real time    161.9687
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time     22.3502: real time     22.5112
    MIXING:  cpu time      0.4995: real time      0.5026
    --------------------------------------------
      LOOP:  cpu time    198.4168: real time    200.0574

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.2789656E+01  (-0.9758592E+00)
 number of electron      80.0000000 magnetization 
 augmentation part        2.4207986 magnetization 

 Broyden mixing:
  rms(total) = 0.56784E+00    rms(broyden)= 0.56784E+00
  rms(prec ) = 0.58418E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4932
  0.9893  1.9971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97283.97844710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.65239502
  PAW double counting   =      5796.55238652    -5813.17399840
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1033.42143296
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.92642888 eV

  energy without entropy =     -158.92642888  energy(sigma->0) =     -158.92642888


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




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


    POTLOK:  cpu time     14.8218: real time     14.9335
    SETDIJ:  cpu time      0.1414: real time      0.1422
     EDDAV:  cpu time    159.8880: real time    161.3136
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time     22.3036: real time     22.4600
    MIXING:  cpu time      0.5485: real time      0.5520
    --------------------------------------------
      LOOP:  cpu time    197.7044: real time    199.4023

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.4768876E+00  (-0.1128230E+00)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3479614 magnetization 

 Broyden mixing:
  rms(total) = 0.20386E+00    rms(broyden)= 0.20386E+00
  rms(prec ) = 0.23746E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4484
  2.1535  1.3477  0.8441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97303.58381533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.95572603
  PAW double counting   =      6854.04145335    -6870.87687221
  entropy T*S    EENTRO =         0.00002690
  eigenvalues    EBANDS =     -1014.42872802
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.44954124 eV

  energy without entropy =     -158.44956814  energy(sigma->0) =     -158.44955021


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




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


    POTLOK:  cpu time     14.8280: real time     14.9359
    SETDIJ:  cpu time      0.1416: real time      0.1431
     EDDAV:  cpu time    160.8962: real time    162.2840
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     22.2506: real time     22.4038
    MIXING:  cpu time      0.5948: real time      0.5987
    --------------------------------------------
      LOOP:  cpu time    198.7120: real time    200.3663

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.3326226E+00  (-0.1430066E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3391871 magnetization 

 Broyden mixing:
  rms(total) = 0.81223E-01    rms(broyden)= 0.81223E-01
  rms(prec ) = 0.14157E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4279
  2.1838  1.6939  0.9170  0.9170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97303.10080465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.92368649
  PAW double counting   =      7162.22576043    -7178.93782788
  entropy T*S    EENTRO =         0.00002873
  eigenvalues    EBANDS =     -1014.67042985
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.11691869 eV

  energy without entropy =     -158.11694742  energy(sigma->0) =     -158.11692827


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




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


    POTLOK:  cpu time     14.8190: real time     14.9316
    SETDIJ:  cpu time      0.1493: real time      0.1503
     EDDAV:  cpu time    164.7973: real time    166.1207
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time     22.2432: real time     22.4141
    MIXING:  cpu time      0.5810: real time      0.5886
    --------------------------------------------
      LOOP:  cpu time    202.5906: real time    204.2062

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.2638771E+00  (-0.6611654E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3447214 magnetization 

 Broyden mixing:
  rms(total) = 0.53256E-01    rms(broyden)= 0.53256E-01
  rms(prec ) = 0.12393E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4598
  2.2536  1.6561  1.6561  0.8666  0.8666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97303.68000588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.85921968
  PAW double counting   =      7226.13450165    -7242.76337669
  entropy T*S    EENTRO =         0.00003076
  eigenvalues    EBANDS =     -1013.84607917
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.85304162 eV

  energy without entropy =     -157.85307238  energy(sigma->0) =     -157.85305187


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




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


    POTLOK:  cpu time     14.8246: real time     14.9424
    SETDIJ:  cpu time      0.1390: real time      0.1439
     EDDAV:  cpu time    165.7253: real time    167.0823
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     22.2213: real time     22.3859
    MIXING:  cpu time      0.6147: real time      0.6186
    --------------------------------------------
      LOOP:  cpu time    203.5259: real time    205.1742

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) : 0.3411541E+00  (-0.2958503E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3382600 magnetization 

 Broyden mixing:
  rms(total) = 0.44943E-01    rms(broyden)= 0.44943E-01
  rms(prec ) = 0.11464E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5068
  2.5821  2.2552  1.5480  1.0868  0.7845  0.7845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97308.69978495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.00235817
  PAW double counting   =      7225.59125047    -7242.19621886
  entropy T*S    EENTRO =         0.00003317
  eigenvalues    EBANDS =     -1008.65219359
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.51188755 eV

  energy without entropy =     -157.51192072  energy(sigma->0) =     -157.51189860


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




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


    POTLOK:  cpu time     14.8446: real time     14.9529
    SETDIJ:  cpu time      0.1427: real time      0.1435
     EDDAV:  cpu time    174.2554: real time    175.7467
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     23.8084: real time     23.9789
    MIXING:  cpu time      0.5779: real time      0.5823
    --------------------------------------------
      LOOP:  cpu time    213.6300: real time    215.4053

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) :-0.6360311E+00  (-0.1688033E-01)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2618588 magnetization 

 Broyden mixing:
  rms(total) = 0.12529E+01    rms(broyden)= 0.12529E+01
  rms(prec ) = 0.14910E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2913
  2.5916  2.2317  1.5558  1.0819  0.7848  0.7848  0.0082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97316.62669107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.05545005
  PAW double counting   =      7215.55439369    -7232.08439281
  entropy T*S    EENTRO =         0.00016043
  eigenvalues    EBANDS =     -1001.48950699
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.14791865 eV

  energy without entropy =     -158.14807908  energy(sigma->0) =     -158.14797212


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




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


    POTLOK:  cpu time     14.8186: real time     14.9369
    SETDIJ:  cpu time      0.1411: real time      0.1435
     EDDAV:  cpu time    158.0097: real time    159.3310
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     22.6846: real time     22.8487
    MIXING:  cpu time      0.6227: real time      0.6343
    --------------------------------------------
      LOOP:  cpu time    196.2781: real time    197.8957

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.1142121E+01  (-0.3168416E+00)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3378541 magnetization 

 Broyden mixing:
  rms(total) = 0.51786E-01    rms(broyden)= 0.51659E-01
  rms(prec ) = 0.10716E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2142
  2.6685  2.2240  1.4756  1.1102  0.8028  0.8028  0.5778  0.0522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97313.52297545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.97077305
  PAW double counting   =      7206.05649911    -7222.60241099
  entropy T*S    EENTRO =        -0.00001609
  eigenvalues    EBANDS =     -1003.35033535
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.00579767 eV

  energy without entropy =     -157.00578159  energy(sigma->0) =     -157.00579231


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




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


    POTLOK:  cpu time     15.2064: real time     15.3186
    SETDIJ:  cpu time      0.1414: real time      0.1423
     EDDAV:  cpu time    154.2898: real time    155.5424
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time     23.5077: real time     23.6860
    MIXING:  cpu time      0.5865: real time      0.5910
    --------------------------------------------
      LOOP:  cpu time    193.7326: real time    195.2812

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.8903750E-02  (-0.7082536E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2989370 magnetization 

 Broyden mixing:
  rms(total) = 0.41882E+00    rms(broyden)= 0.41882E+00
  rms(prec ) = 0.49719E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0811
  2.6598  2.2290  1.4750  1.1082  0.7967  0.7967  0.5615  0.0676  0.0352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97314.93913412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.86100201
  PAW double counting   =      7207.41656469    -7223.95451856
  entropy T*S    EENTRO =        -0.00011757
  eigenvalues    EBANDS =     -1001.84116591
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.01470142 eV

  energy without entropy =     -157.01458385  energy(sigma->0) =     -157.01466223


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




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


    POTLOK:  cpu time     14.8266: real time     14.9346
    SETDIJ:  cpu time      0.1399: real time      0.1407
     EDDAV:  cpu time    154.7199: real time    156.0661
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     23.4289: real time     23.6074
    MIXING:  cpu time      0.5960: real time      0.5998
    --------------------------------------------
      LOOP:  cpu time    193.7126: real time    195.3498

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.9079659E-01  (-0.6017652E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3181387 magnetization 

 Broyden mixing:
  rms(total) = 0.20658E+00    rms(broyden)= 0.20657E+00
  rms(prec ) = 0.22486E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9807
  2.6610  2.2261  1.4767  1.1075  0.7978  0.7978  0.5653  0.0501  0.0626  0.0626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97314.23072919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.83392406
  PAW double counting   =      7204.48802114    -7221.02802708
  entropy T*S    EENTRO =        -0.00013688
  eigenvalues    EBANDS =     -1002.42962492
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.92390483 eV

  energy without entropy =     -156.92376795  energy(sigma->0) =     -156.92385920


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




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


    POTLOK:  cpu time     14.8283: real time     14.9440
    SETDIJ:  cpu time      0.1417: real time      0.1425
     EDDAV:  cpu time    169.4205: real time    170.8141
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time     23.2273: real time     23.3989
    MIXING:  cpu time      0.5724: real time      0.5786
    --------------------------------------------
      LOOP:  cpu time    208.1911: real time    209.8789

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) : 0.6251487E-02  (-0.8143993E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3246072 magnetization 

 Broyden mixing:
  rms(total) = 0.13765E+00    rms(broyden)= 0.13764E+00
  rms(prec ) = 0.14263E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0050
  2.4446  2.2588  1.5210  0.8062  0.8062  1.0416  0.7374  0.7374  0.3500  0.3039
  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97313.76203643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.81844059
  PAW double counting   =      7201.70828478    -7218.24717022
  entropy T*S    EENTRO =        -0.00009005
  eigenvalues    EBANDS =     -1002.87775007
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.91765334 eV

  energy without entropy =     -156.91756330  energy(sigma->0) =     -156.91762333


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




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


    POTLOK:  cpu time     14.8304: real time     14.9453
    SETDIJ:  cpu time      0.1424: real time      0.1433
     EDDAV:  cpu time    159.1241: real time    160.4239
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     22.3771: real time     22.5335
    MIXING:  cpu time      0.4966: real time      0.4999
    --------------------------------------------
      LOOP:  cpu time    196.9715: real time    198.5468

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.9847857E-01  (-0.1244608E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3421691 magnetization 

 Broyden mixing:
  rms(total) = 0.91983E-01    rms(broyden)= 0.91977E-01
  rms(prec ) = 0.13294E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0751
  2.3152  1.6311  1.6311  1.8256  1.8256  1.0043  0.7733  0.7733  0.3897  0.3423
  0.3423  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97311.49585901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.73691910
  PAW double counting   =      7195.97652812    -7212.52798158
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1005.14840659
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.01613191 eV

  energy without entropy =     -157.01613191  energy(sigma->0) =     -157.01613191


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




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


    POTLOK:  cpu time     14.8294: real time     14.9430
    SETDIJ:  cpu time      0.3566: real time      0.3594
     EDDAV:  cpu time    155.7710: real time    157.1365
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     22.2571: real time     22.4186
    MIXING:  cpu time      0.5916: real time      0.5955
    --------------------------------------------
      LOOP:  cpu time    193.8065: real time    195.4538

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.5458692E-01  (-0.2176328E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3421898 magnetization 

 Broyden mixing:
  rms(total) = 0.10799E+00    rms(broyden)= 0.10799E+00
  rms(prec ) = 0.14534E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2772
  3.1038  3.1038  2.3222  1.7948  1.7948  0.4002  1.0089  0.7372  0.7372  0.7142
  0.5083  0.3310  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97311.48732821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.69306935
  PAW double counting   =      7194.11604099    -7210.68504678
  entropy T*S    EENTRO =         0.00002624
  eigenvalues    EBANDS =     -1005.15014847
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.07071884 eV

  energy without entropy =     -157.07074507  energy(sigma->0) =     -157.07072758


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




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


    POTLOK:  cpu time     14.8273: real time     14.9421
    SETDIJ:  cpu time      0.1419: real time      0.1429
     EDDAV:  cpu time    157.2266: real time    158.5082
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     22.2484: real time     22.4156
    MIXING:  cpu time      0.5868: real time      0.5924
    --------------------------------------------
      LOOP:  cpu time    195.0321: real time    196.6022

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.4241082E-01  (-0.2345267E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3427729 magnetization 

 Broyden mixing:
  rms(total) = 0.12825E+00    rms(broyden)= 0.12825E+00
  rms(prec ) = 0.16169E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4280
  4.1069  4.1069  2.3509  2.3509  1.4535  0.4020  1.1041  0.8824  0.8824  0.7695
  0.7695  0.4215  0.3446  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97312.37923271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.66755088
  PAW double counting   =      7191.17183409    -7207.74627016
  entropy T*S    EENTRO =         0.00002518
  eigenvalues    EBANDS =     -1004.26970498
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.11312966 eV

  energy without entropy =     -157.11315483  energy(sigma->0) =     -157.11313805


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




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


    POTLOK:  cpu time     14.8703: real time     14.9843
    SETDIJ:  cpu time      0.1363: real time      0.1372
     EDDAV:  cpu time    150.9273: real time    152.1667
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time     22.2899: real time     22.4669
    MIXING:  cpu time      0.6113: real time      0.6168
    --------------------------------------------
      LOOP:  cpu time    188.8358: real time    190.3728

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.6385297E-01  (-0.9057204E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3433755 magnetization 

 Broyden mixing:
  rms(total) = 0.13895E+00    rms(broyden)= 0.13895E+00
  rms(prec ) = 0.17104E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5299
  4.8600  4.8600  2.4656  2.2396  1.4616  1.4616  0.4024  1.0192  1.0192  0.7673
  0.7673  0.8019  0.4339  0.3416  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97313.09895517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.64849324
  PAW double counting   =      7191.27869944    -7207.84493872
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1003.60294945
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.17698263 eV

  energy without entropy =     -157.17698263  energy(sigma->0) =     -157.17698263


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




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


    POTLOK:  cpu time     14.8849: real time     14.9936
    SETDIJ:  cpu time      0.1410: real time      0.1422
     EDDAV:  cpu time    155.4593: real time    156.6920
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time     22.2915: real time     22.4482
    MIXING:  cpu time      0.5610: real time      0.5654
    --------------------------------------------
      LOOP:  cpu time    193.3386: real time    194.8422

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.6257393E-01  (-0.6061036E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3446520 magnetization 

 Broyden mixing:
  rms(total) = 0.15296E+00    rms(broyden)= 0.15296E+00
  rms(prec ) = 0.18341E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5924
  5.5213  5.5213  2.3576  2.2512  1.6167  1.6167  0.4025  1.1570  0.9693  0.8610
  0.8610  0.7604  0.7604  0.4329  0.3419  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97313.78000542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.64089638
  PAW double counting   =      7194.61250547    -7211.18190416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1002.97371686
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.23955655 eV

  energy without entropy =     -157.23955655  energy(sigma->0) =     -157.23955655


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




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


    POTLOK:  cpu time     14.8670: real time     14.9715
    SETDIJ:  cpu time      0.1427: real time      0.1435
     EDDAV:  cpu time    150.0758: real time    151.4482
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     22.2527: real time     22.4069
    MIXING:  cpu time      0.6170: real time      0.6221
    --------------------------------------------
      LOOP:  cpu time    187.9565: real time    189.5935

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.7127001E-01  (-0.4378784E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3454427 magnetization 

 Broyden mixing:
  rms(total) = 0.17042E+00    rms(broyden)= 0.17042E+00
  rms(prec ) = 0.19897E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6041
  5.7695  5.7695  2.4087  2.4087  1.6870  1.4669  1.4669  0.4026  1.1010  0.8478
  0.8478  0.7584  0.7584  0.7539  0.4331  0.3418  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97314.72597950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.65273069
  PAW double counting   =      7193.91908291    -7210.49486719
  entropy T*S    EENTRO =         0.00002418
  eigenvalues    EBANDS =     -1002.10448571
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.31082657 eV

  energy without entropy =     -157.31085075  energy(sigma->0) =     -157.31083463


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




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


    POTLOK:  cpu time     14.8796: real time     14.9897
    SETDIJ:  cpu time      0.1413: real time      0.1426
     EDDAV:  cpu time    155.3706: real time    156.6373
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     22.2499: real time     22.4224
    MIXING:  cpu time      0.6064: real time      0.6103
    --------------------------------------------
      LOOP:  cpu time    193.2490: real time    194.8034

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.3341771E-01  (-0.5393326E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3459470 magnetization 

 Broyden mixing:
  rms(total) = 0.19182E+00    rms(broyden)= 0.19182E+00
  rms(prec ) = 0.21804E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5208
  5.7500  5.7500  2.4101  2.4101  1.7366  1.4465  1.4465  0.4026  1.1098  0.8450
  0.8450  0.7595  0.7595  0.7412  0.4331  0.3418  0.0472  0.1400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97315.40638672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.65803800
  PAW double counting   =      7191.24433265    -7207.82237164
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1001.46052461
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.34424427 eV

  energy without entropy =     -157.34424427  energy(sigma->0) =     -157.34424427


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




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


    POTLOK:  cpu time     14.8904: real time     14.9996
    SETDIJ:  cpu time      0.1420: real time      0.1429
     EDDAV:  cpu time    157.2504: real time    158.5466
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time     22.2816: real time     22.4367
    MIXING:  cpu time      0.5954: real time      0.5998
    --------------------------------------------
      LOOP:  cpu time    195.1606: real time    196.7265

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.1760351E-01  (-0.1186970E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3461237 magnetization 

 Broyden mixing:
  rms(total) = 0.19879E+00    rms(broyden)= 0.19879E+00
  rms(prec ) = 0.22438E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4993
  5.8051  5.8051  2.4030  2.4030  1.7423  1.5087  1.5087  0.6032  0.4026  1.1028
  0.8435  0.8435  0.7628  0.7628  0.7570  0.3419  0.4331  0.4098  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97315.32788859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.65541522
  PAW double counting   =      7190.61182605    -7207.19025752
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1001.55361098
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.36184778 eV

  energy without entropy =     -157.36184778  energy(sigma->0) =     -157.36184778


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




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


    POTLOK:  cpu time     14.8870: real time     14.9944
    SETDIJ:  cpu time      0.1412: real time      0.1420
     EDDAV:  cpu time    147.0795: real time    148.4544
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     22.2836: real time     22.4384
    MIXING:  cpu time      0.5553: real time      0.5593
    --------------------------------------------
      LOOP:  cpu time    184.9476: real time    186.5897

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.1918859E-02  (-0.1016494E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3460744 magnetization 

 Broyden mixing:
  rms(total) = 0.19966E+00    rms(broyden)= 0.19966E+00
  rms(prec ) = 0.22517E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6126
  5.8091  5.8091  2.7663  2.4496  2.4496  1.7210  1.6448  1.6448  0.4026  1.0510
  0.9232  0.9232  0.8220  0.8220  0.7242  0.7340  0.7340  0.4331  0.3418  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97315.60035374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.65764176
  PAW double counting   =      7190.95722655    -7207.53659982
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1001.28434944
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.36376664 eV

  energy without entropy =     -157.36376664  energy(sigma->0) =     -157.36376664


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




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


    POTLOK:  cpu time     14.8715: real time     14.9743
    SETDIJ:  cpu time      0.1397: real time      0.1405
     EDDAV:  cpu time    169.6401: real time    171.0048
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     22.2579: real time     22.4153
    MIXING:  cpu time      0.5898: real time      0.5945
    --------------------------------------------
      LOOP:  cpu time    207.5001: real time    209.1305

 eigenvalue-minimisations  :  3912
 total energy-change (2. order) : 0.6180536E-01  (-0.3092938E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3445539 magnetization 

 Broyden mixing:
  rms(total) = 0.18283E+00    rms(broyden)= 0.18283E+00
  rms(prec ) = 0.20974E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6302
  5.7921  5.7921  4.0598  2.5099  2.5099  1.8763  1.6011  1.6011  0.4026  1.0675
  0.9823  0.9823  0.7640  0.7640  0.7491  0.7024  0.7024  0.3418  0.4331  0.5522
  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97316.73091098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.66581158
  PAW double counting   =      7193.35351491    -7209.93232769
  entropy T*S    EENTRO =         0.00002504
  eigenvalues    EBANDS =     -1000.10074219
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.30196128 eV

  energy without entropy =     -157.30198632  energy(sigma->0) =     -157.30196963


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




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


    POTLOK:  cpu time     14.8705: real time     14.9851
    SETDIJ:  cpu time      0.1418: real time      0.1426
     EDDAV:  cpu time    156.2558: real time    157.5237
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     22.3557: real time     22.5113
    MIXING:  cpu time      0.4995: real time      0.5032
    --------------------------------------------
      LOOP:  cpu time    194.1244: real time    195.6669

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.1792758E-01  (-0.1088397E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3445058 magnetization 

 Broyden mixing:
  rms(total) = 0.17727E+00    rms(broyden)= 0.17727E+00
  rms(prec ) = 0.20469E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5729
  5.7898  5.7898  4.1718  2.5324  2.5324  1.7302  1.6944  1.6944  0.4026  1.0609
  0.9720  0.9720  0.7637  0.7651  0.7651  0.6632  0.6632  0.5437  0.4330  0.3418
  0.0472  0.2766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97317.03772415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.66818579
  PAW double counting   =      7193.88017514    -7210.45831185
  entropy T*S    EENTRO =         0.00002462
  eigenvalues    EBANDS =      -999.77905131
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.28403371 eV

  energy without entropy =     -157.28405833  energy(sigma->0) =     -157.28404191


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




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


    POTLOK:  cpu time     14.9038: real time     15.0097
    SETDIJ:  cpu time      0.1426: real time      0.1437
     EDDAV:  cpu time    169.3561: real time    170.7050
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     22.3295: real time     22.4858
    MIXING:  cpu time      0.5021: real time      0.5052
    --------------------------------------------
      LOOP:  cpu time    207.2350: real time    208.8504

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.6272321E-01  (-0.1213711E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3430337 magnetization 

 Broyden mixing:
  rms(total) = 0.17003E+00    rms(broyden)= 0.17003E+00
  rms(prec ) = 0.19781E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7108
  5.4666  5.7598  5.7598  2.8483  2.8483  2.1583  1.7444  1.7444  0.4026  1.2995
  1.2995  1.0624  0.9124  0.9124  0.7783  0.7783  0.8126  0.3418  0.4331  0.7043
  0.6170  0.6170  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97318.68233170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.67643580
  PAW double counting   =      7193.19377182    -7209.76890331
  entropy T*S    EENTRO =         0.00002432
  eigenvalues    EBANDS =      -998.08297546
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.22131050 eV

  energy without entropy =     -157.22133481  energy(sigma->0) =     -157.22131860


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




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


    POTLOK:  cpu time     14.9006: real time     15.0083
    SETDIJ:  cpu time      0.1418: real time      0.1427
     EDDAV:  cpu time    167.6886: real time    169.0064
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     22.2829: real time     22.4373
    MIXING:  cpu time      0.5676: real time      0.5710
    --------------------------------------------
      LOOP:  cpu time    205.5826: real time    207.1667

 eigenvalue-minimisations  :  3832
 total energy-change (2. order) : 0.1712609E+00  (-0.1182827E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3397232 magnetization 

 Broyden mixing:
  rms(total) = 0.14703E+00    rms(broyden)= 0.14703E+00
  rms(prec ) = 0.17651E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7635
  5.8238  5.2474  5.2474  4.6108  2.8918  2.3116  2.0353  2.0353  1.4524  1.4524
  0.4026  1.0002  1.0002  0.8135  0.8135  0.8156  0.8156  0.7659  0.7659  0.3418
  0.4331  0.6008  0.6008  0.0472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97323.16358648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.69284398
  PAW double counting   =      7193.40670861    -7209.97413379
  entropy T*S    EENTRO =         0.00002253
  eigenvalues    EBANDS =      -993.45457254
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.05004965 eV

  energy without entropy =     -157.05007217  energy(sigma->0) =     -157.05005715


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




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


    POTLOK:  cpu time     14.9244: real time     15.0448
    SETDIJ:  cpu time      0.1439: real time      0.1455
     EDDAV:  cpu time    159.1621: real time    160.4264
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     22.3158: real time     22.4759
    MIXING:  cpu time      0.5164: real time      0.5220
    --------------------------------------------
      LOOP:  cpu time    197.0638: real time    198.6156

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.1537476E+00  (-0.1463809E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3366426 magnetization 

 Broyden mixing:
  rms(total) = 0.13420E+00    rms(broyden)= 0.13420E+00
  rms(prec ) = 0.16404E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7744
  5.9164  6.7876  5.0091  5.0091  2.5806  2.2907  2.0603  2.0603  1.4492  1.4492
  0.4026  1.0040  1.0040  0.8471  0.8471  0.8290  0.8290  0.7638  0.7638  0.6513
  0.0472  0.3418  0.5377  0.4331  0.4470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97327.60682842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.70367644
  PAW double counting   =      7191.59146217    -7208.14921825
  entropy T*S    EENTRO =         0.00002124
  eigenvalues    EBANDS =      -988.87808330
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.89630208 eV

  energy without entropy =     -156.89632332  energy(sigma->0) =     -156.89630916


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




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


    POTLOK:  cpu time     14.9790: real time     15.0888
    SETDIJ:  cpu time      0.1416: real time      0.1432
     EDDAV:  cpu time    155.4207: real time    156.6651
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     23.5089: real time     23.6791
    MIXING:  cpu time      0.4910: real time      0.4941
    --------------------------------------------
      LOOP:  cpu time    194.5422: real time    196.0713

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.1050202E+00  (-0.1004708E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3219960 magnetization 

 Broyden mixing:
  rms(total) = 0.81899E-01    rms(broyden)= 0.81897E-01
  rms(prec ) = 0.83807E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7063
  5.9102  6.7471  5.0075  5.0075  2.6084  2.2733  2.0566  2.0566  1.4555  1.4555
  0.4026  0.9995  0.9995  0.8490  0.8490  0.8291  0.8291  0.7645  0.7645  0.6529
  0.3418  0.5378  0.4331  0.4364  0.0472  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97331.43428613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.70353993
  PAW double counting   =      7190.16515330    -7206.71316391
  entropy T*S    EENTRO =        -0.00001048
  eigenvalues    EBANDS =      -984.95518261
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.79128185 eV

  energy without entropy =     -156.79127137  energy(sigma->0) =     -156.79127836


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




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


    POTLOK:  cpu time     14.9663: real time     15.0776
    SETDIJ:  cpu time      0.1404: real time      0.1412
     EDDAV:  cpu time    149.0330: real time    150.2827
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     23.5051: real time     23.8853
    MIXING:  cpu time      0.6025: real time      0.6075
    --------------------------------------------
      LOOP:  cpu time    188.2485: real time    189.9955

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.5273984E-04  (-0.2357880E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3237471 magnetization 

 Broyden mixing:
  rms(total) = 0.86806E-01    rms(broyden)= 0.86806E-01
  rms(prec ) = 0.87576E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6568
  5.9291  6.9280  4.9746  4.9746  2.6453  2.3331  2.0249  2.0249  1.4519  1.4519
  0.4026  0.9851  0.9851  0.8528  0.8528  0.8337  0.8337  0.7639  0.7639  0.6572
  0.3418  0.5368  0.4331  0.4364  0.0472  0.1352  0.1352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97331.32199909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.70253548
  PAW double counting   =      7190.16388260    -7206.71210616
  entropy T*S    EENTRO =        -0.00023466
  eigenvalues    EBANDS =      -985.06597532
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.79122911 eV

  energy without entropy =     -156.79099445  energy(sigma->0) =     -156.79115089


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




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


    POTLOK:  cpu time     14.9577: real time     15.0682
    SETDIJ:  cpu time      0.1415: real time      0.1423
     EDDAV:  cpu time    162.0390: real time    163.4030
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     23.3790: real time     23.5430
    MIXING:  cpu time      0.6108: real time      0.6150
    --------------------------------------------
      LOOP:  cpu time    201.1291: real time    202.7724

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.3128007E-03  (-0.1248019E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3227604 magnetization 

 Broyden mixing:
  rms(total) = 0.75940E-01    rms(broyden)= 0.75940E-01
  rms(prec ) = 0.78000E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6237
  5.9527  7.0708  4.9825  4.9825  2.7281  2.3580  1.9261  1.9261  1.4876  1.4876
  0.4026  0.9860  0.9860  0.8498  0.8498  0.8370  0.8370  0.7631  0.7631  0.6646
  0.3418  0.4331  0.5161  0.4809  0.0472  0.3394  0.3394  0.1261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97331.39224534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.70041027
  PAW double counting   =      7191.24516469    -7207.79353842
  entropy T*S    EENTRO =        -0.00005072
  eigenvalues    EBANDS =      -984.99395044
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.79154191 eV

  energy without entropy =     -156.79149119  energy(sigma->0) =     -156.79152501


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




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


    POTLOK:  cpu time     14.9651: real time     15.0821
    SETDIJ:  cpu time      0.1389: real time      0.1403
     EDDAV:  cpu time    156.7653: real time    158.0555
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     23.3511: real time     23.5279
    MIXING:  cpu time      0.5832: real time      0.5867
    --------------------------------------------
      LOOP:  cpu time    195.8046: real time    197.3935

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.4248250E-03  (-0.6499891E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3211019 magnetization 

 Broyden mixing:
  rms(total) = 0.82966E-01    rms(broyden)= 0.82966E-01
  rms(prec ) = 0.87656E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5817
  6.9706  5.9357  5.0018  5.0018  2.7171  2.3639  1.9351  1.9351  1.4869  1.4869
  0.4026  0.9813  0.9813  0.8503  0.8503  0.8337  0.8337  0.7705  0.7705  0.4752
  0.4752  0.6619  0.3418  0.5282  0.4331  0.4618  0.0472  0.1681  0.1681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97331.43662249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.69809592
  PAW double counting   =      7191.93996313    -7208.48898190
  entropy T*S    EENTRO =        -0.00008344
  eigenvalues    EBANDS =      -984.94700600
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.79196674 eV

  energy without entropy =     -156.79188330  energy(sigma->0) =     -156.79193892


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




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


    POTLOK:  cpu time     14.9641: real time     15.0752
    SETDIJ:  cpu time      0.1424: real time      0.1438
     EDDAV:  cpu time    163.7959: real time    165.1240
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     23.4622: real time     23.6447
    MIXING:  cpu time      0.4926: real time      0.4959
    --------------------------------------------
      LOOP:  cpu time    202.8587: real time    204.4850

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.1690897E-03  (-0.3876149E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3257694 magnetization 

 Broyden mixing:
  rms(total) = 0.10039E+00    rms(broyden)= 0.10039E+00
  rms(prec ) = 0.10243E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5886
  7.3022  5.9613  4.9388  4.9388  2.8935  2.2998  1.8491  1.8491  1.5283  1.5283
  0.9637  0.9637  0.4026  1.0114  1.0114  0.8514  0.8514  0.8265  0.8265  0.7570
  0.7570  0.6678  0.0472  0.4331  0.4903  0.4903  0.3418  0.1782  0.3482  0.3482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.97549514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.69412703
  PAW double counting   =      7191.72683862    -7208.27661150
  entropy T*S    EENTRO =         0.00005474
  eigenvalues    EBANDS =      -985.40371761
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.79213583 eV

  energy without entropy =     -156.79219056  energy(sigma->0) =     -156.79215407


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




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


    POTLOK:  cpu time     14.9558: real time     15.0642
    SETDIJ:  cpu time      0.1419: real time      0.1432
     EDDAV:  cpu time    155.3577: real time    156.6553
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     23.7671: real time     23.9483
    MIXING:  cpu time      0.5265: real time      0.5310
    --------------------------------------------
      LOOP:  cpu time    194.7503: real time    196.3434

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.5166550E-02  (-0.7612838E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3190843 magnetization 

 Broyden mixing:
  rms(total) = 0.81389E-01    rms(broyden)= 0.81388E-01
  rms(prec ) = 0.92881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5744
  5.9486  6.6679  4.9184  4.9184  3.0272  2.2527  1.9309  1.9309  1.4104  1.4104
  1.5295  1.5295  0.4026  0.9868  0.9868  0.8113  0.8113  0.8384  0.8384  0.7274
  0.7274  0.6831  0.6316  0.6316  0.0472  0.5763  0.3418  0.4332  0.4230  0.2041
  0.2281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97331.49230351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.68444972
  PAW double counting   =      7194.33746068    -7210.88814795
  entropy T*S    EENTRO =         0.00011885
  eigenvalues    EBANDS =      -984.88154821
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.79730238 eV

  energy without entropy =     -156.79742122  energy(sigma->0) =     -156.79734199


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




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


    POTLOK:  cpu time     14.9537: real time     15.0610
    SETDIJ:  cpu time      0.1417: real time      0.1425
     EDDAV:  cpu time    152.3683: real time    154.1131
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     23.7200: real time     23.8988
    MIXING:  cpu time      0.5468: real time      0.5507
    --------------------------------------------
      LOOP:  cpu time    191.7315: real time    193.7670

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.7254245E-02  (-0.9663758E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3139628 magnetization 

 Broyden mixing:
  rms(total) = 0.11998E+00    rms(broyden)= 0.11998E+00
  rms(prec ) = 0.14879E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5387
  5.9792  5.9447  4.8478  4.8478  3.5711  2.2846  1.9609  1.9609  1.5099  1.5099
  1.5625  1.5625  0.4026  0.9812  0.9812  0.8316  0.8316  0.8317  0.8317  0.6428
  0.6428  0.7377  0.7377  0.6805  0.0472  0.5438  0.4331  0.4731  0.3418  0.1884
  0.2687  0.2687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97331.58352974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.67609042
  PAW double counting   =      7194.95111985    -7211.50143343
  entropy T*S    EENTRO =        -0.00015647
  eigenvalues    EBANDS =      -984.78931530
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.80455662 eV

  energy without entropy =     -156.80440015  energy(sigma->0) =     -156.80450446


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




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


    POTLOK:  cpu time     14.9180: real time     15.0453
    SETDIJ:  cpu time      0.1403: real time      0.1413
     EDDAV:  cpu time    144.6907: real time    145.9524
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     23.7595: real time     23.9343
    MIXING:  cpu time      0.4786: real time      0.4816
    --------------------------------------------
      LOOP:  cpu time    183.9883: real time    185.5562

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.4967352E-02  (-0.2299954E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3114943 magnetization 

 Broyden mixing:
  rms(total) = 0.14417E+00    rms(broyden)= 0.14417E+00
  rms(prec ) = 0.18211E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5256
  6.0020  5.4009  4.8118  4.8118  4.1291  2.3110  1.6517  1.6517  1.9246  1.9246
  1.5650  1.5650  0.4026  1.0490  1.0490  0.8124  0.8124  0.5842  0.5842  0.8338
  0.8338  0.0472  0.7172  0.7172  0.6992  0.5996  0.5996  0.6000  0.3418  0.4332
  0.4228  0.1941  0.2618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97331.08179749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.66735082
  PAW double counting   =      7196.20586831    -7212.75622010
  entropy T*S    EENTRO =         0.00003846
  eigenvalues    EBANDS =      -985.28743201
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.80952397 eV

  energy without entropy =     -156.80956244  energy(sigma->0) =     -156.80953679


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




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


    POTLOK:  cpu time     14.8896: real time     15.0073
    SETDIJ:  cpu time      0.1379: real time      0.1388
     EDDAV:  cpu time    151.9846: real time    153.5938
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     23.6654: real time     23.8514
    MIXING:  cpu time      0.5805: real time      0.5855
    --------------------------------------------
      LOOP:  cpu time    191.2591: real time    193.1779

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.6056177E-02  (-0.8937542E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3145782 magnetization 

 Broyden mixing:
  rms(total) = 0.11570E+00    rms(broyden)= 0.11570E+00
  rms(prec ) = 0.14462E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5351
  6.0057  5.5386  4.8247  4.8247  3.6730  1.9462  1.9462  2.1754  1.8720  1.8720
  1.8696  1.8696  0.4026  0.7618  0.7618  0.8651  0.8651  0.9725  0.9725  0.7972
  0.7972  0.8304  0.8304  0.7849  0.7849  0.0472  0.6023  0.3418  0.5504  0.4331
  0.4550  0.4550  0.1935  0.2697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.45585958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.65842345
  PAW double counting   =      7196.68540973    -7213.23621737
  entropy T*S    EENTRO =        -0.00004395
  eigenvalues    EBANDS =      -985.89784813
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.80346780 eV

  energy without entropy =     -156.80342385  energy(sigma->0) =     -156.80345315


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




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


    POTLOK:  cpu time     14.8803: real time     14.9935
    SETDIJ:  cpu time      0.1395: real time      0.1408
     EDDAV:  cpu time    160.6760: real time    161.9980
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     23.8024: real time     24.7388
    MIXING:  cpu time      0.5822: real time      0.5882
    --------------------------------------------
      LOOP:  cpu time    200.0814: real time    202.4605

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.2962917E-01  (-0.1098502E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3001585 magnetization 

 Broyden mixing:
  rms(total) = 0.24421E+00    rms(broyden)= 0.24421E+00
  rms(prec ) = 0.31236E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5112
  6.0110  5.6345  4.9118  4.9118  3.9925  2.2388  1.9316  1.9316  1.9001  1.9001
  1.6452  1.6452  0.4026  0.5907  0.6838  0.6838  0.8477  0.8477  1.0095  1.0095
  0.7784  0.7784  0.8396  0.8396  0.7818  0.7818  0.0472  0.6100  0.3418  0.4331
  0.4926  0.4874  0.4874  0.1936  0.2685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.06355907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.63852788
  PAW double counting   =      7195.05304163    -7211.60252102
  entropy T*S    EENTRO =         0.00007384
  eigenvalues    EBANDS =      -986.30132828
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.83309697 eV

  energy without entropy =     -156.83317081  energy(sigma->0) =     -156.83312158


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




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


    POTLOK:  cpu time     14.8682: real time     14.9814
    SETDIJ:  cpu time      0.1432: real time      0.1442
     EDDAV:  cpu time    148.5254: real time    149.8758
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     23.6234: real time     23.8214
    MIXING:  cpu time      0.5800: real time      0.5835
    --------------------------------------------
      LOOP:  cpu time    187.7414: real time    189.4074

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.3454467E-01  (-0.4144357E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3182369 magnetization 

 Broyden mixing:
  rms(total) = 0.95522E-01    rms(broyden)= 0.95520E-01
  rms(prec ) = 0.11254E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4804
  6.0254  4.9344  4.9344  4.6455  4.6455  2.1981  2.0123  2.0123  1.9575  1.9575
  1.6428  1.6428  0.4026  0.8485  0.8485  0.8097  0.8097  0.9858  0.9858  0.7818
  0.7818  0.8550  0.8550  0.7680  0.7680  0.0472  0.5824  0.5824  0.4209  0.4209
  0.4331  0.3418  0.4485  0.4485  0.1936  0.2670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.08905187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.63159646
  PAW double counting   =      7193.48490843    -7210.03422765
  entropy T*S    EENTRO =         0.00002609
  eigenvalues    EBANDS =      -987.23447180
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.79855230 eV

  energy without entropy =     -156.79857839  energy(sigma->0) =     -156.79856100


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




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


    POTLOK:  cpu time     14.8668: real time     14.9929
    SETDIJ:  cpu time      0.1445: real time      0.1459
     EDDAV:  cpu time    154.4622: real time    155.7767
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time     23.8089: real time     23.9859
    MIXING:  cpu time      0.5064: real time      0.5112
    --------------------------------------------
      LOOP:  cpu time    193.7900: real time    195.4137

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.7246512E-01  (-0.5921702E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.2956406 magnetization 

 Broyden mixing:
  rms(total) = 0.29762E+00    rms(broyden)= 0.29762E+00
  rms(prec ) = 0.37964E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5076
  6.0339  5.4675  5.4675  4.1269  4.1269  2.8262  2.8262  2.1833  1.9378  1.9378
  1.4693  1.4693  1.1219  1.1219  0.4026  1.0415  1.0415  0.7272  0.7272  0.7490
  0.7490  0.8542  0.8542  0.7323  0.7323  0.7567  0.7567  0.0472  0.6144  0.3418
  0.4331  0.5013  0.5013  0.4718  0.1663  0.1935  0.2690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.21167248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.61647444
  PAW double counting   =      7193.37609284    -7209.92276135
  entropy T*S    EENTRO =         0.00018228
  eigenvalues    EBANDS =      -987.17200121
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.87101742 eV

  energy without entropy =     -156.87119970  energy(sigma->0) =     -156.87107818


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




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


    POTLOK:  cpu time     14.8697: real time     14.9902
    SETDIJ:  cpu time      0.1410: real time      0.1428
     EDDAV:  cpu time    153.9803: real time    155.1991
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     23.6806: real time     23.8486
    MIXING:  cpu time      0.5771: real time      0.5812
    --------------------------------------------
      LOOP:  cpu time    193.2496: real time    194.7629

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.6526445E-01  (-0.3277956E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3123138 magnetization 

 Broyden mixing:
  rms(total) = 0.15430E+00    rms(broyden)= 0.15430E+00
  rms(prec ) = 0.19296E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6538
  6.9842  6.9842  6.0531  5.6070  5.6070  2.2883  2.2883  2.1237  2.1237  1.8622
  1.6682  1.6682  1.5191  1.5191  0.4026  1.0822  1.0165  1.0165  0.7403  0.7403
  0.8478  0.8478  0.8440  0.8440  0.7556  0.7556  0.7185  0.0472  0.5965  0.4948
  0.4948  0.3418  0.4332  0.4430  0.4430  0.1795  0.1933  0.2690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97328.09856328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.60321001
  PAW double counting   =      7192.84711670    -7209.39501492
  entropy T*S    EENTRO =        -0.00005286
  eigenvalues    EBANDS =      -988.20511665
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.80575297 eV

  energy without entropy =     -156.80570010  energy(sigma->0) =     -156.80573534


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




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


    POTLOK:  cpu time     15.1379: real time     15.5172
    SETDIJ:  cpu time      0.1410: real time      0.1418
     EDDAV:  cpu time    150.1289: real time    151.3673
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     23.6777: real time     23.8489
    MIXING:  cpu time      0.5971: real time      0.6019
    --------------------------------------------
      LOOP:  cpu time    189.6835: real time    191.4782

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.1095258E-01  (-0.1112223E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3068763 magnetization 

 Broyden mixing:
  rms(total) = 0.21482E+00    rms(broyden)= 0.21482E+00
  rms(prec ) = 0.27082E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6503
  7.4456  7.4456  6.0547  5.6545  5.6545  2.3135  2.3135  2.2190  2.2190  1.5641
  1.5641  1.7767  1.6442  1.6442  0.4026  0.7369  0.7369  1.0807  0.9878  0.9878
  0.8577  0.8577  0.8555  0.8555  0.7551  0.7551  0.7195  0.0472  0.6012  0.5179
  0.5179  0.4339  0.4317  0.3418  0.3613  0.3613  0.1810  0.1933  0.2698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97327.81962095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58946766
  PAW double counting   =      7191.79287894    -7208.33887721
  entropy T*S    EENTRO =        -0.00005508
  eigenvalues    EBANDS =      -988.48316695
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.81670555 eV

  energy without entropy =     -156.81665046  energy(sigma->0) =     -156.81668719


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




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


    POTLOK:  cpu time     14.7901: real time     14.9048
    SETDIJ:  cpu time      0.1399: real time      0.1407
     EDDAV:  cpu time    156.7365: real time    158.0265
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     23.7808: real time     23.9579
    MIXING:  cpu time      0.4740: real time      0.4786
    --------------------------------------------
      LOOP:  cpu time    195.9226: real time    197.5099

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.2860028E-01  (-0.2764001E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3218996 magnetization 

 Broyden mixing:
  rms(total) = 0.62837E-01    rms(broyden)= 0.62835E-01
  rms(prec ) = 0.77119E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7994
 11.2087 11.2087  6.0547  5.0847  5.0847  2.4004  2.4004  2.4136  2.2152  1.5297
  1.5297  1.6726  1.6726  1.6890  0.4026  0.7276  0.7276  1.0657  0.9827  0.9827
  0.8600  0.8600  0.6886  0.6886  0.8061  0.8061  0.7587  0.7587  0.7108  0.0472
  0.5756  0.5756  0.4683  0.4683  0.3418  0.4333  0.4311  0.1800  0.1933  0.2692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97327.07761150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.56983764
  PAW double counting   =      7190.77151606    -7207.31813765
  entropy T*S    EENTRO =        -0.00003110
  eigenvalues    EBANDS =      -989.17634675
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.78810527 eV

  energy without entropy =     -156.78807416  energy(sigma->0) =     -156.78809490


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




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


    POTLOK:  cpu time     14.7542: real time     14.8735
    SETDIJ:  cpu time      0.1416: real time      0.1427
     EDDAV:  cpu time    147.6918: real time    148.9012
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     23.6263: real time     23.7989
    MIXING:  cpu time      0.6064: real time      0.6106
    --------------------------------------------
      LOOP:  cpu time    186.8215: real time    188.3281

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.1518869E-01  (-0.5361785E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3143148 magnetization 

 Broyden mixing:
  rms(total) = 0.18105E+00    rms(broyden)= 0.18105E+00
  rms(prec ) = 0.21418E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7726
 11.2248 11.2248  6.0507  5.0052  5.0052  2.5601  2.5601  2.4064  1.9382  1.9382
  1.7007  1.7007  1.4532  1.4532  0.4026  1.0344  1.0344  0.7396  0.7396  1.0641
  0.8780  0.8780  0.8154  0.8154  0.8043  0.8043  0.6663  0.6663  0.6408  0.6310
  0.6310  0.0472  0.4694  0.4694  0.4332  0.3418  0.4204  0.1800  0.1933  0.2692
  0.3850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97326.80969490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.55004136
  PAW double counting   =      7190.52373988    -7207.06794640
  entropy T*S    EENTRO =        -0.00018378
  eigenvalues    EBANDS =      -989.44191817
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.80329396 eV

  energy without entropy =     -156.80311018  energy(sigma->0) =     -156.80323270


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




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


    POTLOK:  cpu time     14.7568: real time     14.8700
    SETDIJ:  cpu time      0.1403: real time      0.1415
     EDDAV:  cpu time    153.9047: real time    155.1686
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     23.2527: real time     23.4199
    MIXING:  cpu time      0.6107: real time      0.6148
    --------------------------------------------
      LOOP:  cpu time    192.6664: real time    194.2160

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) : 0.2459567E-01  (-0.2753795E-02)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3257371 magnetization 

 Broyden mixing:
  rms(total) = 0.42672E-01    rms(broyden)= 0.42667E-01
  rms(prec ) = 0.47897E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7747
 11.1334 11.1334  6.0474  4.8797  4.8797  3.0374  3.0374  2.3675  2.0471  2.0471
  1.7609  1.7609  1.4175  1.4175  0.4026  1.1783  1.1783  0.7368  0.7368  0.9201
  0.9201  0.9684  0.7794  0.7794  0.7995  0.7995  0.8060  0.7723  0.7723  0.0472
  0.6200  0.6200  0.6031  0.4746  0.4746  0.4330  0.4374  0.3418  0.1800  0.1933
  0.2692  0.3286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97326.77110582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.54703112
  PAW double counting   =      7190.03998248    -7206.58609069
  entropy T*S    EENTRO =        -0.00020253
  eigenvalues    EBANDS =      -989.45098088
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77869829 eV

  energy without entropy =     -156.77849576  energy(sigma->0) =     -156.77863078


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




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


    POTLOK:  cpu time     14.7086: real time     14.8300
    SETDIJ:  cpu time      0.1411: real time      0.1420
     EDDAV:  cpu time    145.2701: real time    146.4989
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time     23.5305: real time     23.7009
    MIXING:  cpu time      0.6164: real time      0.6219
    --------------------------------------------
      LOOP:  cpu time    184.2688: real time    185.7957

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.6430064E-02  (-0.2965217E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3230777 magnetization 

 Broyden mixing:
  rms(total) = 0.95927E-01    rms(broyden)= 0.95926E-01
  rms(prec ) = 0.10577E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7873
 14.0919  9.0709  6.0393  4.3682  4.3682  3.8069  3.8069  2.3366  2.2305  1.9763
  1.7461  1.7461  1.4339  1.4339  0.4026  1.2755  1.2755  0.7371  0.7371  0.8926
  0.8926  1.0145  0.7821  0.7821  0.8659  0.7968  0.7968  0.7789  0.7789  0.0472
  0.6218  0.6218  0.5862  0.5862  0.4695  0.4695  0.4334  0.4312  0.3418  0.2692
  0.1800  0.1933  0.3398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97327.05493469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.54520273
  PAW double counting   =      7191.36220958    -7207.90860076
  entropy T*S    EENTRO =         0.00008178
  eigenvalues    EBANDS =      -989.17175502
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.78512835 eV

  energy without entropy =     -156.78521013  energy(sigma->0) =     -156.78515561


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




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


    POTLOK:  cpu time     14.7890: real time     14.9006
    SETDIJ:  cpu time      0.1600: real time      0.1610
     EDDAV:  cpu time    157.2121: real time    158.4710
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     23.3336: real time     23.5015
    MIXING:  cpu time      0.5175: real time      0.5208
    --------------------------------------------
      LOOP:  cpu time    196.0135: real time    197.5562

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.7886494E-02  (-0.3548933E-03)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3296064 magnetization 

 Broyden mixing:
  rms(total) = 0.19813E-01    rms(broyden)= 0.19809E-01
  rms(prec ) = 0.25443E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7896
 15.4106  7.7199  6.0342  4.6397  4.6397  3.9273  3.9273  2.3071  2.2247  2.2247
  1.4709  1.4709  1.7225  1.7225  0.4026  1.2920  1.2920  0.7365  0.7365  0.8611
  0.8611  1.0080  0.8700  0.8700  0.8145  0.8145  0.7898  0.7898  0.7853  0.6702
  0.6702  0.0472  0.7009  0.5910  0.5910  0.4703  0.4703  0.3418  0.4344  0.4327
  0.1800  0.1933  0.2692  0.3160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97327.46609115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.55479064
  PAW double counting   =      7190.30750424    -7206.85465496
  entropy T*S    EENTRO =        -0.00015075
  eigenvalues    EBANDS =      -988.76130792
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77724186 eV

  energy without entropy =     -156.77709111  energy(sigma->0) =     -156.77719161


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




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


    POTLOK:  cpu time     14.8082: real time     14.9327
    SETDIJ:  cpu time      0.1427: real time      0.1441
     EDDAV:  cpu time    151.0070: real time    152.2431
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time     23.3395: real time     23.5036
    MIXING:  cpu time      0.4990: real time      0.5027
    --------------------------------------------
      LOOP:  cpu time    189.7977: real time    191.3274

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.7381967E-03  (-0.3156947E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3280107 magnetization 

 Broyden mixing:
  rms(total) = 0.16009E-01    rms(broyden)= 0.16008E-01
  rms(prec ) = 0.17142E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9049
 18.6895  5.3192  5.2386  5.2386  5.0260  5.0260  2.7629  2.7629  2.7237  1.3753
  1.3753  1.4966  1.4966  1.7218  1.6744  0.4602  1.0242  1.0242  0.6463  0.6463
  0.0548  0.1345  0.1345  0.4848  0.4848  0.7553  0.7553  0.7684  0.7684  0.8307
  0.8307  0.2465  0.7337  0.4019  0.4019  0.5913  0.5170  0.5170  0.5667  0.4876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97328.03660018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.56271101
  PAW double counting   =      7190.40738907    -7206.95467400
  entropy T*S    EENTRO =        -0.00031873
  eigenvalues    EBANDS =      -988.19767888
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77650366 eV

  energy without entropy =     -156.77618493  energy(sigma->0) =     -156.77639742


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




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


    POTLOK:  cpu time     14.8479: real time     14.9549
    SETDIJ:  cpu time      0.1412: real time      0.1419
     EDDAV:  cpu time    153.3740: real time    154.6097
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     23.4859: real time     23.6531
    MIXING:  cpu time      0.4946: real time      0.4978
    --------------------------------------------
      LOOP:  cpu time    192.3450: real time    193.8588

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1564042E-02  (-0.8065955E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3217196 magnetization 

 Broyden mixing:
  rms(total) = 0.75037E-01    rms(broyden)= 0.75036E-01
  rms(prec ) = 0.87621E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9657
 20.5021  5.5114  5.6958  5.6958  5.3171  5.3171  2.6861  2.6861  1.9731  1.9731
  1.7419  1.7419  1.3350  1.3350  0.4519  1.3289  1.3289  0.9485  0.9485  0.9088
  0.9088  0.4921  0.4921  0.0710  0.1263  0.1263  0.8179  0.8179  0.2349  0.7662
  0.7662  0.7696  0.6891  0.6891  0.4975  0.4975  0.4053  0.4053  0.5108  0.5108
  0.5730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.06957893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57760989
  PAW double counting   =      7191.49574707    -7208.04390348
  entropy T*S    EENTRO =         0.00001501
  eigenvalues    EBANDS =      -987.18062531
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77806770 eV

  energy without entropy =     -156.77808271  energy(sigma->0) =     -156.77807270


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




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


    POTLOK:  cpu time     14.8688: real time     14.9747
    SETDIJ:  cpu time      0.1420: real time      0.1428
     EDDAV:  cpu time    164.7847: real time    166.0926
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time     22.7996: real time     22.9577
    MIXING:  cpu time      0.6024: real time      0.6067
    --------------------------------------------
      LOOP:  cpu time    203.1989: real time    204.7759

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.5709900E-02  (-0.4453746E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3357029 magnetization 

 Broyden mixing:
  rms(total) = 0.90487E-01    rms(broyden)= 0.90486E-01
  rms(prec ) = 0.11439E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0371
 23.1208  5.5118  6.3465  6.3465  5.2426  5.2426  2.5864  2.5864  2.4479  2.4479
  1.3610  1.3610  1.7075  1.4938  0.4561  1.1545  1.1545  1.1298  1.1298  1.1705
  0.6081  0.6081  0.0725  0.1230  0.1230  0.8087  0.8087  0.4771  0.4771  0.7866
  0.7866  0.8167  0.2654  0.6590  0.6590  0.4041  0.4041  0.5153  0.5153  0.6030
  0.5203  0.5203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97328.98016164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58054214
  PAW double counting   =      7189.40484075    -7205.95328606
  entropy T*S    EENTRO =         0.00012639
  eigenvalues    EBANDS =      -987.27850721
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.78377760 eV

  energy without entropy =     -156.78390399  energy(sigma->0) =     -156.78381973


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




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


    POTLOK:  cpu time     14.8462: real time     14.9539
    SETDIJ:  cpu time      0.1404: real time      0.1420
     EDDAV:  cpu time    147.2427: real time    148.3766
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     23.3494: real time     23.5088
    MIXING:  cpu time      0.6147: real time      0.6186
    --------------------------------------------
      LOOP:  cpu time    186.1948: real time    187.6012

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.6122026E-02  (-0.5249449E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3298967 magnetization 

 Broyden mixing:
  rms(total) = 0.38984E-01    rms(broyden)= 0.38983E-01
  rms(prec ) = 0.48365E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0279
 23.1041  5.4929  6.3980  6.3980  5.1121  5.1121  3.4518  2.7355  2.7355  2.0348
  1.7581  1.3574  1.3574  1.4810  1.4810  0.4572  1.4330  1.0625  1.0625  0.6014
  0.6014  0.8626  0.8626  0.1199  0.1199  0.0747  0.5884  0.5884  0.8802  0.8802
  0.2536  0.7741  0.7741  0.4445  0.4445  0.6298  0.6298  0.3987  0.4297  0.4874
  0.5733  0.5733  0.5805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.92502961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59050454
  PAW double counting   =      7191.29094817    -7207.84054497
  entropy T*S    EENTRO =        -0.00022314
  eigenvalues    EBANDS =      -986.33597861
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77765557 eV

  energy without entropy =     -156.77743243  energy(sigma->0) =     -156.77758119


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




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


    POTLOK:  cpu time     14.8670: real time     14.9661
    SETDIJ:  cpu time      0.1415: real time      0.1422
     EDDAV:  cpu time    153.3140: real time    154.5660
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     23.1524: real time     23.3264
    MIXING:  cpu time      0.5674: real time      0.5712
    --------------------------------------------
      LOOP:  cpu time    192.0434: real time    193.5732

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.2411389E-02  (-0.1201282E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3311634 magnetization 

 Broyden mixing:
  rms(total) = 0.49641E-01    rms(broyden)= 0.49641E-01
  rms(prec ) = 0.62375E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0636
 24.6111  6.9646  6.9646  5.4932  5.0900  5.0900  3.2187  2.8177  2.8177  1.3600
  1.3600  1.7816  1.7816  1.6907  1.6907  0.4572  1.2916  1.2916  0.6023  0.6023
  0.8458  0.8458  0.9829  0.9829  0.7488  0.7488  0.0705  0.1289  0.1289  0.8065
  0.8065  0.7800  0.5005  0.5005  0.2530  0.5902  0.5902  0.3855  0.3855  0.4686
  0.4686  0.6439  0.5783  0.5783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.76060154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58901321
  PAW double counting   =      7190.76093612    -7207.31036544
  entropy T*S    EENTRO =        -0.00017068
  eigenvalues    EBANDS =      -986.50154667
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.78006696 eV

  energy without entropy =     -156.77989628  energy(sigma->0) =     -156.78001007


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




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


    POTLOK:  cpu time     14.8669: real time     14.9695
    SETDIJ:  cpu time      0.1435: real time      0.1445
     EDDAV:  cpu time    152.9282: real time    154.1544
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time     23.3995: real time     23.5639
    MIXING:  cpu time      0.5857: real time      0.5900
    --------------------------------------------
      LOOP:  cpu time    191.9258: real time    193.4245

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.1470941E-02  (-0.2424845E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3208091 magnetization 

 Broyden mixing:
  rms(total) = 0.75071E-01    rms(broyden)= 0.75069E-01
  rms(prec ) = 0.87823E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8410
 20.2125  6.9586  5.1145  3.9881  3.9881  2.5683  1.7650  1.7650  1.9643  0.9222
  0.9222  1.4940  1.4940  1.6736  1.6736  1.5529  1.2484  1.2484  0.8801  0.8801
  0.7162  0.7162  0.0212  0.1967  0.1967  0.8461  0.8461  0.8579  0.8579  0.5107
  0.5107  0.2379  0.6524  0.6524  0.3836  0.4268  0.7843  0.6866  0.6866  0.5377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.61564628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.59253479
  PAW double counting   =      7190.20674285    -7206.75397946
  entropy T*S    EENTRO =         0.00002491
  eigenvalues    EBANDS =      -985.65094087
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77859602 eV

  energy without entropy =     -156.77862093  energy(sigma->0) =     -156.77860433


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




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


    POTLOK:  cpu time     14.8470: real time     14.9620
    SETDIJ:  cpu time      0.1421: real time      0.1430
     EDDAV:  cpu time    149.5924: real time    150.8162
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time     23.3899: real time     23.5761
    MIXING:  cpu time      0.6166: real time      0.6211
    --------------------------------------------
      LOOP:  cpu time    188.5894: real time    190.1197

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.2664790E-02  (-0.1459294E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3257202 magnetization 

 Broyden mixing:
  rms(total) = 0.35838E-01    rms(broyden)= 0.35838E-01
  rms(prec ) = 0.36843E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8903
 21.1412  9.2828  4.1950  4.0078  4.0078  2.5789  2.4512  1.7674  1.7674  1.5383
  1.5383  0.9209  0.9209  1.6853  1.5574  1.5574  1.3119  1.3119  0.9424  0.9424
  0.7063  0.7063  0.9336  0.9336  0.0135  0.8575  0.8575  0.5524  0.5524  0.1941
  0.1941  0.6421  0.6421  0.3045  0.4369  0.4369  0.4205  0.7584  0.6906  0.6906
  0.5531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.46294554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58891547
  PAW double counting   =      7188.75841649    -7205.30469405
  entropy T*S    EENTRO =        -0.00026790
  eigenvalues    EBANDS =      -985.79802374
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77593123 eV

  energy without entropy =     -156.77566333  energy(sigma->0) =     -156.77584193


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




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


    POTLOK:  cpu time     14.8324: real time     14.9442
    SETDIJ:  cpu time      0.1402: real time      0.1412
     EDDAV:  cpu time    150.6407: real time    151.8397
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     23.3838: real time     23.5502
    MIXING:  cpu time      0.6216: real time      0.6260
    --------------------------------------------
      LOOP:  cpu time    189.6202: real time    191.1025

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.1336896E-02  (-0.1300473E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3287105 magnetization 

 Broyden mixing:
  rms(total) = 0.25306E-01    rms(broyden)= 0.25306E-01
  rms(prec ) = 0.30805E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9198
 21.3698 10.7795  4.0314  4.0314  3.4468  3.4468  2.5119  1.7221  1.7221  1.6300
  1.6300  1.3674  1.3674  0.8763  0.8763  1.7170  1.5237  1.5237  1.0538  1.0538
  0.7130  0.7130  0.0145  0.9629  0.9629  0.1992  0.1992  0.6351  0.6351  0.8457
  0.8457  0.2223  0.6229  0.6229  0.6232  0.6232  0.4138  0.4138  0.7288  0.7288
  0.6991  0.5268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.33495708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58807394
  PAW double counting   =      7188.13437625    -7204.68099528
  entropy T*S    EENTRO =        -0.00015196
  eigenvalues    EBANDS =      -985.92628204
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77726813 eV

  energy without entropy =     -156.77711617  energy(sigma->0) =     -156.77721747


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




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


    POTLOK:  cpu time     15.4026: real time     15.5248
    SETDIJ:  cpu time      0.1421: real time      0.1429
     EDDAV:  cpu time    152.8967: real time    154.1462
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     23.4095: real time     23.5769
    MIXING:  cpu time      0.6151: real time      0.6190
    --------------------------------------------
      LOOP:  cpu time    192.4672: real time    194.0112

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.1124301E-02  (-0.5348467E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3299325 magnetization 

 Broyden mixing:
  rms(total) = 0.41971E-01    rms(broyden)= 0.41970E-01
  rms(prec ) = 0.51719E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9131
 21.7606 10.9103  3.9190  3.9190  3.4978  3.4978  2.5113  1.8639  1.8639  1.5601
  1.5601  1.6225  1.6225  0.8519  0.8519  1.6991  1.5334  1.5334  1.0115  1.0115
  0.7536  0.7536  0.0161  0.8105  0.8105  0.9311  0.9311  0.2092  0.2092  0.1923
  0.5281  0.5281  0.8157  0.8157  0.6746  0.6746  0.3642  0.7172  0.7172  0.4501
  0.6027  0.6027  0.5525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.25241804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58579903
  PAW double counting   =      7188.02676216    -7204.57361170
  entropy T*S    EENTRO =        -0.00017414
  eigenvalues    EBANDS =      -986.00741779
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77839243 eV

  energy without entropy =     -156.77821829  energy(sigma->0) =     -156.77833438


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




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


    POTLOK:  cpu time     14.6678: real time     14.7843
    SETDIJ:  cpu time      0.1404: real time      0.1414
     EDDAV:  cpu time    151.7547: real time    152.9796
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time     23.4037: real time     23.5771
    MIXING:  cpu time      0.6037: real time      0.6073
    --------------------------------------------
      LOOP:  cpu time    190.5713: real time    192.0908

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.6164338E-03  (-0.2349146E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3292440 magnetization 

 Broyden mixing:
  rms(total) = 0.34569E-01    rms(broyden)= 0.34569E-01
  rms(prec ) = 0.42289E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9314
 21.3111 12.5345  3.8171  3.8171  3.6203  3.6203  2.5586  1.9062  1.9062  1.6298
  1.6298  1.6999  0.8116  0.8116  1.4460  1.4460  1.2151  1.2151  1.4307  1.4307
  0.7140  0.7140  1.0556  1.0556  0.0148  0.1913  0.1913  0.5715  0.5715  0.9891
  0.9891  0.2619  0.6374  0.6374  0.8290  0.8290  0.4250  0.5798  0.5798  0.7005
  0.7005  0.6738  0.6738  0.5378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.30156945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58541633
  PAW double counting   =      7187.79958324    -7204.34586426
  entropy T*S    EENTRO =        -0.00026837
  eigenvalues    EBANDS =      -985.95774153
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77777599 eV

  energy without entropy =     -156.77750763  energy(sigma->0) =     -156.77768654


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




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


    POTLOK:  cpu time     14.6457: real time     14.7591
    SETDIJ:  cpu time      0.1320: real time      0.1429
     EDDAV:  cpu time    146.8417: real time    147.9977
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time     23.4116: real time     23.5794
    MIXING:  cpu time      0.5897: real time      0.5933
    --------------------------------------------
      LOOP:  cpu time    185.6223: real time    187.0739

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.1739082E-02  (-0.4169844E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3300628 magnetization 

 Broyden mixing:
  rms(total) = 0.42952E-01    rms(broyden)= 0.42952E-01
  rms(prec ) = 0.52925E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8960
 20.0952 10.2476  2.4540  3.7378  3.1914  3.1914  2.9767  1.3858  1.3858  1.9229
  1.9229  2.0031  1.6673  1.6064  1.6064  1.2518  1.2518  0.7195  0.7195  0.0409
  0.5305  0.5305  1.1317  1.1317  0.0035  0.0999  0.7368  0.7368  0.5335  0.5335
  0.8959  0.8959  0.7926  0.7926  0.6440  0.6440  0.3217  0.3798  0.5077  0.6204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.03287539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58299397
  PAW double counting   =      7187.95248495    -7204.49882520
  entropy T*S    EENTRO =        -0.00009897
  eigenvalues    EBANDS =      -986.22586248
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77951508 eV

  energy without entropy =     -156.77941611  energy(sigma->0) =     -156.77948209


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




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


    POTLOK:  cpu time     14.6721: real time     14.7821
    SETDIJ:  cpu time      0.1437: real time      0.1445
     EDDAV:  cpu time    153.5003: real time    154.7223
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time     23.3884: real time     23.5678
    MIXING:  cpu time      0.5780: real time      0.5816
    --------------------------------------------
      LOOP:  cpu time    192.2842: real time    193.7999

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.9316405E-03  (-0.1371646E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3302932 magnetization 

 Broyden mixing:
  rms(total) = 0.40919E-01    rms(broyden)= 0.40919E-01
  rms(prec ) = 0.51768E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8729
 19.7567 10.3883  3.8918  2.0070  2.8895  2.8895  2.7030  1.7583  1.7583  2.1894
  2.1894  2.0018  1.4540  1.4540  1.5748  1.5748  1.3156  1.3156  0.0990  0.9250
  0.9250  0.6694  0.6694  1.2226  0.0119  0.1068  0.5342  0.5342  0.7333  0.7333
  0.1963  0.8962  0.8962  0.5339  0.5339  0.3934  0.3934  0.7377  0.7377  0.5975
  0.5975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.85676463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58116636
  PAW double counting   =      7188.60895912    -7205.15545017
  entropy T*S    EENTRO =        -0.00009889
  eigenvalues    EBANDS =      -986.39906326
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77858344 eV

  energy without entropy =     -156.77848454  energy(sigma->0) =     -156.77855047


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




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


    POTLOK:  cpu time     14.6499: real time     14.7715
    SETDIJ:  cpu time      0.1411: real time      0.1418
     EDDAV:  cpu time    152.3897: real time    153.6676
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     23.3867: real time     23.5675
    MIXING:  cpu time      0.6001: real time      0.6097
    --------------------------------------------
      LOOP:  cpu time    191.1688: real time    192.7594

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) : 0.4592857E-03  (-0.1915738E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3301384 magnetization 

 Broyden mixing:
  rms(total) = 0.38076E-01    rms(broyden)= 0.38076E-01
  rms(prec ) = 0.48414E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8925
 20.1935 10.4437  4.0745  2.5287  2.5287  2.9522  2.9522  1.3957  2.6988  2.4084
  2.4084  1.8942  1.5318  1.5318  1.5483  1.3464  1.3464  1.0468  1.0468  0.7948
  0.7948  0.1431  0.0082  1.0492  1.0492  0.7242  0.7242  0.8370  0.8370  0.8117
  0.8117  0.5442  0.5442  0.3996  0.3996  0.1630  0.2750  0.3631  0.5822  0.5822
  0.5842  0.5842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.80224919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.58073475
  PAW double counting   =      7188.91928604    -7205.46598614
  entropy T*S    EENTRO =        -0.00018114
  eigenvalues    EBANDS =      -986.45239651
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77812415 eV

  energy without entropy =     -156.77794301  energy(sigma->0) =     -156.77806377


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




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


    POTLOK:  cpu time     14.6713: real time     14.7821
    SETDIJ:  cpu time      0.1412: real time      0.1422
     EDDAV:  cpu time    154.3337: real time    155.5914
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time     23.3675: real time     23.5325
    MIXING:  cpu time      0.6206: real time      0.6248
    --------------------------------------------
      LOOP:  cpu time    193.1365: real time    194.6750

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.1653256E-02  (-0.8622718E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3288104 magnetization 

 Broyden mixing:
  rms(total) = 0.21468E-01    rms(broyden)= 0.21468E-01
  rms(prec ) = 0.27367E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0394
 21.7385 11.6920  4.9932  4.9932  4.0208  1.6983  2.7757  2.7757  2.6034  2.2542
  2.2542  1.7991  1.7991  1.5525  1.5525  0.8819  0.8819  0.1322  1.3269  1.3269
  0.0083  0.5698  0.5698  0.8255  0.8255  0.9894  0.9894  1.1164  0.1491  0.7498
  0.7498  0.2454  0.5188  0.5188  0.9028  0.3793  0.4735  0.4735  0.7124  0.7124
  0.7217  0.7217  0.7204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.76539563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57933888
  PAW double counting   =      7189.57801362    -7206.12488672
  entropy T*S    EENTRO =        -0.00006936
  eigenvalues    EBANDS =      -986.48613973
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77647089 eV

  energy without entropy =     -156.77640153  energy(sigma->0) =     -156.77644777


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




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


    POTLOK:  cpu time     14.6828: real time     14.7897
    SETDIJ:  cpu time      0.1403: real time      0.1414
     EDDAV:  cpu time    151.5266: real time    152.7961
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time     23.3588: real time     23.5293
    MIXING:  cpu time      0.6074: real time      0.6113
    --------------------------------------------
      LOOP:  cpu time    190.3178: real time    191.8697

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.9006203E-03  (-0.9778606E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3265760 magnetization 

 Broyden mixing:
  rms(total) = 0.62484E-02    rms(broyden)= 0.62477E-02
  rms(prec ) = 0.63928E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0287
 21.3906 12.4354  5.3415  5.3415  3.7414  1.7541  2.7370  2.7370  2.2082  2.2082
  2.4180  1.8641  1.8641  1.5991  1.5991  0.9234  0.9234  1.3363  1.3363  0.1363
  0.9297  0.9297  0.9927  0.9927  0.5776  0.5776  0.0090  0.9819  0.9819  0.1768
  0.1768  0.7234  0.7234  0.4735  0.4735  0.3947  0.3947  0.5954  0.5954  0.8073
  0.8073  0.7065  0.7065  0.6406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.77501723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57738302
  PAW double counting   =      7190.33439774    -7206.88163858
  entropy T*S    EENTRO =        -0.00038774
  eigenvalues    EBANDS =      -986.47297553
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77557027 eV

  energy without entropy =     -156.77518254  energy(sigma->0) =     -156.77544103


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




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


    POTLOK:  cpu time     14.6833: real time     14.7999
    SETDIJ:  cpu time      0.1423: real time      0.1431
     EDDAV:  cpu time    154.6918: real time    155.9987
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time     23.3595: real time     23.5441
    MIXING:  cpu time      0.5708: real time      0.5755
    --------------------------------------------
      LOOP:  cpu time    193.4498: real time    195.0633

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.2713547E-02  (-0.1250522E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3210207 magnetization 

 Broyden mixing:
  rms(total) = 0.61004E-01    rms(broyden)= 0.61003E-01
  rms(prec ) = 0.75870E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7904
 16.1351  8.7306  3.3017  3.3017  3.2480  2.4866  2.4866  2.2637  2.2637  2.1649
  2.1649  1.3681  1.3681  1.2886  1.2886  1.3450  1.3450  0.9689  0.9689  1.3165
  1.3165  0.7493  0.7493  0.1204  0.1204  0.0070  0.9716  0.9716  0.8662  0.8662
  0.6270  0.6270  0.3127  0.3127  0.6166  0.6166  0.3349  0.4596  0.5240  0.6397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.87687603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57672890
  PAW double counting   =      7190.67826333    -7207.22526815
  entropy T*S    EENTRO =        -0.00001682
  eigenvalues    EBANDS =      -986.37378310
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77828382 eV

  energy without entropy =     -156.77826700  energy(sigma->0) =     -156.77827821


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




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


    POTLOK:  cpu time     14.6748: real time     14.7806
    SETDIJ:  cpu time      0.1439: real time      0.1467
     EDDAV:  cpu time    148.6365: real time    149.8669
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time     23.3319: real time     23.5184
    MIXING:  cpu time      0.5960: real time      0.5997
    --------------------------------------------
      LOOP:  cpu time    187.3851: real time    188.9144

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.2473874E-02  (-0.7596188E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3242238 magnetization 

 Broyden mixing:
  rms(total) = 0.29085E-01    rms(broyden)= 0.29085E-01
  rms(prec ) = 0.35193E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8973
 19.2579  9.0908  3.5979  3.5979  3.4549  2.5266  2.5266  2.4948  2.2700  2.0539
  2.0539  1.7862  1.7862  1.2041  1.2041  1.4641  1.4641  1.1527  1.1527  0.6649
  0.6649  0.1281  0.1281  0.0070  1.2115  1.2115  0.2984  0.2984  0.6377  0.6377
  1.0366  1.0366  0.8639  0.8639  0.3448  0.5763  0.5763  0.6651  0.6651  0.6401
  0.4936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.72830417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57563168
  PAW double counting   =      7190.56100559    -7207.10821327
  entropy T*S    EENTRO =        -0.00039717
  eigenvalues    EBANDS =      -986.51820065
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77580995 eV

  energy without entropy =     -156.77541278  energy(sigma->0) =     -156.77567756


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




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


    POTLOK:  cpu time     14.7472: real time     14.8525
    SETDIJ:  cpu time      0.1417: real time      0.1431
     EDDAV:  cpu time    149.0899: real time    150.3596
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time     23.3608: real time     23.5372
    MIXING:  cpu time      0.5543: real time      0.5653
    --------------------------------------------
      LOOP:  cpu time    187.8959: real time    189.4596

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.8535557E-05  (-0.7958593E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3243454 magnetization 

 Broyden mixing:
  rms(total) = 0.29257E-01    rms(broyden)= 0.29257E-01
  rms(prec ) = 0.34925E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9826
 21.4866 10.1679  4.1714  4.1714  3.5399  2.4277  2.4277  2.5571  2.1250  2.1250
  1.6893  1.6893  1.3040  1.3040  1.8024  1.8024  1.9035  0.7341  0.7341  1.1939
  1.1939  1.0605  1.0605  0.1284  0.1284  0.0070  1.1519  0.8023  0.8023  0.6011
  0.6011  0.2978  0.2978  0.9579  0.3450  0.6002  0.6002  0.7669  0.7669  0.4715
  0.6358  0.6358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.63154750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57437750
  PAW double counting   =      7190.66716485    -7207.21438118
  entropy T*S    EENTRO =        -0.00039392
  eigenvalues    EBANDS =      -986.61370628
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77581848 eV

  energy without entropy =     -156.77542456  energy(sigma->0) =     -156.77568717


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




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


    POTLOK:  cpu time     14.7803: real time     14.8974
    SETDIJ:  cpu time      0.1405: real time      0.1421
     EDDAV:  cpu time    147.2359: real time    148.4784
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time     23.3649: real time     23.5418
    MIXING:  cpu time      0.5866: real time      0.5939
    --------------------------------------------
      LOOP:  cpu time    186.1105: real time    187.6559

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.7425243E-03  (-0.1332760E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3290219 magnetization 

 Broyden mixing:
  rms(total) = 0.25949E-01    rms(broyden)= 0.25949E-01
  rms(prec ) = 0.30849E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1188
 26.5784 11.4152  5.6122  2.9593  2.9593  3.1292  3.1292  1.9338  1.9338  2.1219
  2.1219  2.0602  2.0602  2.0738  1.7195  1.1443  1.1443  1.2394  1.2394  0.5145
  0.5145  0.7662  0.7662  1.1385  1.1385  0.1571  0.1571  0.0082  1.0250  0.3135
  0.3135  0.6976  0.6976  0.4969  0.4969  0.3433  0.9528  0.8007  0.8007  0.6135
  0.6135  0.5330  0.6729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.26680931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57127356
  PAW double counting   =      7190.81982710    -7207.36762348
  entropy T*S    EENTRO =        -0.00009951
  eigenvalues    EBANDS =      -986.97579741
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77656101 eV

  energy without entropy =     -156.77646150  energy(sigma->0) =     -156.77652784


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




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


    POTLOK:  cpu time     15.2932: real time     15.6183
    SETDIJ:  cpu time      0.1420: real time      0.1430
     EDDAV:  cpu time    142.4832: real time    143.6715
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time     23.4318: real time     23.6054
    MIXING:  cpu time      0.5503: real time      0.5534
    --------------------------------------------
      LOOP:  cpu time    181.9019: real time    183.5931

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1897143E-03  (-0.3794173E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3288741 magnetization 

 Broyden mixing:
  rms(total) = 0.26173E-01    rms(broyden)= 0.26172E-01
  rms(prec ) = 0.30892E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0942
 26.6245 11.2890  5.6134  3.0756  3.0756  3.2046  3.0138  1.9674  1.9674  1.9997
  1.9997  2.0721  2.0721  1.9067  1.7087  1.7087  1.1442  1.1442  0.7229  0.7229
  1.2732  1.2732  0.7335  0.7335  0.1498  0.1498  0.0068  0.2169  0.2781  0.2781
  0.5211  0.5211  0.7299  0.7299  0.4214  1.0327  0.9803  0.8767  0.8767  0.6159
  0.6159  0.6695  0.6695  0.7593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.35139872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57076470
  PAW double counting   =      7191.13227666    -7207.68054566
  entropy T*S    EENTRO =        -0.00018723
  eigenvalues    EBANDS =      -986.89032852
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77675072 eV

  energy without entropy =     -156.77656349  energy(sigma->0) =     -156.77668831


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




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


    POTLOK:  cpu time     14.7761: real time     14.8944
    SETDIJ:  cpu time      0.1416: real time      0.1428
     EDDAV:  cpu time    148.9625: real time    150.2590
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     23.4391: real time     23.6239
    MIXING:  cpu time      0.5077: real time      0.5114
    --------------------------------------------
      LOOP:  cpu time    187.8284: real time    189.4329

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.1340585E-03  (-0.7100257E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3289751 magnetization 

 Broyden mixing:
  rms(total) = 0.26474E-01    rms(broyden)= 0.26474E-01
  rms(prec ) = 0.31567E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9996
 25.0986  6.6213  6.1300  3.1940  3.1940  2.4096  2.4096  2.4012  2.0731  2.0731
  1.4555  1.4555  0.6483  0.6483  1.6885  1.6049  1.6049  0.7539  0.7539  1.0967
  1.0967  0.1958  0.1958  0.0077  1.2890  1.1546  0.1796  0.7781  0.7781  0.3979
  0.3979  0.6310  0.6310  0.7987  0.7987  0.4963  0.5542  0.7894  0.7894  0.7078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.39828358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57083062
  PAW double counting   =      7191.28671659    -7207.83519591
  entropy T*S    EENTRO =        -0.00020983
  eigenvalues    EBANDS =      -986.84341072
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77688478 eV

  energy without entropy =     -156.77667495  energy(sigma->0) =     -156.77681484


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




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


    POTLOK:  cpu time     14.7709: real time     14.8817
    SETDIJ:  cpu time      0.1422: real time      0.1430
     EDDAV:  cpu time    148.5546: real time    149.7917
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time     23.3882: real time     23.5573
    MIXING:  cpu time      0.6141: real time      0.6197
    --------------------------------------------
      LOOP:  cpu time    187.4719: real time    188.9953

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.7636314E-03  (-0.1096433E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3291205 magnetization 

 Broyden mixing:
  rms(total) = 0.26763E-01    rms(broyden)= 0.26763E-01
  rms(prec ) = 0.32370E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0693
 25.8809  6.7999  6.0470  4.2014  4.2014  2.8090  2.8090  2.3083  1.5613  1.5613
  1.8595  1.8595  1.8096  1.8096  0.8520  0.8520  1.6047  1.6047  1.0687  1.0687
  0.7277  0.7277  0.0062  0.1559  0.1559  0.9596  0.9596  0.9728  0.6403  0.6403
  0.8825  0.7398  0.7398  0.2359  0.6691  0.6691  0.4022  0.4022  0.4843  0.4843
  0.6174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.59359750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57160343
  PAW double counting   =      7191.20951385    -7207.75775092
  entropy T*S    EENTRO =        -0.00006054
  eigenvalues    EBANDS =      -986.64849751
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77612115 eV

  energy without entropy =     -156.77606061  energy(sigma->0) =     -156.77610097


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




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


    POTLOK:  cpu time     14.7714: real time     14.8859
    SETDIJ:  cpu time      0.1392: real time      0.1399
     EDDAV:  cpu time    154.3714: real time    155.6514
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     23.3622: real time     23.5297
    MIXING:  cpu time      0.5974: real time      0.6007
    --------------------------------------------
      LOOP:  cpu time    193.2427: real time    194.8088

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.6555619E-03  (-0.2350866E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3265423 magnetization 

 Broyden mixing:
  rms(total) = 0.99472E-02    rms(broyden)= 0.99468E-02
  rms(prec ) = 0.10065E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0938
 26.9551  8.2864  5.5025  4.1874  4.1874  2.8331  2.8331  2.2384  1.9553  1.9553
  1.9129  1.9129  0.9048  0.9048  1.6417  1.6417  1.1750  1.1750  1.3197  1.3197
  0.0081  0.1733  0.1733  0.6583  0.6583  1.1057  1.0050  1.0050  0.6162  0.6162
  0.7607  0.7607  0.2679  0.4056  0.4056  0.4189  0.6797  0.6797  0.7365  0.7365
  0.6131  0.6131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.85312505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57274168
  PAW double counting   =      7191.14001837    -7207.68808805
  entropy T*S    EENTRO =        -0.00038943
  eigenvalues    EBANDS =      -986.38929115
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77546559 eV

  energy without entropy =     -156.77507615  energy(sigma->0) =     -156.77533578


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




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


    POTLOK:  cpu time     14.7828: real time     14.8903
    SETDIJ:  cpu time      0.1431: real time      0.1440
     EDDAV:  cpu time    143.1135: real time    144.2895
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time     23.4661: real time     23.6459
    MIXING:  cpu time      0.5089: real time      0.5120
    --------------------------------------------
      LOOP:  cpu time    182.0163: real time    183.4835

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.3096808E-05  (-0.6576439E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3271769 magnetization 

 Broyden mixing:
  rms(total) = 0.10783E-01    rms(broyden)= 0.10783E-01
  rms(prec ) = 0.11738E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1195
 26.9384  8.3609  5.3923  4.9207  4.9207  2.8361  2.8361  2.4390  2.1296  1.9886
  1.9886  1.7896  1.7896  1.8893  1.2611  1.2611  0.9180  0.9180  1.2875  1.2875
  0.9244  0.9244  0.0075  0.1046  0.1046  1.0777  1.0777  0.5874  0.5874  0.2585
  0.3148  0.5912  0.5912  0.8256  0.8256  0.7516  0.7516  0.3948  0.5993  0.5993
  0.7293  0.7293  0.6287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.89148022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57249579
  PAW double counting   =      7190.86148491    -7207.40941117
  entropy T*S    EENTRO =        -0.00034105
  eigenvalues    EBANDS =      -986.35087879
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77546249 eV

  energy without entropy =     -156.77512144  energy(sigma->0) =     -156.77534881


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




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


    POTLOK:  cpu time     14.8303: real time     14.9487
    SETDIJ:  cpu time      0.1386: real time      0.1397
     EDDAV:  cpu time    143.4287: real time    144.5874
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time     23.3274: real time     23.5022
    MIXING:  cpu time      0.6152: real time      0.6203
    --------------------------------------------
      LOOP:  cpu time    182.3417: real time    183.7997

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1428061E-04  (-0.1337264E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3275583 magnetization 

 Broyden mixing:
  rms(total) = 0.12244E-01    rms(broyden)= 0.12244E-01
  rms(prec ) = 0.14316E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1947
 27.5410 12.6036  5.2858  4.6192  4.6192  2.9128  2.6568  2.6568  2.1449  2.1449
  0.8908  0.8908  1.8268  1.8268  1.9007  1.9007  1.1764  1.1764  1.4729  1.2867
  1.2867  0.8645  0.8645  0.0081  0.1982  0.1982  0.9259  0.9259  0.6348  0.6348
  0.6584  0.6584  0.8874  0.6954  0.6954  0.7838  0.7838  0.2748  0.3389  0.3971
  0.5036  0.5036  0.6810  0.6289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97329.98238881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57255248
  PAW double counting   =      7190.70075867    -7207.24861995
  entropy T*S    EENTRO =        -0.00030409
  eigenvalues    EBANDS =      -986.26014310
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77547677 eV

  energy without entropy =     -156.77517268  energy(sigma->0) =     -156.77537541


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




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


    POTLOK:  cpu time     14.9106: real time     15.0206
    SETDIJ:  cpu time      0.1406: real time      0.1415
     EDDAV:  cpu time    152.1097: real time    153.3938
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time     23.4788: real time     23.6616
    MIXING:  cpu time      0.4797: real time      0.4824
    --------------------------------------------
      LOOP:  cpu time    191.1214: real time    192.7019

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.7975832E-04  (-0.3614588E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3282872 magnetization 

 Broyden mixing:
  rms(total) = 0.17704E-01    rms(broyden)= 0.17704E-01
  rms(prec ) = 0.22024E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2340
 28.7808  8.5095  4.4229  4.4229  3.8494  3.8494  2.9270  2.9270  2.1800  2.1800
  2.1149  1.9683  1.9303  1.9303  1.1088  1.1088  0.6913  0.6913  1.1044  1.1044
  0.0061  0.4622  0.4622  0.1140  0.2502  0.2502  0.7240  0.7240  0.7220  0.7220
  0.4355  0.5904  0.5904  0.8655  0.8655  0.9246  0.8261  0.8261  0.5891  0.6083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.11426036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57335323
  PAW double counting   =      7190.58151358    -7207.12936393
  entropy T*S    EENTRO =        -0.00021099
  eigenvalues    EBANDS =      -986.12925610
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77555653 eV

  energy without entropy =     -156.77534554  energy(sigma->0) =     -156.77548620


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




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


    POTLOK:  cpu time     14.9008: real time     15.0098
    SETDIJ:  cpu time      0.1399: real time      0.1428
     EDDAV:  cpu time    152.9278: real time    154.1998
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time     23.4889: real time     23.6933
    MIXING:  cpu time      0.5022: real time      0.5051
    --------------------------------------------
      LOOP:  cpu time    191.9615: real time    193.5527

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.5278137E-03  (-0.1299574E-04)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3221518 magnetization 

 Broyden mixing:
  rms(total) = 0.43590E-01    rms(broyden)= 0.43589E-01
  rms(prec ) = 0.55299E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2652
 29.2162 10.1792  5.1004  5.1004  3.7963  3.7963  2.5189  2.5189  2.3195  2.3195
  2.0344  1.9461  1.8161  1.8161  0.6921  0.6921  1.0602  1.0602  0.0063  0.3181
  0.3181  0.8431  0.8431  1.1206  1.1206  0.1875  0.1875  1.0016  1.0016  0.8858
  0.8652  0.8652  0.6737  0.6737  0.7068  0.7068  0.5007  0.5007  0.6484  0.4579
  0.4579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.54976368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57562026
  PAW double counting   =      7190.15567437    -7206.70299772
  entropy T*S    EENTRO =        -0.00022275
  eigenvalues    EBANDS =      -985.69706287
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77608434 eV

  energy without entropy =     -156.77586159  energy(sigma->0) =     -156.77601009


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




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


    POTLOK:  cpu time     14.8837: real time     15.0069
    SETDIJ:  cpu time      0.1428: real time      0.1436
     EDDAV:  cpu time    142.4835: real time    143.6777
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time     23.3708: real time     23.5525
    MIXING:  cpu time      0.5868: real time      0.5912
    --------------------------------------------
      LOOP:  cpu time    181.4692: real time    182.9735

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.6821469E-03  (-0.3022934E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3273160 magnetization 

 Broyden mixing:
  rms(total) = 0.86113E-02    rms(broyden)= 0.86100E-02
  rms(prec ) = 0.10816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2738
 29.1810 10.8830  5.2420  5.2420  3.8718  3.8718  2.7578  2.7578  2.3112  2.1786
  2.1786  1.8972  1.7246  1.7246  1.4256  1.4256  1.1369  1.1369  0.6382  0.6382
  1.2150  0.8263  0.8263  0.0063  0.2346  0.2346  0.4507  0.4507  0.2011  0.2011
  0.6689  0.6689  0.4168  0.8645  0.8645  0.8810  0.8810  0.6931  0.6931  0.7131
  0.7131  0.5728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.53805400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57504785
  PAW double counting   =      7190.05829688    -7206.60584500
  entropy T*S    EENTRO =        -0.00031454
  eigenvalues    EBANDS =      -985.70720144
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77540220 eV

  energy without entropy =     -156.77508766  energy(sigma->0) =     -156.77529735


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




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


    POTLOK:  cpu time     14.9039: real time     15.0121
    SETDIJ:  cpu time      0.1398: real time      0.1405
     EDDAV:  cpu time    142.5186: real time    143.7482
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     23.4878: real time     23.6783
    MIXING:  cpu time      0.4755: real time      0.4784
    --------------------------------------------
      LOOP:  cpu time    181.5268: real time    183.0586

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.5898393E-03  (-0.1800330E-05)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3223686 magnetization 

 Broyden mixing:
  rms(total) = 0.40901E-01    rms(broyden)= 0.40901E-01
  rms(prec ) = 0.52025E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2552
 29.1739 11.9229  4.9264  4.9264  3.9819  3.9819  2.4846  2.4846  2.5837  1.8695
  1.8695  2.0018  2.0018  1.9615  1.8199  1.3711  1.3711  1.1284  1.1284  0.6275
  0.6275  0.2509  0.2509  0.0088  0.8428  0.8428  0.1958  0.1958  0.6823  0.6823
  0.4770  0.4770  0.3053  0.9539  0.8975  0.8975  0.7433  0.7433  0.6097  0.6097
  0.8040  0.5684  0.6907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.71763355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57598822
  PAW double counting   =      7190.11917104    -7206.66656385
  entropy T*S    EENTRO =        -0.00025501
  eigenvalues    EBANDS =      -985.52936693
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77599203 eV

  energy without entropy =     -156.77573702  energy(sigma->0) =     -156.77590703


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




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


    POTLOK:  cpu time     14.8903: real time     15.0082
    SETDIJ:  cpu time      0.1400: real time      0.1408
     EDDAV:  cpu time    137.1752: real time    138.3280
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time     23.3034: real time     23.5110
    MIXING:  cpu time      0.5886: real time      0.5931
    --------------------------------------------
      LOOP:  cpu time    176.0994: real time    177.5829

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.5877369E-03  (-0.8670157E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3270674 magnetization 

 Broyden mixing:
  rms(total) = 0.65356E-02    rms(broyden)= 0.65341E-02
  rms(prec ) = 0.80691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2886
 29.3634 12.6243  5.2367  5.2367  4.2186  4.2186  2.9474  2.4909  2.4909  2.1352
  2.1352  1.9785  1.9785  1.9594  1.7705  1.3132  1.3132  1.0231  1.0231  0.6452
  0.6452  0.1931  0.1931  0.9762  0.9762  0.0088  1.1214  0.1965  0.1965  0.7357
  0.7357  0.5982  0.5982  0.4840  0.4840  0.9235  0.9235  0.4720  0.6836  0.6836
  0.7480  0.7196  0.7196  0.5812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.65802253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57562352
  PAW double counting   =      7190.07353893    -7206.62110923
  entropy T*S    EENTRO =        -0.00033833
  eigenvalues    EBANDS =      -985.58776471
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77540430 eV

  energy without entropy =     -156.77506596  energy(sigma->0) =     -156.77529152


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




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


    POTLOK:  cpu time     14.9270: real time     15.0504
    SETDIJ:  cpu time      0.1465: real time      0.1475
     EDDAV:  cpu time    140.9527: real time    142.1748
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     23.4778: real time     23.6630
    MIXING:  cpu time      0.4733: real time      0.4763
    --------------------------------------------
      LOOP:  cpu time    179.9785: real time    181.5131

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.2942044E-03  (-0.9446758E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3235166 magnetization 

 Broyden mixing:
  rms(total) = 0.28798E-01    rms(broyden)= 0.28798E-01
  rms(prec ) = 0.36677E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4281
 28.6930 16.5952  5.2803  4.1488  3.7553  3.7553  2.2444  2.2444  2.2221  2.2221
  2.1717  1.9521  1.9521  1.5253  1.5253  1.6295  1.0796  1.0796  0.0082  0.2589
  0.2589  0.5254  0.5254  0.7638  0.7638  0.1948  0.1948  0.8698  0.8698  0.6979
  0.6979  0.3651  0.4672  0.5998  0.5998  0.7958  0.7958  0.9682  0.9141  0.9141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.78560004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57638318
  PAW double counting   =      7190.08580472    -7206.63323429
  entropy T*S    EENTRO =        -0.00037141
  eigenvalues    EBANDS =      -985.46134871
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77569850 eV

  energy without entropy =     -156.77532709  energy(sigma->0) =     -156.77557470


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




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


    POTLOK:  cpu time     14.8823: real time     15.0131
    SETDIJ:  cpu time      0.1418: real time      0.1428
     EDDAV:  cpu time    142.0412: real time    143.2168
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time     23.3254: real time     23.5191
    MIXING:  cpu time      0.6092: real time      0.6128
    --------------------------------------------
      LOOP:  cpu time    181.0018: real time    182.5065

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.2716306E-03  (-0.7403308E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3269110 magnetization 

 Broyden mixing:
  rms(total) = 0.51845E-02    rms(broyden)= 0.51836E-02
  rms(prec ) = 0.63441E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4218
 28.7049 16.9656  5.6799  4.1405  4.1405  3.3282  2.8801  2.8801  1.9938  1.9938
  2.1709  2.0005  2.0005  1.6527  1.5759  1.5759  0.9667  0.9667  0.0088  0.2683
  0.2683  0.7847  0.7847  0.5643  0.5643  0.1795  0.1795  0.8704  0.8704  1.0353
  0.6533  0.6533  0.9092  0.9092  0.7855  0.7855  0.3678  0.5180  0.5180  0.5987
  0.5987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.69979288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57578684
  PAW double counting   =      7190.03847601    -7206.58599531
  entropy T*S    EENTRO =        -0.00035415
  eigenvalues    EBANDS =      -985.54621542
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77542687 eV

  energy without entropy =     -156.77507272  energy(sigma->0) =     -156.77530882


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




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


    POTLOK:  cpu time     14.9147: real time     15.0367
    SETDIJ:  cpu time      0.1428: real time      0.1437
     EDDAV:  cpu time    113.8650: real time    114.7876
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     23.4884: real time     23.6534
    MIXING:  cpu time      0.5166: real time      0.5201
    --------------------------------------------
      LOOP:  cpu time    152.9286: real time    154.1428

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.8208217E-04  (-0.2328235E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3250063 magnetization 

 Broyden mixing:
  rms(total) = 0.13847E-01    rms(broyden)= 0.13847E-01
  rms(prec ) = 0.17655E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4638
 29.7798 18.2866  5.6920  4.3777  3.9983  3.9983  2.7576  2.7576  2.0373  2.0373
  2.2702  2.0540  2.0540  1.9986  1.6323  0.9941  0.9941  0.0065  0.3662  0.3662
  0.8134  0.8134  1.2239  0.3697  0.3697  0.1736  1.0745  1.0745  0.6861  0.6861
  0.8609  0.8609  0.3151  0.3151  0.9607  0.7740  0.7740  0.3854  0.7134  0.6346
  0.5713  0.5713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.75852327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57618979
  PAW double counting   =      7190.04593915    -7206.59337186
  entropy T*S    EENTRO =        -0.00042722
  eigenvalues    EBANDS =      -985.48798358
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77550895 eV

  energy without entropy =     -156.77508174  energy(sigma->0) =     -156.77536655


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time     14.9244: real time     15.0394
    SETDIJ:  cpu time      0.1435: real time      0.1443
     EDDAV:  cpu time    108.7266: real time    109.5805
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time     24.1164: real time     24.4760
    MIXING:  cpu time      0.6134: real time      0.6172
    --------------------------------------------
      LOOP:  cpu time    148.5262: real time    149.8594

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.5678294E-04  (-0.3957236E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3261815 magnetization 

 Broyden mixing:
  rms(total) = 0.28293E-02    rms(broyden)= 0.28292E-02
  rms(prec ) = 0.33711E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4962
 29.8716 20.5631  5.8405  4.5026  4.0551  4.0551  2.7232  2.7232  2.1166  2.1166
  2.3615  2.0916  2.0916  2.0254  1.4228  1.0032  1.0032  0.7453  0.7453  1.0474
  1.0474  1.1704  1.1704  0.0058  0.2981  0.2981  0.4449  0.4449  0.8505  0.8505
  0.1481  0.2734  0.2734  0.6744  0.6744  0.3983  0.9399  0.8035  0.8035  0.7627
  0.6585  0.6585  0.5814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.75409991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57608396
  PAW double counting   =      7190.02129015    -7206.56874991
  entropy T*S    EENTRO =        -0.00040119
  eigenvalues    EBANDS =      -985.49224331
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77545217 eV

  energy without entropy =     -156.77505098  energy(sigma->0) =     -156.77531844


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time     14.9566: real time     15.0723
    SETDIJ:  cpu time      0.1416: real time      0.1425
     EDDAV:  cpu time    108.2403: real time    109.0841
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time     23.3936: real time     23.5565
    MIXING:  cpu time      0.6128: real time      0.6164
    --------------------------------------------
      LOOP:  cpu time    147.3469: real time    148.4739

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.4097303E-04  (-0.9925136E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3255983 magnetization 

 Broyden mixing:
  rms(total) = 0.80435E-02    rms(broyden)= 0.80435E-02
  rms(prec ) = 0.10215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5698
 29.9909 23.2218  6.8952  4.6569  4.2319  4.2319  2.7803  2.7803  2.2807  2.2807
  2.0913  2.0913  2.0283  2.0283  1.0737  1.0737  1.5006  1.3173  1.3173  0.8999
  0.8999  0.5746  0.5746  0.0058  0.2183  0.2183  0.1772  0.1772  0.9602  0.9602
  0.9867  0.9867  0.4911  0.4911  0.9552  0.4379  0.4379  0.6517  0.6517  0.6955
  0.6955  0.5848  0.7508  0.7160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.78762445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57625287
  PAW double counting   =      7190.03437467    -7206.58179208
  entropy T*S    EENTRO =        -0.00042214
  eigenvalues    EBANDS =      -985.45895005
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77549314 eV

  energy without entropy =     -156.77507100  energy(sigma->0) =     -156.77535243


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time     14.9781: real time     15.0869
    SETDIJ:  cpu time      0.1422: real time      0.1430
     EDDAV:  cpu time    115.2700: real time    116.2109
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time     23.3033: real time     23.6788
    MIXING:  cpu time      0.6136: real time      0.6173
    --------------------------------------------
      LOOP:  cpu time    154.3082: real time    155.7378

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.1247370E-04  (-0.2054009E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3265980 magnetization 

 Broyden mixing:
  rms(total) = 0.25640E-02    rms(broyden)= 0.25638E-02
  rms(prec ) = 0.29796E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4866
 28.5057 17.2100  6.7561  4.1257  4.1257  3.0397  2.7066  2.7066  2.1955  2.1955
  2.0693  1.6732  1.6732  1.6995  1.6995  1.6788  1.3709  1.0148  1.0148  0.0056
  0.7475  0.7475  0.1064  0.3215  0.3215  1.0629  0.4789  0.4789  0.8423  0.8423
  0.6818  0.6818  0.4889  0.4889  0.4474  0.4474  0.7501  0.7501  0.6085  0.7036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.80646277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57628445
  PAW double counting   =      7190.01615047    -7206.56356189
  entropy T*S    EENTRO =        -0.00037656
  eigenvalues    EBANDS =      -985.44020736
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77550562 eV

  energy without entropy =     -156.77512906  energy(sigma->0) =     -156.77538010


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time     14.9727: real time     15.0699
    SETDIJ:  cpu time      0.1408: real time      0.1416
     EDDAV:  cpu time    135.9716: real time    136.9824
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     23.3947: real time     23.5556
    MIXING:  cpu time      0.6129: real time      0.6164
    --------------------------------------------
      LOOP:  cpu time    175.0940: real time    176.3671

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.4091259E-04  (-0.4336882E-06)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3261599 magnetization 

 Broyden mixing:
  rms(total) = 0.25719E-02    rms(broyden)= 0.25719E-02
  rms(prec ) = 0.31651E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5611
 32.1465 17.2931  6.9641  4.4809  3.5859  3.5859  2.7202  2.7202  2.1935  2.1935
  1.9593  1.9593  2.0843  1.7222  1.6311  1.6311  0.9691  0.9691  1.3289  0.0052
  0.8322  0.8322  1.0324  0.1097  0.3470  0.3470  0.5669  0.5669  0.8366  0.8366
  0.6609  0.6609  0.5242  0.5242  0.4442  0.4442  0.4374  0.8444  0.6085  0.7029
  0.7029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.85198663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57653894
  PAW double counting   =      7190.02951952    -7206.57684780
  entropy T*S    EENTRO =        -0.00040210
  eigenvalues    EBANDS =      -985.39503650
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77554653 eV

  energy without entropy =     -156.77514443  energy(sigma->0) =     -156.77541250


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time     14.9267: real time     15.0325
    SETDIJ:  cpu time      0.1412: real time      0.1422
     EDDAV:  cpu time    116.6951: real time    117.6232
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time     23.4605: real time     23.6188
    MIXING:  cpu time      0.5048: real time      0.5079
    --------------------------------------------
      LOOP:  cpu time    155.7302: real time    156.9265

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.2812185E-04  (-0.9087636E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3269462 magnetization 

 Broyden mixing:
  rms(total) = 0.53746E-02    rms(broyden)= 0.53746E-02
  rms(prec ) = 0.67983E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6039
 33.4353 17.9612  6.9388  5.5500  3.5724  3.5724  2.7023  2.7023  2.3121  2.3121
  2.1472  2.1472  2.1500  1.7873  1.5013  1.5013  0.9590  0.9590  1.3128  0.0049
  0.8739  0.8739  0.1105  0.3231  0.3231  0.6184  0.6184  0.9782  0.9782  0.8491
  0.8491  0.4936  0.4936  0.7255  0.7255  0.8108  0.4304  0.4304  0.4849  0.5798
  0.5798  0.6835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.87222556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57640824
  PAW double counting   =      7189.99701200    -7206.54430907
  entropy T*S    EENTRO =        -0.00034720
  eigenvalues    EBANDS =      -985.37478110
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77557465 eV

  energy without entropy =     -156.77522745  energy(sigma->0) =     -156.77545892


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time     14.9125: real time     15.0228
    SETDIJ:  cpu time      0.1413: real time      0.1420
     EDDAV:  cpu time    113.9056: real time    114.8111
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     23.3578: real time     23.5254
    MIXING:  cpu time      0.6043: real time      0.6079
    --------------------------------------------
      LOOP:  cpu time    152.9228: real time    154.1105

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.1099629E-04  (-0.6270398E-08)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3269325 magnetization 

 Broyden mixing:
  rms(total) = 0.52767E-02    rms(broyden)= 0.52767E-02
  rms(prec ) = 0.66756E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7350
 37.2289 19.7876  6.6307  6.3740  3.6742  3.6742  2.6616  2.6616  2.3543  2.3543
  2.2582  2.2582  2.1719  1.7334  1.7334  1.7693  1.1072  1.1072  0.8505  0.8505
  1.1035  1.1035  0.0049  0.3610  0.3610  0.1104  0.8837  0.8837  0.9194  0.9194
  0.4424  0.4424  0.7882  0.7882  0.7343  0.7343  0.5789  0.5789  0.4295  0.4295
  0.4866  0.5831  0.6977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.88099267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57637788
  PAW double counting   =      7190.00913342    -7206.55644045
  entropy T*S    EENTRO =        -0.00034707
  eigenvalues    EBANDS =      -985.36598480
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77558565 eV

  energy without entropy =     -156.77523858  energy(sigma->0) =     -156.77546996


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time     14.9886: real time     15.0999
    SETDIJ:  cpu time      0.1412: real time      0.1424
     EDDAV:  cpu time    120.7265: real time    121.6806
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time     23.3974: real time     23.5614
    MIXING:  cpu time      0.5822: real time      0.5855
    --------------------------------------------
      LOOP:  cpu time    159.8378: real time    161.0715

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.3508058E-04  (-0.9972485E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3269983 magnetization 

 Broyden mixing:
  rms(total) = 0.58674E-02    rms(broyden)= 0.58674E-02
  rms(prec ) = 0.74472E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9189
 46.0478 19.7867  7.0148  6.4909  3.9167  3.9167  2.7450  2.7450  2.3077  2.3077
  2.2206  2.2206  2.1722  1.7348  1.7348  1.7662  0.9450  0.9450  1.1057  1.1057
  0.0047  1.1155  1.1155  0.0997  0.4892  0.4892  0.8530  0.8530  0.3475  0.3475
  0.9239  0.9239  0.7538  0.7538  0.3895  0.5572  0.5572  0.4924  0.4924  0.8465
  0.8465  0.5836  0.6828  0.6828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.86118228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57613124
  PAW double counting   =      7190.01011236    -7206.55743231
  entropy T*S    EENTRO =        -0.00034022
  eigenvalues    EBANDS =      -985.38557756
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77562073 eV

  energy without entropy =     -156.77528051  energy(sigma->0) =     -156.77550732


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time     15.0220: real time     15.1349
    SETDIJ:  cpu time      0.1421: real time      0.1434
     EDDAV:  cpu time    118.8107: real time    119.6974
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time     23.4168: real time     23.5721
    MIXING:  cpu time      0.5785: real time      0.5817
    --------------------------------------------
      LOOP:  cpu time    157.9710: real time    159.1302

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.6238042E-05  (-0.4356890E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3265281 magnetization 

 Broyden mixing:
  rms(total) = 0.14149E-02    rms(broyden)= 0.14148E-02
  rms(prec ) = 0.17443E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8263
 48.3542 10.2967  5.9606  5.9606  3.1268  3.1268  2.4568  2.4568  2.0060  2.0060
  2.1656  2.0268  2.0268  1.7991  1.7991  1.3654  0.0063  0.8630  0.8630  1.0558
  1.0558  0.9903  0.9903  0.1402  0.2894  0.2894  1.0092  1.0092  0.5503  0.5503
  0.9832  0.3642  0.5445  0.5445  0.5120  0.5120  0.7107  0.7107  0.7873  0.7873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.85577243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57602688
  PAW double counting   =      7190.01747985    -7206.56479589
  entropy T*S    EENTRO =        -0.00037468
  eigenvalues    EBANDS =      -985.39085873
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77562697 eV

  energy without entropy =     -156.77525228  energy(sigma->0) =     -156.77550207


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time     15.0102: real time     15.1370
    SETDIJ:  cpu time      0.1421: real time      0.1431
     EDDAV:  cpu time    107.7496: real time    108.6018
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time     23.4855: real time     23.6491
    MIXING:  cpu time      0.5028: real time      0.5072
    --------------------------------------------
      LOOP:  cpu time    146.8924: real time    148.0403

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.5226262E-05  ( 0.1304478E-08)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3265372 magnetization 

 Broyden mixing:
  rms(total) = 0.14434E-02    rms(broyden)= 0.14434E-02
  rms(prec ) = 0.17982E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8815
 50.2934 10.4517  6.6158  6.6158  3.0747  3.0747  2.5373  2.5373  2.1650  2.1650
  2.2955  2.0273  2.0273  1.7202  1.7202  1.8194  1.2300  1.2300  0.8340  0.8340
  0.0084  0.1334  0.2594  0.2594  0.9390  0.9390  0.5702  0.5702  1.0391  1.0391
  0.8942  0.8942  0.3848  0.5501  0.5501  0.5227  0.5227  0.6554  0.6554  0.7729
  0.7125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.84388274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57591142
  PAW double counting   =      7190.01771057    -7206.56503281
  entropy T*S    EENTRO =        -0.00037415
  eigenvalues    EBANDS =      -985.40263252
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77563219 eV

  energy without entropy =     -156.77525804  energy(sigma->0) =     -156.77550748


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time     15.0059: real time     15.1051
    SETDIJ:  cpu time      0.1436: real time      0.1447
     EDDAV:  cpu time    123.4792: real time    124.4205
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     23.3603: real time     23.5249
    MIXING:  cpu time      0.6062: real time      0.6096
    --------------------------------------------
      LOOP:  cpu time    162.5966: real time    163.8062

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.1233985E-04  (-0.7285037E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3263378 magnetization 

 Broyden mixing:
  rms(total) = 0.69405E-03    rms(broyden)= 0.69401E-03
  rms(prec ) = 0.88550E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0206
 53.3219 11.3395  8.2023  8.2023  2.9373  2.9373  2.8900  2.4961  2.4961  2.2700
  2.2700  2.1052  2.1052  1.8007  1.8007  1.8115  1.2345  1.2345  0.8357  0.8357
  0.0082  0.9526  0.9526  1.1053  1.1053  0.0781  0.2673  0.2673  0.5307  0.5307
  0.8922  0.8922  0.5676  0.5676  0.3722  0.8064  0.7266  0.7266  0.7126  0.5736
  0.5736  0.5307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.81488546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57565563
  PAW double counting   =      7190.03040793    -7206.57773053
  entropy T*S    EENTRO =        -0.00038568
  eigenvalues    EBANDS =      -985.43137447
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77564453 eV

  energy without entropy =     -156.77525886  energy(sigma->0) =     -156.77551597


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time     14.7932: real time     14.8995
    SETDIJ:  cpu time      0.1392: real time      0.1407
     EDDAV:  cpu time    114.0309: real time    114.9519
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time     23.3837: real time     23.5437
    MIXING:  cpu time      0.5929: real time      0.5963
    --------------------------------------------
      LOOP:  cpu time    152.9417: real time    154.1342

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.3061985E-05  (-0.4581091E-08)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3264792 magnetization 

 Broyden mixing:
  rms(total) = 0.68659E-03    rms(broyden)= 0.68658E-03
  rms(prec ) = 0.86843E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0055
 53.6893 11.8248  8.2522  8.2522  3.5435  2.8070  2.8070  2.3785  2.3785  2.4232
  2.4232  1.8263  1.8263  2.0756  2.0756  1.9644  1.2808  1.2808  0.8201  0.8201
  1.1710  1.1710  0.9369  0.9369  0.0105  0.0699  0.2641  0.2641  0.5446  0.5446
  0.8721  0.8721  0.5918  0.5918  0.3574  0.6763  0.6763  0.5155  0.5155  0.8015
  0.7122  0.7122  0.6796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.79448744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57554591
  PAW double counting   =      7190.02579371    -7206.57311869
  entropy T*S    EENTRO =        -0.00037706
  eigenvalues    EBANDS =      -985.45167207
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77564759 eV

  energy without entropy =     -156.77527054  energy(sigma->0) =     -156.77552191


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time     14.7115: real time     14.8346
    SETDIJ:  cpu time      0.1438: real time      0.1446
     EDDAV:  cpu time    126.0150: real time    126.9767
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time    140.8718: real time    141.9574

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.6765185E-06  ( 0.1698225E-07)
 number of electron      80.0000000 magnetization 
 augmentation part        2.3264792 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.93631463
  Ewald energy   TEWEN  =     94475.98622795
  -Hartree energ DENC   =    -97330.78919711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.57552716
  PAW double counting   =      7190.02160601    -7206.56891867
  entropy T*S    EENTRO =        -0.00037856
  eigenvalues    EBANDS =      -985.45695514
  atomic energy  EATOM  =      3393.52012546
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -156.77564827 eV

  energy without entropy =     -156.77526971  energy(sigma->0) =     -156.77552208


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.0777       2 -56.5220       3 -60.1256       4 -59.0516       5 -61.1539
       6 -56.8426       7 -58.0044       8 -62.4787       9 -43.2420      10 -41.0745
      11 -44.3252      12 -45.3044      13 -46.7407      14 -40.3602      15 -47.4268
      16 -42.1897      17 -73.7019      18 -71.5879      19 -76.5262      20 -72.6311
      21 -70.0844      22 -70.4535      23 -74.7407      24 -75.9382
 
 
 
 E-fermi :  -4.7517     XC(G=0):  -2.0931     alpha+bet : -1.3224

 Fermi energy:        -4.7517261295

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7583      2.00000
      2     -25.0753      2.00000
      3     -23.8909      2.00000
      4     -22.8490      2.00000
      5     -21.7792      2.00000
      6     -20.7292      2.00000
      7     -19.5867      2.00000
      8     -19.1846      2.00000
      9     -17.6279      2.00000
     10     -16.9610      2.00000
     11     -15.7816      2.00000
     12     -14.7920      2.00000
     13     -13.7148      2.00000
     14     -12.6669      2.00000
     15     -11.9719      2.00000
     16     -11.8815      2.00000
     17     -11.6177      2.00000
     18     -11.5254      2.00000
     19     -11.2286      2.00000
     20     -10.9880      2.00000
     21     -10.8323      2.00000
     22     -10.8268      2.00000
     23     -10.0203      2.00000
     24      -9.8768      2.00000
     25      -9.6764      2.00000
     26      -8.9860      2.00000
     27      -8.8191      2.00000
     28      -8.6281      2.00000
     29      -7.9066      2.00000
     30      -7.7533      2.00000
     31      -7.5599      2.00000
     32      -6.9098      2.00000
     33      -6.6937      2.00000
     34      -6.5066      2.00000
     35      -5.5839      2.00000
     36      -5.5742      2.00000
     37      -5.3683      2.00000
     38      -4.9215      2.00000
     39      -4.7862      2.00001
     40      -4.7278     -0.00368
     41      -4.6077     -0.00000
     42      -3.8182      0.00000
     43      -3.4035      0.00000
     44      -3.2871      0.00000
     45      -2.8312      0.00000
     46      -2.5723      0.00000
     47      -2.4689      0.00000
     48      -1.6277      0.00000
     49      -1.5028      0.00000
     50      -1.3666      0.00000
     51      -0.8112      0.00000
     52      -0.5671      0.00000
     53      -0.5661      0.00000
     54      -0.3231      0.00000
     55      -0.0801      0.00000
     56       0.4700      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7544      2.00000
      2     -25.0726      2.00000
      3     -23.8878      2.00000
      4     -22.8460      2.00000
      5     -21.7761      2.00000
      6     -20.7262      2.00000
      7     -19.5831      2.00000
      8     -19.1831      2.00000
      9     -17.6203      2.00000
     10     -16.9568      2.00000
     11     -15.7777      2.00000
     12     -14.7883      2.00000
     13     -13.7112      2.00000
     14     -12.6634      2.00000
     15     -11.9751      2.00000
     16     -11.8607      2.00000
     17     -11.6600      2.00000
     18     -11.5218      2.00000
     19     -11.2303      2.00000
     20     -10.9859      2.00000
     21     -10.8615      2.00000
     22     -10.8289      2.00000
     23     -10.0231      2.00000
     24      -9.8702      2.00000
     25      -9.7120      2.00000
     26      -8.9890      2.00000
     27      -8.8138      2.00000
     28      -8.6633      2.00000
     29      -7.9096      2.00000
     30      -7.7477      2.00000
     31      -7.5951      2.00000
     32      -6.9132      2.00000
     33      -6.6889      2.00000
     34      -6.5419      2.00000
     35      -5.5937      2.00000
     36      -5.5747      2.00000
     37      -5.4008      2.00000
     38      -4.9174      2.00000
     39      -4.7959      2.00000
     40      -4.7513      0.92538
     41      -4.5678     -0.00000
     42      -3.7970      0.00000
     43      -3.6343      0.00000
     44      -3.0109      0.00000
     45      -2.8465      0.00000
     46      -2.6993      0.00000
     47      -2.3446      0.00000
     48      -1.6417      0.00000
     49      -1.5428      0.00000
     50      -1.3899      0.00000
     51      -0.6886      0.00000
     52      -0.5833      0.00000
     53      -0.5035      0.00000
     54      -0.4106      0.00000
     55       0.0345      0.00000
     56       0.5829      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7445      2.00000
      2     -25.0658      2.00000
      3     -23.8799      2.00000
      4     -22.8383      2.00000
      5     -21.7683      2.00000
      6     -20.7185      2.00000
      7     -19.5739      2.00000
      8     -19.1792      2.00000
      9     -17.6008      2.00000
     10     -16.9462      2.00000
     11     -15.7679      2.00000
     12     -14.7793      2.00000
     13     -13.7023      2.00000
     14     -12.6545      2.00000
     15     -11.9859      2.00000
     16     -11.8055      2.00000
     17     -11.7623      2.00000
     18     -11.5129      2.00000
     19     -11.2360      2.00000
     20     -10.9829      2.00000
     21     -10.9442      2.00000
     22     -10.8204      2.00000
     23     -10.0319      2.00000
     24      -9.8533      2.00000
     25      -9.7982      2.00000
     26      -8.9978      2.00000
     27      -8.8005      2.00000
     28      -8.7483      2.00000
     29      -7.9188      2.00000
     30      -7.7336      2.00000
     31      -7.6803      2.00000
     32      -6.9231      2.00000
     33      -6.6769      2.00000
     34      -6.6275      2.00000
     35      -5.6493      2.00000
     36      -5.5500      2.00000
     37      -5.4789      2.00000
     38      -4.9079      2.00000
     39      -4.8222      2.00000
     40      -4.8023      2.00000
     41      -4.5519     -0.00000
     42      -3.7418      0.00000
     43      -3.6923      0.00000
     44      -3.1431      0.00000
     45      -2.8871      0.00000
     46      -2.4388      0.00000
     47      -2.0344      0.00000
     48      -1.8762      0.00000
     49      -1.6769      0.00000
     50      -1.0664      0.00000
     51      -0.8489      0.00000
     52      -0.6273      0.00000
     53      -0.3851      0.00000
     54      -0.1025      0.00000
     55       0.2251      0.00000
     56       0.3631      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7331      2.00000
      2     -25.0581      2.00000
      3     -23.8708      2.00000
      4     -22.8295      2.00000
      5     -21.7595      2.00000
      6     -20.7098      2.00000
      7     -19.5633      2.00000
      8     -19.1749      2.00000
      9     -17.5784      2.00000
     10     -16.9342      2.00000
     11     -15.7571      2.00000
     12     -14.7693      2.00000
     13     -13.6925      2.00000
     14     -12.6447      2.00000
     15     -12.0032      2.00000
     16     -11.8724      2.00000
     17     -11.7377      2.00000
     18     -11.5030      2.00000
     19     -11.2436      2.00000
     20     -11.0297      2.00000
     21     -10.9844      2.00000
     22     -10.8111      2.00000
     23     -10.0446      2.00000
     24      -9.8898      2.00000
     25      -9.8334      2.00000
     26      -9.0103      2.00000
     27      -8.8379      2.00000
     28      -8.7856      2.00000
     29      -7.9318      2.00000
     30      -7.7701      2.00000
     31      -7.7174      2.00000
     32      -6.9369      2.00000
     33      -6.7179      2.00000
     34      -6.6635      2.00000
     35      -5.7207      2.00000
     36      -5.5626      2.00000
     37      -5.5187      2.00000
     38      -4.9014      2.00000
     39      -4.8557      2.00000
     40      -4.8434      2.00000
     41      -4.6731     -0.00000
     42      -3.6751      0.00000
     43      -3.4958      0.00000
     44      -3.3206      0.00000
     45      -2.9372      0.00000
     46      -2.1859      0.00000
     47      -1.9185      0.00000
     48      -1.7163      0.00000
     49      -1.5649      0.00000
     50      -1.1584      0.00000
     51      -0.6781      0.00000
     52      -0.6488      0.00000
     53      -0.2794      0.00000
     54      -0.0735      0.00000
     55       0.0540      0.00000
     56       0.3227      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7257      2.00000
      2     -25.0531      2.00000
      3     -23.8649      2.00000
      4     -22.8237      2.00000
      5     -21.7537      2.00000
      6     -20.7041      2.00000
      7     -19.5563      2.00000
      8     -19.1721      2.00000
      9     -17.5635      2.00000
     10     -16.9264      2.00000
     11     -15.7501      2.00000
     12     -14.7630      2.00000
     13     -13.6862      2.00000
     14     -12.6386      2.00000
     15     -12.0161      2.00000
     16     -11.9429      2.00000
     17     -11.6896      2.00000
     18     -11.4967      2.00000
     19     -11.2484      2.00000
     20     -11.0809      2.00000
     21     -10.9891      2.00000
     22     -10.8053      2.00000
     23     -10.0547      2.00000
     24      -9.9459      2.00000
     25      -9.8200      2.00000
     26      -9.0200      2.00000
     27      -8.8924      2.00000
     28      -8.7759      2.00000
     29      -7.9420      2.00000
     30      -7.8247      2.00000
     31      -7.7068      2.00000
     32      -6.9473      2.00000
     33      -6.7728      2.00000
     34      -6.6549      2.00000
     35      -5.7703      2.00000
     36      -5.6156      2.00000
     37      -5.4959      2.00000
     38      -4.9043      2.00000
     39      -4.8801      2.00000
     40      -4.8565      2.00000
     41      -4.7839      2.00005
     42      -3.6395      0.00000
     43      -3.6287      0.00000
     44      -2.9726      0.00000
     45      -2.8391      0.00000
     46      -2.3829      0.00000
     47      -1.7414      0.00000
     48      -1.6974      0.00000
     49      -1.3765      0.00000
     50      -1.0775      0.00000
     51      -0.7116      0.00000
     52      -0.6529      0.00000
     53      -0.3323      0.00000
     54      -0.2558      0.00000
     55       0.2108      0.00000
     56       0.4090      0.00000

 k-point     6 :       0.0000    0.1111    0.0000
  band No.  band energies     occupation 
      1     -25.7569      2.00000
      2     -25.0750      2.00000
      3     -23.8903      2.00000
      4     -22.8485      2.00000
      5     -21.7786      2.00000
      6     -20.7287      2.00000
      7     -19.5855      2.00000
      8     -19.1853      2.00000
      9     -17.6261      2.00000
     10     -16.9637      2.00000
     11     -15.7852      2.00000
     12     -14.7959      2.00000
     13     -13.7189      2.00000
     14     -12.6711      2.00000
     15     -12.0046      2.00000
     16     -11.8488      2.00000
     17     -11.6105      2.00000
     18     -11.5295      2.00000
     19     -11.2371      2.00000
     20     -10.9812      2.00000
     21     -10.8361      2.00000
     22     -10.8285      2.00000
     23     -10.0366      2.00000
     24      -9.8597      2.00000
     25      -9.6753      2.00000
     26      -9.0007      2.00000
     27      -8.8043      2.00000
     28      -8.6277      2.00000
     29      -7.9221      2.00000
     30      -7.7377      2.00000
     31      -7.5593      2.00000
     32      -6.9241      2.00000
     33      -6.6805      2.00000
     34      -6.5064      2.00000
     35      -5.6506      2.00000
     36      -5.5238      2.00000
     37      -5.3651      2.00000
     38      -4.9197      2.00000
     39      -4.7804      2.00039
     40      -4.7340     -0.03100
     41      -4.6208     -0.00000
     42      -3.9042      0.00000
     43      -3.3976      0.00000
     44      -3.0601      0.00000
     45      -2.8995      0.00000
     46      -2.5835      0.00000
     47      -2.3873      0.00000
     48      -1.7117      0.00000
     49      -1.4255      0.00000
     50      -1.3760      0.00000
     51      -0.7373      0.00000
     52      -0.6582      0.00000
     53      -0.4690      0.00000
     54      -0.3338      0.00000
     55      -0.0034      0.00000
     56       0.4215      0.00000

 k-point     7 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -25.7531      2.00000
      2     -25.0723      2.00000
      3     -23.8872      2.00000
      4     -22.8454      2.00000
      5     -21.7755      2.00000
      6     -20.7257      2.00000
      7     -19.5820      2.00000
      8     -19.1836      2.00000
      9     -17.6185      2.00000
     10     -16.9587      2.00000
     11     -15.7804      2.00000
     12     -14.7913      2.00000
     13     -13.7143      2.00000
     14     -12.6665      2.00000
     15     -11.9974      2.00000
     16     -11.8474      2.00000
     17     -11.6513      2.00000
     18     -11.5249      2.00000
     19     -11.2370      2.00000
     20     -10.9816      2.00000
     21     -10.8633      2.00000
     22     -10.8318      2.00000
     23     -10.0357      2.00000
     24      -9.8604      2.00000
     25      -9.7106      2.00000
     26      -9.0005      2.00000
     27      -8.8050      2.00000
     28      -8.6627      2.00000
     29      -7.9217      2.00000
     30      -7.7385      2.00000
     31      -7.5942      2.00000
     32      -6.9245      2.00000
     33      -6.6811      2.00000
     34      -6.5416      2.00000
     35      -5.6465      2.00000
     36      -5.5399      2.00000
     37      -5.3968      2.00000
     38      -4.9158      2.00000
     39      -4.7893      2.00000
     40      -4.7568      1.75227
     41      -4.5797     -0.00000
     42      -3.8579      0.00000
     43      -3.5863      0.00000
     44      -2.9686      0.00000
     45      -2.8336      0.00000
     46      -2.6535      0.00000
     47      -2.2718      0.00000
     48      -1.7256      0.00000
     49      -1.5272      0.00000
     50      -1.3142      0.00000
     51      -0.6760      0.00000
     52      -0.6189      0.00000
     53      -0.4860      0.00000
     54      -0.3329      0.00000
     55       0.1109      0.00000
     56       0.3937      0.00000

 k-point     8 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -25.7434      2.00000
      2     -25.0655      2.00000
      3     -23.8793      2.00000
      4     -22.8377      2.00000
      5     -21.7678      2.00000
      6     -20.7180      2.00000
      7     -19.5729      2.00000
      8     -19.1795      2.00000
      9     -17.5991      2.00000
     10     -16.9462      2.00000
     11     -15.7682      2.00000
     12     -14.7797      2.00000
     13     -13.7027      2.00000
     14     -12.6549      2.00000
     15     -11.9894      2.00000
     16     -11.8495      2.00000
     17     -11.7344      2.00000
     18     -11.5133      2.00000
     19     -11.2383      2.00000
     20     -10.9889      2.00000
     21     -10.9423      2.00000
     22     -10.8210      2.00000
     23     -10.0365      2.00000
     24      -9.8666      2.00000
     25      -9.7897      2.00000
     26      -9.0023      2.00000
     27      -8.8117      2.00000
     28      -8.7413      2.00000
     29      -7.9234      2.00000
     30      -7.7452      2.00000
     31      -7.6728      2.00000
     32      -6.9278      2.00000
     33      -6.6876      2.00000
     34      -6.6210      2.00000
     35      -5.6579      2.00000
     36      -5.5690      2.00000
     37      -5.4667      2.00000
     38      -4.9070      2.00000
     39      -4.8140      2.00000
     40      -4.8060      2.00000
     41      -4.5429     -0.00000
     42      -3.8186      0.00000
     43      -3.6238      0.00000
     44      -3.1437      0.00000
     45      -2.9060      0.00000
     46      -2.3254      0.00000
     47      -1.9669      0.00000
     48      -1.8826      0.00000
     49      -1.6966      0.00000
     50      -0.9935      0.00000
     51      -0.8578      0.00000
     52      -0.6453      0.00000
     53      -0.3286      0.00000
     54      -0.0488      0.00000
     55       0.2219      0.00000
     56       0.4395      0.00000

 k-point     9 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1     -25.7324      2.00000
      2     -25.0577      2.00000
      3     -23.8702      2.00000
      4     -22.8290      2.00000
      5     -21.7589      2.00000
      6     -20.7093      2.00000
      7     -19.5626      2.00000
      8     -19.1748      2.00000
      9     -17.5767      2.00000
     10     -16.9319      2.00000
     11     -15.7544      2.00000
     12     -14.7667      2.00000
     13     -13.6898      2.00000
     14     -12.6421      2.00000
     15     -11.9998      2.00000
     16     -11.9070      2.00000
     17     -11.7489      2.00000
     18     -11.5003      2.00000
     19     -11.2418      2.00000
     20     -11.0385      2.00000
     21     -10.9858      2.00000
     22     -10.8090      2.00000
     23     -10.0437      2.00000
     24      -9.9112      2.00000
     25      -9.8314      2.00000
     26      -9.0094      2.00000
     27      -8.8571      2.00000
     28      -8.7835      2.00000
     29      -7.9309      2.00000
     30      -7.7900      2.00000
     31      -7.7151      2.00000
     32      -6.9357      2.00000
     33      -6.7355      2.00000
     34      -6.6623      2.00000
     35      -5.7164      2.00000
     36      -5.5961      2.00000
     37      -5.5058      2.00000
     38      -4.9023      2.00000
     39      -4.8479      2.00000
     40      -4.8427      2.00000
     41      -4.6401     -0.00000
     42      -3.7786      0.00000
     43      -3.4501      0.00000
     44      -3.2476      0.00000
     45      -2.9536      0.00000
     46      -2.1604      0.00000
     47      -1.8805      0.00000
     48      -1.7297      0.00000
     49      -1.4961      0.00000
     50      -1.1299      0.00000
     51      -0.6993      0.00000
     52      -0.5772      0.00000
     53      -0.2029      0.00000
     54      -0.0394      0.00000
     55       0.0641      0.00000
     56       0.3963      0.00000

 k-point    10 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1     -25.7251      2.00000
      2     -25.0526      2.00000
      3     -23.8643      2.00000
      4     -22.8232      2.00000
      5     -21.7531      2.00000
      6     -20.7036      2.00000
      7     -19.5558      2.00000
      8     -19.1718      2.00000
      9     -17.5618      2.00000
     10     -16.9226      2.00000
     11     -15.7455      2.00000
     12     -14.7584      2.00000
     13     -13.6816      2.00000
     14     -12.6339      2.00000
     15     -12.0146      2.00000
     16     -11.9685      2.00000
     17     -11.7235      2.00000
     18     -11.4919      2.00000
     19     -11.2450      2.00000
     20     -11.0848      2.00000
     21     -10.9980      2.00000
     22     -10.8013      2.00000
     23     -10.0526      2.00000
     24      -9.9602      2.00000
     25      -9.8323      2.00000
     26      -9.0173      2.00000
     27      -8.9051      2.00000
     28      -8.7870      2.00000
     29      -7.9395      2.00000
     30      -7.8380      2.00000
     31      -7.7179      2.00000
     32      -6.9437      2.00000
     33      -6.7850      2.00000
     34      -6.6659      2.00000
     35      -5.7658      2.00000
     36      -5.6352      2.00000
     37      -5.4969      2.00000
     38      -4.9066      2.00000
     39      -4.8717      2.00000
     40      -4.8543      2.00000
     41      -4.7463      0.20998
     42      -3.7263      0.00000
     43      -3.5823      0.00000
     44      -2.9872      0.00000
     45      -2.7625      0.00000
     46      -2.3381      0.00000
     47      -1.7715      0.00000
     48      -1.6941      0.00000
     49      -1.3197      0.00000
     50      -1.0579      0.00000
     51      -0.7322      0.00000
     52      -0.5804      0.00000
     53      -0.2828      0.00000
     54      -0.1996      0.00000
     55       0.2918      0.00000
     56       0.3438      0.00000

 k-point    11 :       0.0000    0.2222    0.0000
  band No.  band energies     occupation 
      1     -25.7534      2.00000
      2     -25.0745      2.00000
      3     -23.8886      2.00000
      4     -22.8470      2.00000
      5     -21.7771      2.00000
      6     -20.7273      2.00000
      7     -19.5825      2.00000
      8     -19.1870      2.00000
      9     -17.6216      2.00000
     10     -16.9705      2.00000
     11     -15.7945      2.00000
     12     -14.8061      2.00000
     13     -13.7293      2.00000
     14     -12.6815      2.00000
     15     -12.0456      2.00000
     16     -11.8106      2.00000
     17     -11.5917      2.00000
     18     -11.5399      2.00000
     19     -11.2569      2.00000
     20     -10.9622      2.00000
     21     -10.8457      2.00000
     22     -10.8331      2.00000
     23     -10.0675      2.00000
     24      -9.8275      2.00000
     25      -9.6724      2.00000
     26      -9.0304      2.00000
     27      -8.7742      2.00000
     28      -8.6266      2.00000
     29      -7.9527      2.00000
     30      -7.7069      2.00000
     31      -7.5577      2.00000
     32      -6.9548      2.00000
     33      -6.6525      2.00000
     34      -6.5058      2.00000
     35      -5.7273      2.00000
     36      -5.4878      2.00000
     37      -5.3568      2.00000
     38      -4.9150      2.00000
     39      -4.7665      2.05712
     40      -4.7501      0.72697
     41      -4.6993     -0.00000
     42      -3.8742      0.00000
     43      -3.3821      0.00000
     44      -3.1058      0.00000
     45      -2.6119      0.00000
     46      -2.5607      0.00000
     47      -2.1743      0.00000
     48      -1.8952      0.00000
     49      -1.3994      0.00000
     50      -1.2166      0.00000
     51      -0.8602      0.00000
     52      -0.6142      0.00000
     53      -0.3608      0.00000
     54      -0.2961      0.00000
     55      -0.1110      0.00000
     56       0.2104      0.00000

 k-point    12 :       0.1111    0.2222    0.0000
  band No.  band energies     occupation 
      1     -25.7498      2.00000
      2     -25.0717      2.00000
      3     -23.8855      2.00000
      4     -22.8440      2.00000
      5     -21.7741      2.00000
      6     -20.7243      2.00000
      7     -19.5792      2.00000
      8     -19.1850      2.00000
      9     -17.6140      2.00000
     10     -16.9637      2.00000
     11     -15.7873      2.00000
     12     -14.7989      2.00000
     13     -13.7221      2.00000
     14     -12.6744      2.00000
     15     -12.0346      2.00000
     16     -11.8281      2.00000
     17     -11.6364      2.00000
     18     -11.5327      2.00000
     19     -11.2532      2.00000
     20     -10.9679      2.00000
     21     -10.8689      2.00000
     22     -10.8391      2.00000
     23     -10.0625      2.00000
     24      -9.8393      2.00000
     25      -9.7086      2.00000
     26      -9.0260      2.00000
     27      -8.7849      2.00000
     28      -8.6623      2.00000
     29      -7.9481      2.00000
     30      -7.7180      2.00000
     31      -7.5934      2.00000
     32      -6.9507      2.00000
     33      -6.6625      2.00000
     34      -6.5418      2.00000
     35      -5.7170      2.00000
     36      -5.5120      2.00000
     37      -5.3882      2.00000
     38      -4.9117      2.00000
     39      -4.7743      2.00637
     40      -4.7704      2.02385
     41      -4.6473     -0.00000
     42      -3.8287      0.00000
     43      -3.5177      0.00000
     44      -3.0984      0.00000
     45      -2.7574      0.00000
     46      -2.3724      0.00000
     47      -2.0688      0.00000
     48      -1.8825      0.00000
     49      -1.5270      0.00000
     50      -1.1075      0.00000
     51      -0.8425      0.00000
     52      -0.5307      0.00000
     53      -0.4722      0.00000
     54      -0.1854      0.00000
     55       0.0033      0.00000
     56       0.2329      0.00000

 k-point    13 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -25.7408      2.00000
      2     -25.0646      2.00000
      3     -23.8777      2.00000
      4     -22.8363      2.00000
      5     -21.7663      2.00000
      6     -20.7166      2.00000
      7     -19.5706      2.00000
      8     -19.1801      2.00000
      9     -17.5947      2.00000
     10     -16.9462      2.00000
     11     -15.7687      2.00000
     12     -14.7808      2.00000
     13     -13.7039      2.00000
     14     -12.6562      2.00000
     15     -12.0106      2.00000
     16     -11.8844      2.00000
     17     -11.7282      2.00000
     18     -11.5143      2.00000
     19     -11.2453      2.00000
     20     -10.9977      2.00000
     21     -10.9421      2.00000
     22     -10.8224      2.00000
     23     -10.0516      2.00000
     24      -9.8798      2.00000
     25      -9.7851      2.00000
     26      -9.0163      2.00000
     27      -8.8234      2.00000
     28      -8.7373      2.00000
     29      -7.9381      2.00000
     30      -7.7571      2.00000
     31      -7.6685      2.00000
     32      -6.9417      2.00000
     33      -6.6994      2.00000
     34      -6.6176      2.00000
     35      -5.6974      2.00000
     36      -5.5795      2.00000
     37      -5.4541      2.00000
     38      -4.9051      2.00000
     39      -4.8150      2.00000
     40      -4.7951      2.00000
     41      -4.5425     -0.00000
     42      -3.9159      0.00000
     43      -3.4543      0.00000
     44      -3.1581      0.00000
     45      -2.9448      0.00000
     46      -2.0862      0.00000
     47      -1.9027      0.00000
     48      -1.7665      0.00000
     49      -1.7332      0.00000
     50      -0.8893      0.00000
     51      -0.7954      0.00000
     52      -0.6803      0.00000
     53      -0.2534      0.00000
     54       0.1033      0.00000
     55       0.1945      0.00000
     56       0.2833      0.00000

 k-point    14 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -25.7305      2.00000
      2     -25.0566      2.00000
      3     -23.8688      2.00000
      4     -22.8276      2.00000
      5     -21.7575      2.00000
      6     -20.7079      2.00000
      7     -19.5608      2.00000
      8     -19.1745      2.00000
      9     -17.5724      2.00000
     10     -16.9260      2.00000
     11     -15.7475      2.00000
     12     -14.7602      2.00000
     13     -13.6831      2.00000
     14     -12.6355      2.00000
     15     -12.0006      2.00000
     16     -11.9687      2.00000
     17     -11.7898      2.00000
     18     -11.4933      2.00000
     19     -11.2384      2.00000
     20     -11.0595      2.00000
     21     -10.9929      2.00000
     22     -10.8034      2.00000
     23     -10.0446      2.00000
     24      -9.9464      2.00000
     25      -9.8418      2.00000
     26      -9.0092      2.00000
     27      -8.8891      2.00000
     28      -8.7925      2.00000
     29      -7.9313      2.00000
     30      -7.8229      2.00000
     31      -7.7241      2.00000
     32      -6.9344      2.00000
     33      -6.7660      2.00000
     34      -6.6719      2.00000
     35      -5.7089      2.00000
     36      -5.6496      2.00000
     37      -5.4984      2.00000
     38      -4.9053      2.00000
     39      -4.8460      2.00000
     40      -4.8252      2.00000
     41      -4.5528     -0.00000
     42      -3.9642      0.00000
     43      -3.3741      0.00000
     44      -3.0572      0.00000
     45      -2.9892      0.00000
     46      -2.1030      0.00000
     47      -1.8452      0.00000
     48      -1.7501      0.00000
     49      -1.2963      0.00000
     50      -1.0661      0.00000
     51      -0.7376      0.00000
     52      -0.4127      0.00000
     53      -0.0304      0.00000
     54       0.0754      0.00000
     55       0.1085      0.00000
     56       0.3483      0.00000

 k-point    15 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1     -25.7237      2.00000
      2     -25.0513      2.00000
      3     -23.8629      2.00000
      4     -22.8219      2.00000
      5     -21.7518      2.00000
      6     -20.7022      2.00000
      7     -19.5543      2.00000
      8     -19.1709      2.00000
      9     -17.5576      2.00000
     10     -16.9128      2.00000
     11     -15.7336      2.00000
     12     -14.7467      2.00000
     13     -13.6696      2.00000
     14     -12.6220      2.00000
     15     -12.0314      2.00000
     16     -12.0120      2.00000
     17     -11.8024      2.00000
     18     -11.4796      2.00000
     19     -11.2355      2.00000
     20     -11.1006      2.00000
     21     -11.0220      2.00000
     22     -10.7911      2.00000
     23     -10.0457      2.00000
     24      -9.9949      2.00000
     25      -9.8658      2.00000
     26      -9.0086      2.00000
     27      -8.9365      2.00000
     28      -8.8178      2.00000
     29      -7.9315      2.00000
     30      -7.8704      2.00000
     31      -7.7490      2.00000
     32      -6.9325      2.00000
     33      -6.8150      2.00000
     34      -6.6967      2.00000
     35      -5.7519      2.00000
     36      -5.6814      2.00000
     37      -5.5024      2.00000
     38      -4.9132      2.00000
     39      -4.8564      2.00000
     40      -4.8452      2.00000
     41      -4.6439     -0.00000
     42      -3.8955      0.00000
     43      -3.4861      0.00000
     44      -3.0162      0.00000
     45      -2.5704      0.00000
     46      -2.2317      0.00000
     47      -1.8230      0.00000
     48      -1.7561      0.00000
     49      -1.1908      0.00000
     50      -0.9855      0.00000
     51      -0.7612      0.00000
     52      -0.3970      0.00000
     53      -0.1293      0.00000
     54      -0.0580      0.00000
     55       0.3067      0.00000
     56       0.5496      0.00000

 k-point    16 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.7493      2.00000
      2     -25.0739      2.00000
      3     -23.8867      2.00000
      4     -22.8454      2.00000
      5     -21.7754      2.00000
      6     -20.7257      2.00000
      7     -19.5791      2.00000
      8     -19.1889      2.00000
      9     -17.6164      2.00000
     10     -16.9784      2.00000
     11     -15.8051      2.00000
     12     -14.8176      2.00000
     13     -13.7410      2.00000
     14     -12.6934      2.00000
     15     -12.0674      2.00000
     16     -11.7969      2.00000
     17     -11.5696      2.00000
     18     -11.5518      2.00000
     19     -11.2767      2.00000
     20     -10.9373      2.00000
     21     -10.8567      2.00000
     22     -10.8393      2.00000
     23     -10.0937      2.00000
     24      -9.8005      2.00000
     25      -9.6691      2.00000
     26      -9.0572      2.00000
     27      -8.7467      2.00000
     28      -8.6255      2.00000
     29      -7.9797      2.00000
     30      -7.6794      2.00000
     31      -7.5560      2.00000
     32      -6.9842      2.00000
     33      -6.6260      2.00000
     34      -6.5052      2.00000
     35      -5.7925      2.00000
     36      -5.4675      2.00000
     37      -5.3465      2.00000
     38      -4.9095      2.00000
     39      -4.8153      2.00000
     40      -4.7691      2.03373
     41      -4.7521      1.06931
     42      -3.6488      0.00000
     43      -3.3638      0.00000
     44      -3.2477      0.00000
     45      -2.6448      0.00000
     46      -2.1425      0.00000
     47      -2.0364      0.00000
     48      -1.8928      0.00000
     49      -1.4256      0.00000
     50      -1.1928      0.00000
     51      -0.9998      0.00000
     52      -0.6897      0.00000
     53      -0.3912      0.00000
     54      -0.2241      0.00000
     55      -0.0002      0.00000
     56       0.0682      0.00000

 k-point    17 :       0.1111    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.7460      2.00000
      2     -25.0710      2.00000
      3     -23.8837      2.00000
      4     -22.8424      2.00000
      5     -21.7724      2.00000
      6     -20.7227      2.00000
      7     -19.5759      2.00000
      8     -19.1866      2.00000
      9     -17.6089      2.00000
     10     -16.9693      2.00000
     11     -15.7951      2.00000
     12     -14.8077      2.00000
     13     -13.7310      2.00000
     14     -12.6834      2.00000
     15     -12.0592      2.00000
     16     -11.8197      2.00000
     17     -11.6266      2.00000
     18     -11.5416      2.00000
     19     -11.2705      2.00000
     20     -10.9473      2.00000
     21     -10.8774      2.00000
     22     -10.8475      2.00000
     23     -10.0876      2.00000
     24      -9.8177      2.00000
     25      -9.7097      2.00000
     26      -9.0511      2.00000
     27      -8.7628      2.00000
     28      -8.6649      2.00000
     29      -7.9736      2.00000
     30      -7.6960      2.00000
     31      -7.5955      2.00000
     32      -6.9776      2.00000
     33      -6.6413      2.00000
     34      -6.5449      2.00000
     35      -5.7798      2.00000
     36      -5.4934      2.00000
     37      -5.3806      2.00000
     38      -4.9071      2.00000
     39      -4.7877      2.00000
     40      -4.7574      1.80687
     41      -4.7509      0.85468
     42      -3.6773      0.00000
     43      -3.4092      0.00000
     44      -3.2081      0.00000
     45      -2.7672      0.00000
     46      -2.0963      0.00000
     47      -1.9502      0.00000
     48      -1.7792      0.00000
     49      -1.5428      0.00000
     50      -1.0846      0.00000
     51      -0.9513      0.00000
     52      -0.5869      0.00000
     53      -0.4991      0.00000
     54      -0.1411      0.00000
     55       0.0667      0.00000
     56       0.1640      0.00000

 k-point    18 :       0.2222    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.7378      2.00000
      2     -25.0637      2.00000
      3     -23.8760      2.00000
      4     -22.8348      2.00000
      5     -21.7647      2.00000
      6     -20.7151      2.00000
      7     -19.5679      2.00000
      8     -19.1808      2.00000
      9     -17.5897      2.00000
     10     -16.9461      2.00000
     11     -15.7695      2.00000
     12     -14.7822      2.00000
     13     -13.7053      2.00000
     14     -12.6577      2.00000
     15     -12.0427      2.00000
     16     -11.8878      2.00000
     17     -11.7488      2.00000
     18     -11.5156      2.00000
     19     -11.2552      2.00000
     20     -10.9982      2.00000
     21     -10.9494      2.00000
     22     -10.8242      2.00000
     23     -10.0727      2.00000
     24      -9.8749      2.00000
     25      -9.7957      2.00000
     26      -9.0354      2.00000
     27      -8.8188      2.00000
     28      -8.7473      2.00000
     29      -7.9582      2.00000
     30      -7.7523      2.00000
     31      -7.6785      2.00000
     32      -6.9602      2.00000
     33      -6.6959      2.00000
     34      -6.6279      2.00000
     35      -5.7509      2.00000
     36      -5.5684      2.00000
     37      -5.4514      2.00000
     38      -4.9037      2.00000
     39      -4.8241      2.00000
     40      -4.7762      2.00293
     41      -4.5830     -0.00000
     42      -3.9365      0.00000
     43      -3.2444      0.00000
     44      -3.1199      0.00000
     45      -2.9806      0.00000
     46      -2.0178      0.00000
     47      -1.8247      0.00000
     48      -1.7636      0.00000
     49      -1.4726      0.00000
     50      -0.9297      0.00000
     51      -0.7800      0.00000
     52      -0.6754      0.00000
     53      -0.2663      0.00000
     54       0.0390      0.00000
     55       0.1693      0.00000
     56       0.3683      0.00000

 k-point    19 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.7283      2.00000
      2     -25.0553      2.00000
      3     -23.8672      2.00000
      4     -22.8260      2.00000
      5     -21.7560      2.00000
      6     -20.7064      2.00000
      7     -19.5587      2.00000
      8     -19.1742      2.00000
      9     -17.5675      2.00000
     10     -16.9193      2.00000
     11     -15.7397      2.00000
     12     -14.7527      2.00000
     13     -13.6755      2.00000
     14     -12.6279      2.00000
     15     -12.0517      2.00000
     16     -11.9725      2.00000
     17     -11.8467      2.00000
     18     -11.4854      2.00000
     19     -11.2367      2.00000
     20     -11.0773      2.00000
     21     -11.0100      2.00000
     22     -10.7972      2.00000
     23     -10.0570      2.00000
     24      -9.9583      2.00000
     25      -9.8697      2.00000
     26      -9.0165      2.00000
     27      -8.9025      2.00000
     28      -8.8184      2.00000
     29      -7.9406      2.00000
     30      -7.8352      2.00000
     31      -7.7503      2.00000
     32      -6.9376      2.00000
     33      -6.7813      2.00000
     34      -6.6975      2.00000
     35      -5.7322      2.00000
     36      -5.6620      2.00000
     37      -5.5031      2.00000
     38      -4.9103      2.00000
     39      -4.8453      2.00000
     40      -4.8058      2.00000
     41      -4.4470      0.00000
     42      -4.1255      0.00000
     43      -3.2985      0.00000
     44      -3.0441      0.00000
     45      -2.7610      0.00000
     46      -2.0407      0.00000
     47      -1.8791      0.00000
     48      -1.7968      0.00000
     49      -1.0533      0.00000
     50      -0.9826      0.00000
     51      -0.7800      0.00000
     52      -0.3353      0.00000
     53       0.0302      0.00000
     54       0.1166      0.00000
     55       0.3016      0.00000
     56       0.3667      0.00000

 k-point    20 :       0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1     -25.7221      2.00000
      2     -25.0498      2.00000
      3     -23.8614      2.00000
      4     -22.8203      2.00000
      5     -21.7502      2.00000
      6     -20.7007      2.00000
      7     -19.5527      2.00000
      8     -19.1699      2.00000
      9     -17.5528      2.00000
     10     -16.9015      2.00000
     11     -15.7199      2.00000
     12     -14.7331      2.00000
     13     -13.6557      2.00000
     14     -12.6082      2.00000
     15     -12.0993      2.00000
     16     -12.0155      2.00000
     17     -11.8792      2.00000
     18     -11.4654      2.00000
     19     -11.2225      2.00000
     20     -11.1250      2.00000
     21     -11.0542      2.00000
     22     -10.7793      2.00000
     23     -10.0455      2.00000
     24     -10.0185      2.00000
     25      -9.9115      2.00000
     26      -8.9983      2.00000
     27      -8.9647      2.00000
     28      -8.8611      2.00000
     29      -7.9247      2.00000
     30      -7.8965      2.00000
     31      -7.7924      2.00000
     32      -6.9161      2.00000
     33      -6.8450      2.00000
     34      -6.7397      2.00000
     35      -5.7361      2.00000
     36      -5.7245      2.00000
     37      -5.5138      2.00000
     38      -4.9217      2.00000
     39      -4.8483      2.00000
     40      -4.8293      2.00000
     41      -4.5108     -0.00000
     42      -4.0568      0.00000
     43      -3.3818      0.00000
     44      -3.0385      0.00000
     45      -2.3219      0.00000
     46      -2.1190      0.00000
     47      -1.9456      0.00000
     48      -1.8486      0.00000
     49      -1.0677      0.00000
     50      -0.8236      0.00000
     51      -0.7287      0.00000
     52      -0.2361      0.00000
     53       0.0212      0.00000
     54       0.1841      0.00000
     55       0.2941      0.00000
     56       0.7911      0.00000

 k-point    21 :       0.0000    0.4444    0.0000
  band No.  band energies     occupation 
      1     -25.7466      2.00000
      2     -25.0735      2.00000
      3     -23.8855      2.00000
      4     -22.8444      2.00000
      5     -21.7743      2.00000
      6     -20.7247      2.00000
      7     -19.5768      2.00000
      8     -19.1902      2.00000
      9     -17.6130      2.00000
     10     -16.9835      2.00000
     11     -15.8121      2.00000
     12     -14.8251      2.00000
     13     -13.7487      2.00000
     14     -12.7011      2.00000
     15     -12.0733      2.00000
     16     -11.7990      2.00000
     17     -11.5595      2.00000
     18     -11.5546      2.00000
     19     -11.2883      2.00000
     20     -10.9190      2.00000
     21     -10.8638      2.00000
     22     -10.8439      2.00000
     23     -10.1079      2.00000
     24      -9.7863      2.00000
     25      -9.6668      2.00000
     26      -9.0723      2.00000
     27      -8.7309      2.00000
     28      -8.6247      2.00000
     29      -7.9948      2.00000
     30      -7.6640      2.00000
     31      -7.5548      2.00000
     32      -7.0013      2.00000
     33      -6.6107      2.00000
     34      -6.5049      2.00000
     35      -5.8301      2.00000
     36      -5.4586      2.00000
     37      -5.3393      2.00000
     38      -4.9059      2.00000
     39      -4.8896      2.00000
     40      -4.7820      2.00016
     41      -4.7435      0.00693
     42      -3.4798      0.00000
     43      -3.3514      0.00000
     44      -3.1747      0.00000
     45      -2.6665      0.00000
     46      -2.3953      0.00000
     47      -2.0131      0.00000
     48      -1.4425      0.00000
     49      -1.4171      0.00000
     50      -1.1961      0.00000
     51      -1.0224      0.00000
     52      -0.5197      0.00000
     53      -0.4120      0.00000
     54      -0.4110      0.00000
     55      -0.1392      0.00000
     56      -0.0342      0.00000

 k-point    22 :       0.1111    0.4444    0.0000
  band No.  band energies     occupation 
      1     -25.7436      2.00000
      2     -25.0705      2.00000
      3     -23.8825      2.00000
      4     -22.8414      2.00000
      5     -21.7713      2.00000
      6     -20.7217      2.00000
      7     -19.5738      2.00000
      8     -19.1877      2.00000
      9     -17.6055      2.00000
     10     -16.9730      2.00000
     11     -15.8003      2.00000
     12     -14.8134      2.00000
     13     -13.7369      2.00000
     14     -12.6892      2.00000
     15     -12.0681      2.00000
     16     -11.8216      2.00000
     17     -11.6212      2.00000
     18     -11.5474      2.00000
     19     -11.2814      2.00000
     20     -10.9294      2.00000
     21     -10.8862      2.00000
     22     -10.8530      2.00000
     23     -10.1021      2.00000
     24      -9.8033      2.00000
     25      -9.7128      2.00000
     26      -9.0658      2.00000
     27      -8.7471      2.00000
     28      -8.6692      2.00000
     29      -7.9886      2.00000
     30      -7.6807      2.00000
     31      -7.5994      2.00000
     32      -6.9938      2.00000
     33      -6.6262      2.00000
     34      -6.5494      2.00000
     35      -5.8167      2.00000
     36      -5.4835      2.00000
     37      -5.3764      2.00000
     38      -4.9041      2.00000
     39      -4.8196      2.00000
     40      -4.7984      2.00000
     41      -4.7477      0.38183
     42      -3.5904      0.00000
     43      -3.3591      0.00000
     44      -3.0649      0.00000
     45      -2.7842      0.00000
     46      -2.3170      0.00000
     47      -1.9507      0.00000
     48      -1.5622      0.00000
     49      -1.3595      0.00000
     50      -1.1150      0.00000
     51      -0.9479      0.00000
     52      -0.5224      0.00000
     53      -0.4126      0.00000
     54      -0.2543      0.00000
     55      -0.0446      0.00000
     56       0.0457      0.00000

 k-point    23 :       0.2222    0.4444    0.0000
  band No.  band energies     occupation 
      1     -25.7358      2.00000
      2     -25.0630      2.00000
      3     -23.8748      2.00000
      4     -22.8337      2.00000
      5     -21.7637      2.00000
      6     -20.7141      2.00000
      7     -19.5661      2.00000
      8     -19.1813      2.00000
      9     -17.5864      2.00000
     10     -16.9462      2.00000
     11     -15.7700      2.00000
     12     -14.7832      2.00000
     13     -13.7063      2.00000
     14     -12.6588      2.00000
     15     -12.0608      2.00000
     16     -11.8862      2.00000
     17     -11.7681      2.00000
     18     -11.5165      2.00000
     19     -11.2628      2.00000
     20     -10.9889      2.00000
     21     -10.9632      2.00000
     22     -10.8254      2.00000
     23     -10.0875      2.00000
     24      -9.8575      2.00000
     25      -9.8154      2.00000
     26      -9.0488      2.00000
     27      -8.8007      2.00000
     28      -8.7677      2.00000
     29      -7.9724      2.00000
     30      -7.7346      2.00000
     31      -7.6985      2.00000
     32      -6.9733      2.00000
     33      -6.6783      2.00000
     34      -6.6487      2.00000
     35      -5.7853      2.00000
     36      -5.5557      2.00000
     37      -5.4546      2.00000
     38      -4.9036      2.00000
     39      -4.8293      2.00000
     40      -4.7651      2.06760
     41      -4.6268     -0.00000
     42      -3.9165      0.00000
     43      -3.2246      0.00000
     44      -3.0211      0.00000
     45      -2.8169      0.00000
     46      -2.1376      0.00000
     47      -1.8472      0.00000
     48      -1.7828      0.00000
     49      -1.2630      0.00000
     50      -0.9589      0.00000
     51      -0.7523      0.00000
     52      -0.6757      0.00000
     53      -0.1606      0.00000
     54       0.1159      0.00000
     55       0.1538      0.00000
     56       0.3248      0.00000

 k-point    24 :       0.3333    0.4444    0.0000
  band No.  band energies     occupation 
      1     -25.7269      2.00000
      2     -25.0545      2.00000
      3     -23.8661      2.00000
      4     -22.8250      2.00000
      5     -21.7549      2.00000
      6     -20.7054      2.00000
      7     -19.5574      2.00000
      8     -19.1740      2.00000
      9     -17.5643      2.00000
     10     -16.9149      2.00000
     11     -15.7346      2.00000
     12     -14.7478      2.00000
     13     -13.6706      2.00000
     14     -12.6230      2.00000
     15     -12.0857      2.00000
     16     -11.9698      2.00000
     17     -11.8853      2.00000
     18     -11.4803      2.00000
     19     -11.2374      2.00000
     20     -11.0814      2.00000
     21     -11.0296      2.00000
     22     -10.7932      2.00000
     23     -10.0722      2.00000
     24      -9.9400      2.00000
     25      -9.9063      2.00000
     26      -9.0271      2.00000
     27      -8.8880      2.00000
     28      -8.8526      2.00000
     29      -7.9531      2.00000
     30      -7.8188      2.00000
     31      -7.7853      2.00000
     32      -6.9436      2.00000
     33      -6.7723      2.00000
     34      -6.7292      2.00000
     35      -5.7615      2.00000
     36      -5.6483      2.00000
     37      -5.5121      2.00000
     38      -4.9145      2.00000
     39      -4.8440      2.00000
     40      -4.7947      2.00000
     41      -4.3794      0.00000
     42      -4.2080      0.00000
     43      -3.2371      0.00000
     44      -3.0914      0.00000
     45      -2.4502      0.00000
     46      -2.0166      0.00000
     47      -1.9614      0.00000
     48      -1.8597      0.00000
     49      -1.0517      0.00000
     50      -0.8875      0.00000
     51      -0.8255      0.00000
     52      -0.2845      0.00000
     53       0.1005      0.00000
     54       0.2170      0.00000
     55       0.2470      0.00000
     56       0.6189      0.00000

 k-point    25 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1     -25.7211      2.00000
      2     -25.0489      2.00000
      3     -23.8604      2.00000
      4     -22.8193      2.00000
      5     -21.7492      2.00000
      6     -20.6997      2.00000
      7     -19.5517      2.00000
      8     -19.1692      2.00000
      9     -17.5497      2.00000
     10     -16.8941      2.00000
     11     -15.7108      2.00000
     12     -14.7241      2.00000
     13     -13.6465      2.00000
     14     -12.5990      2.00000
     15     -12.1418      2.00000
     16     -12.0275      2.00000
     17     -11.9169      2.00000
     18     -11.4559      2.00000
     19     -11.2123      2.00000
     20     -11.1413      2.00000
     21     -11.0806      2.00000
     22     -10.7716      2.00000
     23     -10.0660      2.00000
     24      -9.9963      2.00000
     25      -9.9578      2.00000
     26      -9.0065      2.00000
     27      -8.9530      2.00000
     28      -8.9046      2.00000
     29      -7.9389      2.00000
     30      -7.8785      2.00000
     31      -7.8371      2.00000
     32      -6.9064      2.00000
     33      -6.8526      2.00000
     34      -6.7787      2.00000
     35      -5.7603      2.00000
     36      -5.7124      2.00000
     37      -5.5249      2.00000
     38      -4.9278      2.00000
     39      -4.8442      2.00000
     40      -4.8197      2.00000
     41      -4.4069      0.00000
     42      -4.1554      0.00000
     43      -3.3160      0.00000
     44      -3.0477      0.00000
     45      -2.1647      0.00000
     46      -2.0633      0.00000
     47      -2.0395      0.00000
     48      -1.8649      0.00000
     49      -0.9959      0.00000
     50      -0.8000      0.00000
     51      -0.5415      0.00000
     52      -0.2129      0.00000
     53       0.1085      0.00000
     54       0.2733      0.00000
     55       0.4020      0.00000
     56       0.6364      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
 10.524  14.002   0.000  -0.002  -0.000  -0.000   0.012   0.000
 14.002  18.628   0.000  -0.003  -0.000  -0.000   0.016   0.000
  0.000   0.000  -4.594   0.000  -0.000   8.985  -0.000   0.000
 -0.002  -0.003   0.000  -4.630  -0.000  -0.000   9.041   0.000
 -0.000  -0.000  -0.000  -0.000  -4.595   0.000   0.000   8.987
 -0.000  -0.000   8.985  -0.000   0.000 -19.723   0.000  -0.000
  0.012   0.016  -0.000   9.041   0.000   0.000 -19.811  -0.000
  0.000   0.000   0.000   0.000   8.987  -0.000  -0.000 -19.727
 total augmentation occupancy for first ion, spin component:            1
  8.688  -3.921   0.000  -1.182   0.000   0.000  -0.220   0.000
 -3.921   1.885   0.000   0.716   0.000   0.000   0.133   0.000
  0.000   0.000   1.247   0.000   0.000   0.074   0.000   0.000
 -1.182   0.716   0.000   2.303   0.000   0.000   0.248   0.000
  0.000   0.000   0.000   0.000   1.229   0.000   0.000   0.075
  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   0.075   0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time     23.3835: real time     23.5588
    FORLOC:  cpu time      2.0380: real time      2.0521
    FORNL :  cpu time      2.6282: real time      2.6503
    STRESS:  cpu time      6.4513: real time      6.5010
    FORCOR:  cpu time     15.6814: real time     15.8305
    FORHAR:  cpu time      5.5060: real time      5.5559
    MIXING:  cpu time      0.4338: real time      0.4378
    OFIELD:  cpu time      0.0000: real time      0.0000

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.44437

 E6    (eV) :    -1.0773
 E8    (eV) :    -0.3670
 % E8        : 25.41
    FORVDW:  cpu time      0.0629: real time      0.0635

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    21.93631    21.93631    21.93631
  Ewald   94836.83056 94859.61121-95220.46077    -0.00000    -0.00000     0.00000
  Hartree 96160.17436 96168.25162-94997.51684    -0.00000     0.00000    -0.00000
  E(xc)    -312.71669  -312.53136  -301.18640     0.00000    -0.00000     0.00000
  Local  ************************189493.96447     0.00000     0.00000    -0.00000
  n-local  -110.02336  -110.67199  -153.71334    -0.14559     0.00000    -0.00000
  augment     4.27653     4.36694     4.22529     0.00000     0.00000     0.00000
  Kinetic  1397.27880  1399.99500  1158.38306     1.25947     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.87974    -1.81374    -1.43880     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02866     0.38306     4.19299     0.00000     0.00000     0.00000
  in kB      -0.03536     0.47248     5.17181     0.00000     0.00000     0.00000
  external pressure =        1.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1298.95
      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 67.954201501     0.000000000  0.000000000  0.014715794

  length of vectors
     4.018630062  4.756604528 67.954201501     0.248841019  0.210234001  0.014715794


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.308E-13 0.591E-13 -.114E+04   0.140E-11 -.847E-15 0.115E+04   0.000E+00 0.000E+00 -.286E+01   0.932E-14 -.173E-13 0.908E-02
   -.929E-10 0.248E-10 0.778E+03   -.328E-11 -.363E-14 -.771E+03   0.000E+00 0.000E+00 -.526E+01   0.262E-13 -.217E-13 0.283E-01
   -.918E-10 0.227E-10 -.340E+03   -.467E-11 -.445E-14 0.345E+03   0.000E+00 0.000E+00 -.513E+01   -.380E-14 -.135E-13 0.323E-01
   -.145E-12 -.465E-13 -.556E+02   0.467E-11 0.388E-14 0.611E+02   0.000E+00 0.000E+00 -.517E+01   0.803E-14 -.204E-13 0.321E-01
   -.140E-12 -.928E-13 -.623E+03   0.470E-11 0.717E-15 0.629E+03   0.000E+00 0.000E+00 -.528E+01   0.279E-13 0.367E-13 0.323E-01
   -.145E-12 -.218E-12 0.514E+03   0.467E-11 0.324E-14 -.509E+03   0.000E+00 0.000E+00 -.497E+01   -.468E-13 -.356E-13 0.323E-01
   -.918E-10 0.166E-10 0.228E+03   -.468E-11 -.205E-15 -.223E+03   0.000E+00 0.000E+00 -.521E+01   -.115E-14 0.219E-13 0.320E-01
   -.909E-10 0.164E-10 -.915E+03   -.465E-11 -.214E-14 0.919E+03   0.000E+00 0.000E+00 -.378E+01   0.109E-15 -.442E-14 0.272E-01
   -.463E-13 0.598E-14 -.498E+02   0.150E-11 0.338E-15 0.553E+02   0.000E+00 0.000E+00 -.597E+01   0.616E-15 -.832E-15 0.807E-02
   -.464E-13 0.321E-13 0.923E+02   0.150E-11 -.202E-16 -.868E+02   0.000E+00 0.000E+00 -.596E+01   -.273E-14 -.594E-14 0.806E-02
   -.146E-10 0.243E-11 -.121E+03   -.150E-11 -.413E-15 0.126E+03   0.000E+00 0.000E+00 -.597E+01   -.542E-14 -.509E-14 0.809E-02
   -.446E-13 -.359E-13 -.191E+03   0.148E-11 0.178E-15 0.197E+03   0.000E+00 0.000E+00 -.597E+01   0.355E-14 0.266E-14 0.817E-02
   -.136E-10 0.219E-11 -.272E+03   -.148E-11 -.478E-15 0.277E+03   0.000E+00 0.000E+00 -.589E+01   -.863E-15 -.126E-14 0.502E-02
   -.147E-10 0.339E-11 0.162E+03   -.140E-11 0.744E-16 -.156E+03   0.000E+00 0.000E+00 -.601E+01   0.892E-14 0.162E-14 0.866E-02
   -.263E-14 -.478E-13 -.308E+03   0.998E-13 0.769E-16 0.313E+03   0.000E+00 0.000E+00 -.586E+01   -.646E-15 -.505E-14 -.751E-03
   -.146E-10 0.252E-11 0.212E+02   -.150E-11 -.386E-15 -.157E+02   0.000E+00 0.000E+00 -.597E+01   0.288E-14 0.499E-14 0.798E-02
   -.155E-09 0.286E-10 0.772E+02   -.583E-11 0.409E-15 -.116E+03   0.000E+00 0.000E+00 0.394E+02   0.423E-13 0.285E-14 0.402E-01
   -.155E-09 0.295E-10 0.787E+03   -.579E-11 -.141E-14 -.826E+03   0.000E+00 0.000E+00 0.392E+02   -.132E-13 0.223E-13 0.399E-01
   -.118E-12 0.148E-12 -.970E+03   0.450E-11 0.141E-14 0.930E+03   0.000E+00 0.000E+00 0.387E+02   0.350E-13 0.509E-16 0.288E-01
   -.164E-12 -.217E-12 0.432E+03   0.584E-11 -.102E-14 -.471E+03   0.000E+00 0.000E+00 0.394E+02   0.198E-13 -.530E-13 0.399E-01
   -.158E-09 0.304E-10 0.142E+04   -.131E-11 0.172E-14 -.146E+04   0.000E+00 0.000E+00 0.423E+02   -.140E-13 -.393E-13 -.551E-02
   -.155E-12 0.147E-12 0.116E+04   0.578E-11 -.132E-14 -.120E+04   0.000E+00 0.000E+00 0.401E+02   -.973E-13 -.417E-13 0.319E-01
   -.160E-12 0.657E-13 -.278E+03   0.581E-11 -.515E-15 0.239E+03   0.000E+00 0.000E+00 0.393E+02   0.422E-13 0.768E-13 0.405E-01
   -.155E-09 0.293E-10 -.635E+03   -.586E-11 0.224E-14 0.595E+03   0.000E+00 0.000E+00 0.397E+02   -.128E-13 0.101E-14 0.387E-01
 -----------------------------------------------------------------------------------------------
   -.105E-08 0.209E-09 -.233E+03   -.633E-15 -.255E-14 -.796E-12   0.000E+00 0.000E+00 0.233E+03   0.281E-13 -.941E-13 0.533E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     42.98489         0.000000      0.000000      2.042200
      2.00932      2.37830     28.12311         0.000000      0.000000      1.736692
      2.00932      2.37830     36.61556         0.000000      0.000000      0.271338
      0.00000      0.00000     34.49245         0.000000      0.000000      0.266242
      0.00000      0.00000     38.73867         0.000000      0.000000      0.255911
      0.00000      0.00000     30.24622         0.000000      0.000000      0.504232
      2.00932      2.37830     32.36933         0.000000      0.000000      0.240024
      2.00932      2.37830     40.86178         0.000000      0.000000      0.511363
      0.00000      0.00000     35.58487         0.000000      0.000000     -0.474221
      0.00000      0.00000     31.33864         0.000000      0.000000     -0.475709
      2.00932      2.37830     37.70798         0.000000      0.000000     -0.498268
      0.00000      0.00000     39.83109         0.000000      0.000000     -0.400211
      2.00932      2.37830     41.95420         0.000000      0.000000     -0.535105
      2.00932      2.37830     29.21553         0.000000      0.000000     -0.373763
      0.00000      0.00000     44.07731         0.000000      0.000000     -0.625314
      2.00932      2.37830     33.46176         0.000000      0.000000     -0.477504
      2.00932      2.37830     35.45563         0.000000      0.000000      0.215441
      2.00932      2.37830     31.20941         0.000000      0.000000      0.196817
      0.00000      0.00000     41.82497         0.000000      0.000000     -1.181330
      0.00000      0.00000     33.33252         0.000000      0.000000      0.216003
      2.00932      2.37830     26.96319         0.000000      0.000000     -1.625899
      0.00000      0.00000     29.08630         0.000000      0.000000     -0.238577
      0.00000      0.00000     37.57875         0.000000      0.000000      0.193654
      2.00932      2.37830     39.70186         0.000000      0.000000      0.255983
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000821


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -158.22001438 eV

  energy  without entropy=     -158.21963582  energy(sigma->0) =     -158.21988819
 


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


    POTLOK:  cpu time     15.0280: real time     15.1717


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


 writing wavefunctions
     LOOP+:  cpu time  17189.6403: real time  17331.6587
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  4260226. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      51922. kBytes
   fftplans  :    1435780. kBytes
   grid      :    2686291. kBytes
   one-center:          9. kBytes
   wavefun   :      56224. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    18338.199
                            User time (sec):    16757.140
                          System time (sec):     1581.058
                         Elapsed time (sec):    18491.288
  
                   Maximum memory used (kb):     5507444.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     12598120
                          Major page faults:          289
                 Voluntary context switches:         2685
