 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  15:11:43
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.557-  17 1.09  28 1.16
   2  0.500  0.167  0.530-  15 1.09  35 1.16
   3  0.000  0.000  0.476-  16 1.09  34 1.16
   4  0.500  0.833  0.503-  19 1.09  27 1.16
   5  0.000  0.333  0.503-  13 1.09  32 1.16
   6  0.000  0.667  0.530-  23 1.09  30 1.16
   7  0.500  0.833  0.584-  22 1.09  36 1.16
   8  0.000  0.667  0.610-  20 1.09  29 1.16
   9  0.500  0.500  0.557-  14 1.09  26 1.16
  10  0.000  0.333  0.584-  18 1.09  25 1.16
  11  0.500  0.167  0.449-  21 1.09  33 1.16
  12  0.500  0.500  0.476-  24 1.09  31 1.16
  13  0.000  0.333  0.524-   5 1.09
  14  0.500  0.500  0.577-   9 1.09
  15  0.500  0.167  0.551-   2 1.09
  16  0.000  0.000  0.497-   3 1.09
  17  0.000  0.000  0.577-   1 1.09
  18  0.000  0.333  0.604-  10 1.09
  19  0.500  0.833  0.524-   4 1.09
  20  0.000  0.667  0.631-   8 1.09
  21  0.500  0.167  0.470-  11 1.09
  22  0.500  0.833  0.604-   7 1.09
  23  0.000  0.667  0.551-   6 1.09
  24  0.500  0.500  0.497-  12 1.09
  25  0.000  0.333  0.562-  10 1.16
  26  0.500  0.500  0.535-   9 1.16
  27  0.500  0.833  0.481-   4 1.16
  28  0.000  0.000  0.535-   1 1.16
  29  0.000  0.667  0.588-   8 1.16
  30  0.000  0.667  0.508-   6 1.16
  31  0.500  0.500  0.454-  12 1.16
  32  0.000  0.333  0.481-   5 1.16
  33  0.500  0.167  0.427-  11 1.16
  34  0.000  0.000  0.454-   3 1.16
  35  0.500  0.167  0.508-   2 1.16
  36  0.500  0.833  0.562-   7 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    14.8881828884
 B/A-ratio  =     0.2699207883
 C/A-ratio  =     3.3948813711
 COS(beta)  =    -0.0030043731
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  14.8881828884,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -0.1518518744,  50.5433866269)


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

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1h.


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

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    3024.0158

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-15.040034763 50.543386627     0.000000000  0.000000000  0.019784982

  length of vectors
     4.018630062 14.888182888 52.733638006     0.248841019  0.070078000  0.019784982

  position of ions in fractional coordinates (direct lattice)
     0.000000000  1.000000000  0.556743833
     0.500000000  0.166666667  0.529903134
     0.000000000  1.000000000  0.476221738
     0.500000000  0.833333333  0.503062436
     0.000000000  0.333333333  0.503062436
     0.000000000  0.666666667  0.529903134
     0.500000000  0.833333333  0.583584531
     0.000000000  0.666666667  0.610425230
     0.500000000  0.500000000  0.556743833
     0.000000000  0.333333333  0.583584531
     0.500000000  0.166666667  0.449381039
     0.500000000  0.500000000  0.476221738
     0.000000000  0.333333333  0.523778262
     0.500000000  0.500000000  0.577459659
     0.500000000  0.166666667  0.550618961
     0.000000000  1.000000000  0.496937564
     0.000000000  1.000000000  0.577459659
     0.000000000  0.333333333  0.604300358
     0.500000000  0.833333333  0.523778262
     0.000000000  0.666666667  0.631141056
     0.500000000  0.166666667  0.470096866
     0.500000000  0.833333333  0.604300358
     0.000000000  0.666666667  0.550618961
     0.500000000  0.500000000  0.496937564
     0.000000000  0.333333333  0.561588652
     0.500000000  0.500000000  0.534747954
     0.500000000  0.833333333  0.481066557
     0.000000000  1.000000000  0.534747954
     0.000000000  0.666666667  0.588429351
     0.000000000  0.666666667  0.507907255
     0.500000000  0.500000000  0.454225858
     0.000000000  0.333333333  0.481066557
     0.500000000  0.166666667  0.427385160
     0.000000000  1.000000000  0.454225858
     0.500000000  0.166666667  0.507907255
     0.500000000  0.833333333  0.561588652

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

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000 -0.000000000     0.200000000  0.000000000  0.000000000
    -0.000000000  0.013433473  0.003997356     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.019784982     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.014015600  0.019784982

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.013433  0.003997      2.000000
  0.049768  0.013433  0.003997      4.000000
  0.099536  0.013433  0.003997      4.000000
  0.000000  0.026867  0.007995      2.000000
  0.049768  0.026867  0.007995      4.000000
  0.099536  0.026867  0.007995      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13383
   dimension x,y,z NGX =    40 NGY =  150 NGZ =  540
   dimension x,y,z NGXF=    80 NGYF=  300 NGZF= 1080
   support grid    NGXF=    80 NGYF=  300 NGZF= 1080
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.75, 17.02 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.50, 34.05 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 36.42128.99*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

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

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      84.00       566.86
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.558394  1.055211  4.242345  0.311804
  Thomas-Fermi vector in A             =   1.593398
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      900.00
  volume of cell :     3024.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-15.040034763 50.543386627     0.000000000  0.000000000  0.019784982

  length of vectors
     4.018630062 14.888182888 52.733638006     0.248841019  0.070078000  0.019784982


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3024.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-15.040034763 50.543386627     0.000000000  0.000000000  0.019784982

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01343347  0.00399736       0.080
   0.04976820  0.01343347  0.00399736       0.160
   0.09953641  0.01343347  0.00399736       0.160
   0.00000000  0.02686695  0.00799471       0.080
   0.04976820  0.02686695  0.00799471       0.160
   0.09953641  0.02686695  0.00799471       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.55674383
   0.50000000  0.16666667  0.52990313
   0.00000000  0.00000000  0.47622174
   0.50000000  0.83333333  0.50306244
   0.00000000  0.33333333  0.50306244
   0.00000000  0.66666667  0.52990313
   0.50000000  0.83333333  0.58358453
   0.00000000  0.66666667  0.61042523
   0.50000000  0.50000000  0.55674383
   0.00000000  0.33333333  0.58358453
   0.50000000  0.16666667  0.44938104
   0.50000000  0.50000000  0.47622174
   0.00000000  0.33333333  0.52377826
   0.50000000  0.50000000  0.57745966
   0.50000000  0.16666667  0.55061896
   0.00000000  0.00000000  0.49693756
   0.00000000  0.00000000  0.57745966
   0.00000000  0.33333333  0.60430036
   0.50000000  0.83333333  0.52377826
   0.00000000  0.66666667  0.63114106
   0.50000000  0.16666667  0.47009687
   0.50000000  0.83333333  0.60430036
   0.00000000  0.66666667  0.55061896
   0.50000000  0.50000000  0.49693756
   0.00000000  0.33333333  0.56158865
   0.50000000  0.50000000  0.53474795
   0.50000000  0.83333333  0.48106656
   0.00000000  0.00000000  0.53474795
   0.00000000  0.66666667  0.58842935
   0.00000000  0.66666667  0.50790726
   0.50000000  0.50000000  0.45422586
   0.00000000  0.33333333  0.48106656
   0.50000000  0.16666667  0.42738516
   0.00000000  0.00000000  0.45422586
   0.50000000  0.16666667  0.50790726
   0.50000000  0.83333333  0.56158865
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000 -8.37344660 28.13971880
   2.00931503 -5.48839775 26.78309900
   0.00000000 -7.16239149 24.06985940
   2.00931503  4.84074255 25.42647920
   0.00000000 -2.60334890 25.42647920
   0.00000000  1.95569370 26.78309900
   2.00931503  3.62968743 29.49633860
   0.00000000  0.74463858 30.85295840
   2.00931503 -0.92935516 28.13971880
   0.00000000 -3.81440401 29.49633860
   2.00931503 -4.27734263 22.71323960
   2.00931503  0.28169996 24.06985940
   0.00000000 -2.91491565 26.47352723
   2.00931503 -1.24092191 29.18676683
   2.00931503 -5.79996450 27.83014703
   0.00000000 -7.47395824 25.11690743
   0.00000000 -8.68501335 29.18676683
   0.00000000 -4.12597076 30.54338663
   2.00931503  4.52917580 26.47352723
   0.00000000  0.43307183 31.90000643
   2.00931503 -4.58890938 23.76028763
   2.00931503  3.31812068 30.54338663
   0.00000000  1.64412695 27.83014703
   2.00931503 -0.02986679 25.11690743
   0.00000000 -3.48358522 28.38459237
   2.00931503 -0.59853637 27.02797257
   2.00931503  5.17156134 24.31473297
   0.00000000 -8.04262781 27.02797257
   0.00000000  1.07545737 29.74121217
   0.00000000  2.28651249 25.67135277
   2.00931503  0.61251875 22.95811317
   0.00000000 -2.27253011 24.31473297
   2.00931503 -3.94652384 21.60149337
   0.00000000 -6.83157270 22.95811317
   2.00931503 -5.15757896 25.67135277
   2.00931503  3.96050622 28.38459237
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  185339
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  185282
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  185490
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  185318
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  185264
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  185529
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  185334
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  185308
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  185497

 maximum and minimum number of plane-waves per node :     23241    23114

 maximum number of plane-waves:    185529
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   36   IZMAX=  128
   IXMIN=  -10   IYMIN=  -36   IZMIN= -128


 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   272407. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      53462. kBytes
   fftplans  :      43482. kBytes
   grid      :      78506. kBytes
   one-center:         15. kBytes
   wavefun   :      66942. kBytes
 
     INWAV:  cpu time      8.9479: real time      9.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 73   NGZ =257
  (NGX  = 80   NGY  =300   NGZ  =***)
  gives a total of 356459 points

 initial charge density was supplied:
 number of electron     119.9999999 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges           680 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.123
 Maximum number of real-space cells 9x 3x 1
 Maximum number of reciprocal cells 1x 3x 9

    FEWALD:  cpu time      0.0043: real time      0.0043


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




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


    POTLOK:  cpu time      0.3073: real time      0.3098
    SETDIJ:  cpu time      0.0049: real time      0.0058
     EDDAV:  cpu time      5.9330: real time      6.0027
 BZINTS: Fermi energy:   -5.581668;  120.000000 electrons
         Band energy:-0.156511E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.4371: real time      0.4430
    MIXING:  cpu time      0.0163: real time      0.0167
    --------------------------------------------
      LOOP:  cpu time      6.7035: real time      6.7831

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2327829E+03  (-0.6065239E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4440190 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873535     -2.935592 electrons x Angstroem
 Tr[quadrupol]     -2571.311674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.303491 eV
 added-field ion interaction         24.327963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94704E-01    rms(broyden)= 0.94704E-01
  rms(prec ) = 0.11528E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.22533421
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.25168234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.84918110
  PAW double counting   =     10748.94181883   -10773.55218846
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1565.10507677
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.78293734 eV

  energy without entropy =     -232.78293734  energy(sigma->0) =     -232.78293734


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




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


    POTLOK:  cpu time      0.2952: real time      0.2973
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      6.2699: real time      6.3239
 BZINTS: Fermi energy:   -5.224810;  120.000000 electrons
         Band energy:-0.156016E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.4374: real time      0.4410
    MIXING:  cpu time      0.0155: real time      0.0156
    --------------------------------------------
      LOOP:  cpu time      7.0263: real time      7.0864

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.8201997E+00  (-0.9236053E+00)
 number of electron     119.9999999 magnetization 
 augmentation part        3.3077967 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880112     -2.957696 electrons x Angstroem
 Tr[quadrupol]     -2571.414586

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.308078 eV
 added-field ion interaction         24.511146 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12780E+01    rms(broyden)= 0.12779E+01
  rms(prec ) = 0.14415E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0550
  0.0550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.40392888
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65023.43917165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.11618706
  PAW double counting   =     10764.59345329   -10789.22641277
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1560.16079799
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.60313708 eV

  energy without entropy =     -233.60313708  energy(sigma->0) =     -233.60313708


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




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


    POTLOK:  cpu time      0.3003: real time      0.3024
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      6.4183: real time      6.4748
 BZINTS: Fermi energy:   -5.469024;  120.000000 electrons
         Band energy:-0.156184E+04;  BLOECHL correction:   -0.010435
       DOS:  cpu time      0.0131: real time      0.0132
    CHARGE:  cpu time      0.4466: real time      0.4501
    MIXING:  cpu time      0.0162: real time      0.0163
    --------------------------------------------
      LOOP:  cpu time      7.1958: real time      7.2581

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7558340E+00  (-0.7794507E+00)
 number of electron     119.9999999 magnetization 
 augmentation part        3.3998085 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.876370     -2.945121 electrons x Angstroem
 Tr[quadrupol]     -2571.373495

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.305464 eV
 added-field ion interaction         24.406933 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28471E+00    rms(broyden)= 0.28470E+00
  rms(prec ) = 0.30315E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0938
  0.1220  0.0656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.30233048
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.76932967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.97455454
  PAW double counting   =     10756.94607320   -10781.57033662
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1561.84027112
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.84730311 eV

  energy without entropy =     -232.84730311  energy(sigma->0) =     -232.84730311


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




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


    POTLOK:  cpu time      0.3026: real time      0.3048
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      6.3391: real time      6.3938
 BZINTS: Fermi energy:   -5.541216;  120.000000 electrons
         Band energy:-0.156290E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0042
    CHARGE:  cpu time      0.4343: real time      0.4379
    MIXING:  cpu time      0.0162: real time      0.0164
    --------------------------------------------
      LOOP:  cpu time      7.0981: real time      7.1589

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5953657E-01  (-0.6983856E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4113987 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875397     -2.941849 electrons x Angstroem
 Tr[quadrupol]     -2571.352716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304786 eV
 added-field ion interaction         24.379813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13393E+00    rms(broyden)= 0.13392E+00
  rms(prec ) = 0.13906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1270
  0.1618  0.1618  0.0574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.27588922
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.57447763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.91894189
  PAW double counting   =     10753.99425766   -10778.61342499
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.89862878
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.78776653 eV

  energy without entropy =     -232.78776653  energy(sigma->0) =     -232.78776653


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




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


    POTLOK:  cpu time      0.3019: real time      0.3040
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      5.9563: real time      6.0099
 BZINTS: Fermi energy:   -5.559604;  120.000000 electrons
         Band energy:-0.156330E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.4365: real time      0.4399
    MIXING:  cpu time      0.0155: real time      0.0156
    --------------------------------------------
      LOOP:  cpu time      6.7159: real time      6.7752

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.1224990E-01  (-0.7104772E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4118976 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875266     -2.941409 electrons x Angstroem
 Tr[quadrupol]     -2571.348534

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304695 eV
 added-field ion interaction         24.376170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11201E+00    rms(broyden)= 0.11201E+00
  rms(prec ) = 0.11649E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3476
  0.5965  0.5965  0.0590  0.1384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.27233683
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.14955742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.90469488
  PAW double counting   =     10753.19581371   -10777.81178042
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.29670030
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77551664 eV

  energy without entropy =     -232.77551664  energy(sigma->0) =     -232.77551664


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




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


    POTLOK:  cpu time      0.3016: real time      0.3041
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      5.9902: real time      6.0767
 BZINTS: Fermi energy:   -5.579646;  120.000000 electrons
         Band energy:-0.156406E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.4364: real time      0.4400
    MIXING:  cpu time      0.0163: real time      0.0165
    --------------------------------------------
      LOOP:  cpu time      6.7495: real time      6.8424

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8166575E-02  (-0.2583053E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4125278 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.874974     -2.940430 electrons x Angstroem
 Tr[quadrupol]     -2571.340700

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304492 eV
 added-field ion interaction         24.368057 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17142E+00    rms(broyden)= 0.17141E+00
  rms(prec ) = 0.18129E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2919
  0.5829  0.5829  0.0589  0.1272  0.1075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.26442725
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.36686734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.88390861
  PAW double counting   =     10750.74848527   -10775.35843763
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.06487547
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.78368321 eV

  energy without entropy =     -232.78368321  energy(sigma->0) =     -232.78368321


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




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


    POTLOK:  cpu time      0.2987: real time      0.3008
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      5.8432: real time      5.9000
 BZINTS: Fermi energy:   -5.579569;  120.000000 electrons
         Band energy:-0.156406E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.4351: real time      0.4389
    MIXING:  cpu time      0.0164: real time      0.0165
    --------------------------------------------
      LOOP:  cpu time      6.5986: real time      6.6613

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.5772703E-02  (-0.9881541E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4128753 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.874975     -2.940430 electrons x Angstroem
 Tr[quadrupol]     -2571.340908

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304492 eV
 added-field ion interaction         24.368059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16895E+00    rms(broyden)= 0.16895E+00
  rms(prec ) = 0.17875E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4640
  0.7195  0.7195  0.5721  0.5721  0.0589  0.1416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.26442873
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.37078482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.88471657
  PAW double counting   =     10750.81087271   -10775.42086020
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.05595959
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77791051 eV

  energy without entropy =     -232.77791051  energy(sigma->0) =     -232.77791051


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




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


    POTLOK:  cpu time      0.3001: real time      0.3023
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      6.0535: real time      6.1064
 BZINTS: Fermi energy:   -5.570776;  120.000000 electrons
         Band energy:-0.156410E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.4349: real time      0.4387
    MIXING:  cpu time      0.0168: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time      6.8122: real time      6.8712

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.1037521E-02  (-0.2778083E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4159378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.874957     -2.940371 electrons x Angstroem
 Tr[quadrupol]     -2571.339595

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304480 eV
 added-field ion interaction         24.367569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12502E+00    rms(broyden)= 0.12501E+00
  rms(prec ) = 0.12881E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3881
  0.5359  0.5359  0.5288  0.5288  0.0589  0.1417  0.3869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.26395140
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.31909545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.88472081
  PAW double counting   =     10751.30929922   -10775.92125517
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.10416989
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77687299 eV

  energy without entropy =     -232.77687299  energy(sigma->0) =     -232.77687299


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




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


    POTLOK:  cpu time      0.3033: real time      0.3053
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      5.9378: real time      5.9886
 BZINTS: Fermi energy:   -5.580806;  120.000000 electrons
         Band energy:-0.156425E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.4484: real time      0.4521
    MIXING:  cpu time      0.0171: real time      0.0172
    --------------------------------------------
      LOOP:  cpu time      6.7128: real time      6.7693

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.2067274E-02  (-0.1176581E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4140233 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.874871     -2.940082 electrons x Angstroem
 Tr[quadrupol]     -2571.338230

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304420 eV
 added-field ion interaction         24.365172 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16365E+00    rms(broyden)= 0.16364E+00
  rms(prec ) = 0.17330E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4359
  0.7718  0.7718  0.5571  0.5571  0.0589  0.1414  0.3145  0.3145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.26161398
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.15496673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87347396
  PAW double counting   =     10750.75139679   -10775.36131723
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.25468257
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77480571 eV

  energy without entropy =     -232.77480571  energy(sigma->0) =     -232.77480571


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




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


    POTLOK:  cpu time      0.3005: real time      0.3029
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      5.7067: real time      5.8106
 BZINTS: Fermi energy:   -5.579991;  120.000000 electrons
         Band energy:-0.156430E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.4312: real time      0.4355
    MIXING:  cpu time      0.0163: real time      0.0165
    --------------------------------------------
      LOOP:  cpu time      6.4601: real time      6.5710

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3336955E-02  (-0.5550774E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4137183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.874809     -2.939874 electrons x Angstroem
 Tr[quadrupol]     -2571.336765

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304377 eV
 added-field ion interaction         24.363447 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11080E+00    rms(broyden)= 0.11079E+00
  rms(prec ) = 0.11478E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4600
  0.7815  0.7815  0.6790  0.6790  0.4788  0.0589  0.1415  0.2701  0.2701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.25993178
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.10676773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87202980
  PAW double counting   =     10750.95593807   -10775.56713579
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.29514098
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77146876 eV

  energy without entropy =     -232.77146876  energy(sigma->0) =     -232.77146876


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




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


    POTLOK:  cpu time      0.2988: real time      0.3010
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      6.2256: real time      6.3004
 BZINTS: Fermi energy:   -5.590435;  120.000000 electrons
         Band energy:-0.156474E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0044: real time      0.0045
    CHARGE:  cpu time      0.4417: real time      0.4461
    MIXING:  cpu time      0.0165: real time      0.0167
    --------------------------------------------
      LOOP:  cpu time      6.9897: real time      7.0713

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.4593266E-02  (-0.1280635E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4427948 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.874551     -2.939008 electrons x Angstroem
 Tr[quadrupol]     -2571.330884

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304197 eV
 added-field ion interaction         24.356270 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94869E-01    rms(broyden)= 0.94866E-01
  rms(prec ) = 0.11497E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5589
  1.7463  0.7199  0.7199  0.5901  0.5901  0.4411  0.0589  0.1415  0.2904  0.2904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.25293424
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.65288174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86258915
  PAW double counting   =     10749.57110788   -10774.17931617
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.74017147
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77606202 eV

  energy without entropy =     -232.77606202  energy(sigma->0) =     -232.77606202


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




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


    POTLOK:  cpu time      0.2996: real time      0.3018
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      5.8539: real time      5.9044
 BZINTS: Fermi energy:   -5.583023;  120.000000 electrons
         Band energy:-0.156425E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      0.4270: real time      0.4309
    MIXING:  cpu time      0.0172: real time      0.0173
    --------------------------------------------
      LOOP:  cpu time      6.6036: real time      6.6604

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.4516884E-02  (-0.3327094E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4142761 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875134     -2.940965 electrons x Angstroem
 Tr[quadrupol]     -2571.342998

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304603 eV
 added-field ion interaction         24.372488 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14961E+00    rms(broyden)= 0.14960E+00
  rms(prec ) = 0.15857E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5604
  1.8914  0.7254  0.7254  0.6648  0.6648  0.5073  0.0589  0.1415  0.2740  0.2740
  0.2371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.26874731
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.16670146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87425150
  PAW double counting   =     10750.77825236   -10775.38760927
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.24816166
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77154514 eV

  energy without entropy =     -232.77154514  energy(sigma->0) =     -232.77154514


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




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


    POTLOK:  cpu time      0.2962: real time      0.2982
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      6.0807: real time      6.1340
 BZINTS: Fermi energy:   -5.576699;  120.000000 electrons
         Band energy:-0.156419E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.4355: real time      0.4396
    MIXING:  cpu time      0.0176: real time      0.0177
    --------------------------------------------
      LOOP:  cpu time      6.8380: real time      6.8976

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9518234E-03  (-0.1042222E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4137080 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875325     -2.941607 electrons x Angstroem
 Tr[quadrupol]     -2571.346694

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304736 eV
 added-field ion interaction         24.377813 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12081E+00    rms(broyden)= 0.12081E+00
  rms(prec ) = 0.12537E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5619
  1.9931  0.7139  0.7139  0.7191  0.7191  0.5250  0.0589  0.1415  0.3390  0.3390
  0.2403  0.2403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.27393849
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.23445960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87634297
  PAW double counting   =     10751.02103038   -10775.63087451
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.18815078
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77249696 eV

  energy without entropy =     -232.77249696  energy(sigma->0) =     -232.77249696


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




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


    POTLOK:  cpu time      0.2975: real time      0.2994
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      6.2121: real time      6.2666
 BZINTS: Fermi energy:   -5.580679;  120.000000 electrons
         Band energy:-0.156424E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0052: real time      0.0053
    CHARGE:  cpu time      0.4293: real time      0.4333
    MIXING:  cpu time      0.0173: real time      0.0177
    --------------------------------------------
      LOOP:  cpu time      6.9629: real time      7.0236

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2649926E-02  (-0.5416599E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4136835 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875511     -2.942233 electrons x Angstroem
 Tr[quadrupol]     -2571.350142

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304865 eV
 added-field ion interaction         24.382997 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11462E+00    rms(broyden)= 0.11462E+00
  rms(prec ) = 0.11912E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5849
  1.9994  0.7083  0.7083  0.7900  0.7900  0.5085  0.5085  0.5293  0.0589  0.3341
  0.1415  0.2635  0.2635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.27899298
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.18912478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87538766
  PAW double counting   =     10750.63272628   -10775.24092203
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.23658325
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76984704 eV

  energy without entropy =     -232.76984704  energy(sigma->0) =     -232.76984704


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




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


    POTLOK:  cpu time      0.2965: real time      0.2985
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      6.2300: real time      6.2845
 BZINTS: Fermi energy:   -5.586325;  120.000000 electrons
         Band energy:-0.156428E+04;  BLOECHL correction:   -0.002787
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      0.4387: real time      0.4427
    MIXING:  cpu time      0.0175: real time      0.0176
    --------------------------------------------
      LOOP:  cpu time      6.9967: real time      7.0574

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2493608E-02  (-0.1005895E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4313261 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875597     -2.942521 electrons x Angstroem
 Tr[quadrupol]     -2571.352188

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304925 eV
 added-field ion interaction         24.385382 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53740E-01    rms(broyden)= 0.53737E-01
  rms(prec ) = 0.62489E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5591
  2.0183  0.7104  0.7104  0.8116  0.8116  0.5379  0.5379  0.5158  0.0589  0.3313
  0.1415  0.2634  0.2634  0.1151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.28131879
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.15478946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87461194
  PAW double counting   =     10750.34754504   -10774.95475185
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.27595121
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77234064 eV

  energy without entropy =     -232.77234064  energy(sigma->0) =     -232.77234064


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




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


    POTLOK:  cpu time      0.2973: real time      0.2995
    SETDIJ:  cpu time      0.0029: real time      0.0030
     EDDAV:  cpu time      5.6173: real time      5.6731
 BZINTS: Fermi energy:   -5.583772;  120.000000 electrons
         Band energy:-0.156422E+04;  BLOECHL correction:   -0.003417
       DOS:  cpu time      0.0109: real time      0.0110
    CHARGE:  cpu time      0.4385: real time      0.4423
    MIXING:  cpu time      0.0179: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time      6.3848: real time      6.4469

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.6135329E-03  (-0.4696607E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4290965 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875665     -2.942751 electrons x Angstroem
 Tr[quadrupol]     -2571.353991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.304972 eV
 added-field ion interaction         24.387286 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46932E-01    rms(broyden)= 0.46932E-01
  rms(prec ) = 0.53628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5910
  2.2059  0.7160  0.7160  0.7253  0.7253  0.6797  0.6797  0.5460  0.4117  0.4117
  0.0589  0.1415  0.3237  0.2619  0.2619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.28317523
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.21582249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87581857
  PAW double counting   =     10750.45045034   -10775.05776067
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.21849126
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77295418 eV

  energy without entropy =     -232.77295418  energy(sigma->0) =     -232.77295418


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




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


    POTLOK:  cpu time      0.2979: real time      0.3001
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      5.9976: real time      6.0506
 BZINTS: Fermi energy:   -5.590271;  120.000000 electrons
         Band energy:-0.156421E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0047: real time      0.0048
    CHARGE:  cpu time      0.4362: real time      0.4403
    MIXING:  cpu time      0.0176: real time      0.0177
    --------------------------------------------
      LOOP:  cpu time      6.7560: real time      6.8154

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3406280E-02  (-0.1340041E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4383389 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.875859     -2.943403 electrons x Angstroem
 Tr[quadrupol]     -2571.358951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.305108 eV
 added-field ion interaction         24.392695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81537E-01    rms(broyden)= 0.81536E-01
  rms(prec ) = 0.96518E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6580
  2.3681  1.4539  0.7236  0.7236  0.6655  0.6655  0.7144  0.7144  0.5336  0.4592
  0.4592  0.0589  0.1415  0.2618  0.2618  0.3226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.28844833
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.22904480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87450689
  PAW double counting   =     10750.18650692   -10774.79253002
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.20711132
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76954790 eV

  energy without entropy =     -232.76954790  energy(sigma->0) =     -232.76954790


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




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


    POTLOK:  cpu time      0.2954: real time      0.2977
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      6.2509: real time      6.3129
 BZINTS: Fermi energy:   -5.585594;  120.000000 electrons
         Band energy:-0.156402E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.4296: real time      0.4332
    MIXING:  cpu time      0.0178: real time      0.0179
    --------------------------------------------
      LOOP:  cpu time      7.0007: real time      7.0687

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1686306E-03  (-0.1166883E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4240057 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.876408     -2.945249 electrons x Angstroem
 Tr[quadrupol]     -2571.371365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.305491 eV
 added-field ion interaction         24.407990 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93725E-01    rms(broyden)= 0.93724E-01
  rms(prec ) = 0.95643E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6367
  2.4728  1.4847  0.7225  0.7225  0.6806  0.6806  0.7021  0.7021  0.4758  0.4758
  0.5206  0.0589  0.2618  0.2618  0.3255  0.1415  0.1350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.30336101
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.43795483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87626892
  PAW double counting   =     10750.19328687   -10774.79805803
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.01595929
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76937927 eV

  energy without entropy =     -232.76937927  energy(sigma->0) =     -232.76937927


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




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


    POTLOK:  cpu time      0.2979: real time      0.3004
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      6.1166: real time      6.1690
 BZINTS: Fermi energy:   -5.583656;  120.000000 electrons
         Band energy:-0.156399E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.4293: real time      0.4332
    MIXING:  cpu time      0.0184: real time      0.0187
    --------------------------------------------
      LOOP:  cpu time      6.8707: real time      6.9298

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9501352E-03  (-0.2009919E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4141942 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.876534     -2.945671 electrons x Angstroem
 Tr[quadrupol]     -2571.374532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.305578 eV
 added-field ion interaction         24.411491 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15699E+00    rms(broyden)= 0.15699E+00
  rms(prec ) = 0.16642E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6481
  2.1845  2.1845  0.7237  0.7237  0.5992  0.5992  0.5658  0.5658  0.5589  0.5589
  0.5643  0.5643  0.0589  0.1415  0.2615  0.2615  0.2752  0.2752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.30677404
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.46962321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87610576
  PAW double counting   =     10750.04475896   -10774.64902506
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.98899598
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77032940 eV

  energy without entropy =     -232.77032940  energy(sigma->0) =     -232.77032940


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




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


    POTLOK:  cpu time      0.2941: real time      0.2980
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      6.1799: real time      6.2407
 BZINTS: Fermi energy:   -5.591897;  120.000000 electrons
         Band energy:-0.156406E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.4278: real time      0.4322
    MIXING:  cpu time      0.0191: real time      0.0193
    --------------------------------------------
      LOOP:  cpu time      6.9272: real time      6.9964

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.3132610E-03  (-0.2392177E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4354814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.876629     -2.945991 electrons x Angstroem
 Tr[quadrupol]     -2571.377786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.305644 eV
 added-field ion interaction         24.414140 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78293E-01    rms(broyden)= 0.78289E-01
  rms(prec ) = 0.89125E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7083
  2.5157  2.5157  0.7230  0.7230  1.0667  0.6145  0.6145  0.5951  0.5951  0.6498
  0.5588  0.5588  0.4738  0.0589  0.1415  0.2615  0.2615  0.2996  0.2303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.30935680
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.39763926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87280152
  PAW double counting   =     10749.79653833   -10774.40027461
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1564.06047501
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77001614 eV

  energy without entropy =     -232.77001614  energy(sigma->0) =     -232.77001614


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




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


    POTLOK:  cpu time      0.2931: real time      0.2953
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      6.0416: real time      6.0980
 BZINTS: Fermi energy:   -5.589298;  120.000000 electrons
         Band energy:-0.156397E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0050: real time      0.0051
    CHARGE:  cpu time      0.4327: real time      0.4371
    MIXING:  cpu time      0.0186: real time      0.0189
    --------------------------------------------
      LOOP:  cpu time      6.7946: real time      6.8581

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.1562060E-03  (-0.1098730E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4317401 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.876868     -2.946794 electrons x Angstroem
 Tr[quadrupol]     -2571.383511

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.305811 eV
 added-field ion interaction         24.420792 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77740E-01    rms(broyden)= 0.77740E-01
  rms(prec ) = 0.83816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8477
  3.6096  3.6096  1.5763  0.7229  0.7229  0.7676  0.7676  0.5937  0.5937  0.6000
  0.6000  0.5233  0.5233  0.4804  0.0589  0.1415  0.2615  0.2615  0.2996  0.2405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.31584239
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.49216242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87295218
  PAW double counting   =     10749.84267598   -10774.44627024
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.97257391
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76985993 eV

  energy without entropy =     -232.76985993  energy(sigma->0) =     -232.76985993


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




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


    POTLOK:  cpu time      0.2956: real time      0.2976
    SETDIJ:  cpu time      0.0018: real time      0.0019
     EDDAV:  cpu time      6.0288: real time      6.0875
 BZINTS: Fermi energy:   -5.582798;  120.000000 electrons
         Band energy:-0.156391E+04;  BLOECHL correction:   -0.003128
       DOS:  cpu time      0.0110: real time      0.0110
    CHARGE:  cpu time      0.4415: real time      0.4462
    MIXING:  cpu time      0.0194: real time      0.0196
    --------------------------------------------
      LOOP:  cpu time      6.7981: real time      6.8637

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4906798E-02  (-0.2261201E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4213665 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877052     -2.947411 electrons x Angstroem
 Tr[quadrupol]     -2571.388430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.305939 eV
 added-field ion interaction         24.425911 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12616E+00    rms(broyden)= 0.12616E+00
  rms(prec ) = 0.13400E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8087
  3.6026  3.6026  1.1080  0.7232  0.7232  0.8780  0.8780  0.5982  0.5982  0.5882
  0.5882  0.5198  0.5198  0.0589  0.4494  0.1415  0.2615  0.2615  0.3396  0.2998
  0.2428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.32083334
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.56609374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87294344
  PAW double counting   =     10749.84255391   -10774.44619506
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.90848471
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77476673 eV

  energy without entropy =     -232.77476673  energy(sigma->0) =     -232.77476673


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




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


    POTLOK:  cpu time      0.2944: real time      0.2965
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      7.1049: real time      7.1745
 BZINTS: Fermi energy:   -5.582300;  120.000000 electrons
         Band energy:-0.156387E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0048: real time      0.0049
    CHARGE:  cpu time      0.4344: real time      0.4385
    MIXING:  cpu time      0.0191: real time      0.0192
    --------------------------------------------
      LOOP:  cpu time      7.8593: real time      7.9354

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.1432279E-02  (-0.2938673E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4144756 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877191     -2.947878 electrons x Angstroem
 Tr[quadrupol]     -2571.392805

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.306036 eV
 added-field ion interaction         24.429775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16285E+00    rms(broyden)= 0.16285E+00
  rms(prec ) = 0.17252E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8358
  3.8973  3.8973  1.3188  0.7230  0.7230  0.8212  0.8212  0.6129  0.6129  0.5738
  0.5738  0.5401  0.5401  0.5115  0.5115  0.0589  0.4473  0.1415  0.2615  0.2615
  0.2972  0.2416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.32460075
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.60588463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87222992
  PAW double counting   =     10749.83587365   -10774.43952616
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.87030407
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77333445 eV

  energy without entropy =     -232.77333445  energy(sigma->0) =     -232.77333445


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




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


    POTLOK:  cpu time      0.2979: real time      0.3019
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      6.3333: real time      6.3948
 BZINTS: Fermi energy:   -5.586061;  120.000000 electrons
         Band energy:-0.156386E+04;  BLOECHL correction:   -0.004372
       DOS:  cpu time      0.0109: real time      0.0110
    CHARGE:  cpu time      0.4441: real time      0.4489
    MIXING:  cpu time      0.0186: real time      0.0188
    --------------------------------------------
      LOOP:  cpu time      7.1065: real time      7.1769

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1935255E-02  (-0.4111991E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4217938 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877304     -2.948259 electrons x Angstroem
 Tr[quadrupol]     -2571.396591

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.306115 eV
 added-field ion interaction         24.432932 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12271E+00    rms(broyden)= 0.12271E+00
  rms(prec ) = 0.13045E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8607
  4.1660  4.1660  1.1917  0.7227  0.7227  0.8122  0.8122  0.7587  0.7587  0.6385
  0.6385  0.5782  0.5782  0.5751  0.5751  0.0589  0.1415  0.2615  0.2615  0.4440
  0.3931  0.2982  0.2415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.32767882
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.62507280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87136565
  PAW double counting   =     10749.85611369   -10774.46001284
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.85501831
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77526971 eV

  energy without entropy =     -232.77526971  energy(sigma->0) =     -232.77526971


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




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


    POTLOK:  cpu time      0.2971: real time      0.2990
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      6.5058: real time      6.5687
 BZINTS: Fermi energy:   -5.588934;  120.000000 electrons
         Band energy:-0.156381E+04;  BLOECHL correction:   -0.002937
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      0.4369: real time      0.4420
    MIXING:  cpu time      0.0195: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time      7.2731: real time      7.3431

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.2292778E-02  (-0.3685804E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4320866 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877498     -2.948910 electrons x Angstroem
 Tr[quadrupol]     -2571.402744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.306251 eV
 added-field ion interaction         24.438331 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86362E-01    rms(broyden)= 0.86361E-01
  rms(prec ) = 0.97197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8588
  4.1412  4.1412  0.7225  0.7225  1.0299  1.0299  0.9974  0.8246  0.8246  0.6079
  0.6079  0.6105  0.6105  0.5431  0.5431  0.0589  0.4877  0.4518  0.4518  0.1415
  0.2615  0.2615  0.2983  0.2413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.33294194
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.67116390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86949054
  PAW double counting   =     10749.89203471   -10774.49629869
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.80965762
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77297693 eV

  energy without entropy =     -232.77297693  energy(sigma->0) =     -232.77297693


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




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


    POTLOK:  cpu time      0.2977: real time      0.2999
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      6.1172: real time      6.1775
 BZINTS: Fermi energy:   -5.588986;  120.000000 electrons
         Band energy:-0.156371E+04;  BLOECHL correction:   -0.002986
       DOS:  cpu time      0.0117: real time      0.0117
    CHARGE:  cpu time      0.4381: real time      0.4482
    MIXING:  cpu time      0.0194: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time      6.8855: real time      6.9584

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.9301675E-03  (-0.4521189E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4310450 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.877752     -2.949764 electrons x Angstroem
 Tr[quadrupol]     -2571.409469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.306428 eV
 added-field ion interaction         24.445405 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77013E-01    rms(broyden)= 0.77013E-01
  rms(prec ) = 0.86777E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9002
  5.3875  3.0734  1.4068  1.4068  0.7226  0.7226  0.9774  0.9774  0.8538  0.6147
  0.6147  0.5915  0.5915  0.6291  0.6291  0.5542  0.5542  0.0589  0.4669  0.4669
  0.1415  0.2615  0.2615  0.2982  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.33983891
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.78050464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86983610
  PAW double counting   =     10749.94179357   -10774.54622775
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.70645904
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77204676 eV

  energy without entropy =     -232.77204676  energy(sigma->0) =     -232.77204676


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




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


    POTLOK:  cpu time      0.3063: real time      0.3085
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      6.2822: real time      6.3505
 BZINTS: Fermi energy:   -5.585950;  120.000000 electrons
         Band energy:-0.156358E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.4326: real time      0.4363
    MIXING:  cpu time      0.0190: real time      0.0191
    --------------------------------------------
      LOOP:  cpu time      7.0479: real time      7.1224

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3630123E-02  (-0.8834767E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4247554 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878093     -2.950911 electrons x Angstroem
 Tr[quadrupol]     -2571.418553

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.306666 eV
 added-field ion interaction         24.454910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88630E-01    rms(broyden)= 0.88628E-01
  rms(prec ) = 0.90594E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8772
  5.4409  3.0779  1.4240  1.4240  0.7226  0.7226  0.9923  0.9923  0.8911  0.6143
  0.6143  0.5895  0.5895  0.6349  0.6349  0.5489  0.5489  0.4618  0.4618  0.0589
  0.2615  0.2615  0.1415  0.2983  0.2413  0.1570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.34910564
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.91455830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86983807
  PAW double counting   =     10749.92536786   -10774.52986370
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.57798231
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76841664 eV

  energy without entropy =     -232.76841664  energy(sigma->0) =     -232.76841664


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




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


    POTLOK:  cpu time      0.2957: real time      0.2992
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      5.5177: real time      5.5694
 BZINTS: Fermi energy:   -5.584794;  120.000000 electrons
         Band energy:-0.156355E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      0.4426: real time      0.4475
    MIXING:  cpu time      0.0195: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time      6.2828: real time      6.3431

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.3701277E-03  (-0.1382901E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4238721 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878153     -2.951113 electrons x Angstroem
 Tr[quadrupol]     -2571.420072

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.306708 eV
 added-field ion interaction         24.456590 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90165E-01    rms(broyden)= 0.90165E-01
  rms(prec ) = 0.92101E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8731
  5.5336  3.0385  1.5294  1.5294  0.7226  0.7226  0.9220  0.9220  0.8528  0.6148
  0.6148  0.5879  0.5879  0.6564  0.6564  0.5571  0.5571  0.0589  0.4589  0.4589
  0.1415  0.2615  0.2615  0.3941  0.3941  0.2982  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.35074360
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.93949551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87000766
  PAW double counting   =     10749.91862674   -10774.52320235
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.55440273
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76804651 eV

  energy without entropy =     -232.76804651  energy(sigma->0) =     -232.76804651


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




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


    POTLOK:  cpu time      0.2953: real time      0.2972
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      6.0425: real time      6.0972
 BZINTS: Fermi energy:   -5.582135;  120.000000 electrons
         Band energy:-0.156350E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.4344: real time      0.4380
    MIXING:  cpu time      0.0204: real time      0.0206
    --------------------------------------------
      LOOP:  cpu time      6.7997: real time      6.8603

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3875869E-03  (-0.1265555E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4141635 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878286     -2.951558 electrons x Angstroem
 Tr[quadrupol]     -2571.423995

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.306801 eV
 added-field ion interaction         24.460273 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81644E-01    rms(broyden)= 0.81637E-01
  rms(prec ) = 0.84617E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8855
  5.8523  3.0131  1.6681  1.6681  1.0032  1.0032  0.7226  0.7226  0.7559  0.7559
  0.6170  0.6170  0.5868  0.5868  0.4812  0.4812  0.5415  0.5415  0.0589  0.4988
  0.4988  0.5213  0.1415  0.2615  0.2615  0.3949  0.2981  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.35433375
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.99939013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87031804
  PAW double counting   =     10749.92472433   -10774.52943800
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.49865818
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76843410 eV

  energy without entropy =     -232.76843410  energy(sigma->0) =     -232.76843410


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




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


    POTLOK:  cpu time      0.2989: real time      0.3012
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      5.8138: real time      5.8647
 BZINTS: Fermi energy:   -5.581824;  120.000000 electrons
         Band energy:-0.156343E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.4358: real time      0.4396
    MIXING:  cpu time      0.0200: real time      0.0202
    --------------------------------------------
      LOOP:  cpu time      6.5750: real time      6.6321

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.6133389E-03  (-0.1741413E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4145249 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878449     -2.952107 electrons x Angstroem
 Tr[quadrupol]     -2571.429091

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.306915 eV
 added-field ion interaction         24.464824 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11937E+00    rms(broyden)= 0.11937E+00
  rms(prec ) = 0.12664E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8643
  5.8272  2.9749  1.6403  1.6403  0.7226  0.7226  0.9996  0.9996  0.3685  0.7657
  0.7657  0.6173  0.6173  0.5888  0.5888  0.4716  0.4716  0.5431  0.5431  0.5197
  0.5045  0.5045  0.0589  0.1415  0.2615  0.2615  0.4043  0.2981  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.35877052
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.07639511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87045940
  PAW double counting   =     10749.90877171   -10774.51330044
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.42702962
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76904744 eV

  energy without entropy =     -232.76904744  energy(sigma->0) =     -232.76904744


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




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


    POTLOK:  cpu time      0.2963: real time      0.2984
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      6.1052: real time      6.1579
 BZINTS: Fermi energy:   -5.581972;  120.000000 electrons
         Band energy:-0.156341E+04;  BLOECHL correction:   -0.005111
       DOS:  cpu time      0.0109: real time      0.0110
    CHARGE:  cpu time      0.4467: real time      0.4514
    MIXING:  cpu time      0.0215: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time      6.8824: real time      6.9421

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4308583E-02  (-0.1693427E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4216559 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878547     -2.952437 electrons x Angstroem
 Tr[quadrupol]     -2571.432885

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.306984 eV
 added-field ion interaction         24.467563 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49682E-01    rms(broyden)= 0.49678E-01
  rms(prec ) = 0.50575E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9183
  6.1678  3.0836  1.8260  1.8260  0.9026  0.9026  0.7226  0.7226  1.0401  1.0401
  0.6135  0.6135  0.7796  0.7796  0.5822  0.5822  0.0589  0.5237  0.5237  0.5400
  0.5400  0.1415  0.2615  0.2615  0.5807  0.4751  0.4751  0.4436  0.2981  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.36144099
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.10159962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86972751
  PAW double counting   =     10749.88005751   -10774.48479721
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.40786130
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77335602 eV

  energy without entropy =     -232.77335602  energy(sigma->0) =     -232.77335602


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




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


    POTLOK:  cpu time      0.2935: real time      0.2957
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time      6.0046: real time      6.0594
 BZINTS: Fermi energy:   -5.583613;  120.000000 electrons
         Band energy:-0.156335E+04;  BLOECHL correction:   -0.007611
       DOS:  cpu time      0.0118: real time      0.0118
    CHARGE:  cpu time      0.4369: real time      0.4407
    MIXING:  cpu time      0.0202: real time      0.0203
    --------------------------------------------
      LOOP:  cpu time      6.7703: real time      6.8313

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2209847E-02  (-0.1482512E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4223813 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878728     -2.953045 electrons x Angstroem
 Tr[quadrupol]     -2571.438044

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307110 eV
 added-field ion interaction         24.472598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36157E-01    rms(broyden)= 0.36157E-01
  rms(prec ) = 0.38089E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9294
  6.4813  2.9289  2.0594  2.0594  0.9931  0.9931  0.7226  0.7226  1.0015  1.0015
  0.8071  0.8071  0.6134  0.6134  0.5822  0.5822  0.5619  0.5619  0.5400  0.5400
  0.0589  0.5882  0.1415  0.2615  0.2615  0.4691  0.4691  0.4252  0.4252  0.2981
  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.36634965
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.16574239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86955941
  PAW double counting   =     10749.80849279   -10774.41301150
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.35088992
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77556587 eV

  energy without entropy =     -232.77556587  energy(sigma->0) =     -232.77556587


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




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


    POTLOK:  cpu time      0.2963: real time      0.2985
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      5.7710: real time      5.8325
 BZINTS: Fermi energy:   -5.582341;  120.000000 electrons
         Band energy:-0.156329E+04;  BLOECHL correction:   -0.008378
       DOS:  cpu time      0.0116: real time      0.0117
    CHARGE:  cpu time      0.4493: real time      0.4548
    MIXING:  cpu time      0.0194: real time      0.0207
    --------------------------------------------
      LOOP:  cpu time      6.5497: real time      6.6203

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.7808790E-03  (-0.3573610E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4217375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.878923     -2.953699 electrons x Angstroem
 Tr[quadrupol]     -2571.443449

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307246 eV
 added-field ion interaction         24.478016 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31068E-01    rms(broyden)= 0.31065E-01
  rms(prec ) = 0.31647E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9167
  6.3826  2.9776  2.0194  2.0194  1.0292  1.0292  1.0427  1.0427  0.7226  0.7226
  0.8412  0.8412  0.3228  0.6132  0.6132  0.5828  0.5828  0.0589  0.5479  0.5479
  0.5404  0.5404  0.1415  0.2615  0.2615  0.5899  0.5032  0.5032  0.4564  0.4564
  0.2981  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.37163199
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.23356693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86951170
  PAW double counting   =     10749.74196621   -10774.34635177
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.28921404
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77634675 eV

  energy without entropy =     -232.77634675  energy(sigma->0) =     -232.77634675


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




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


    POTLOK:  cpu time      0.2969: real time      0.2993
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.7367: real time      5.7923
 BZINTS: Fermi energy:   -5.581054;  120.000000 electrons
         Band energy:-0.156324E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.4284: real time      0.4321
    MIXING:  cpu time      0.0209: real time      0.0211
    --------------------------------------------
      LOOP:  cpu time      6.4904: real time      6.5525

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.8044365E-02  (-0.3464039E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4143283 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.879082     -2.954233 electrons x Angstroem
 Tr[quadrupol]     -2571.447419

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307357 eV
 added-field ion interaction         24.482446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56926E-01    rms(broyden)= 0.56924E-01
  rms(prec ) = 0.59627E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0056
  8.1863  2.8605  2.5125  2.5125  1.2634  1.2634  0.9471  0.9471  0.7226  0.7226
  0.8691  0.8691  0.6138  0.6138  0.5843  0.5843  0.6827  0.6827  0.0589  0.5489
  0.5489  0.5119  0.5119  0.1415  0.2615  0.2615  0.5258  0.5258  0.4759  0.4400
  0.2981  0.3946  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.37595076
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.27915615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86956722
  PAW double counting   =     10749.68504376   -10774.28927729
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.24010677
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76830238 eV

  energy without entropy =     -232.76830238  energy(sigma->0) =     -232.76830238


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




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


    POTLOK:  cpu time      0.2939: real time      0.2962
    SETDIJ:  cpu time      0.0026: real time      0.0027
     EDDAV:  cpu time      5.7861: real time      5.8431
 BZINTS: Fermi energy:   -5.580747;  120.000000 electrons
         Band energy:-0.156319E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.4438: real time      0.4479
    MIXING:  cpu time      0.0205: real time      0.0206
    --------------------------------------------
      LOOP:  cpu time      6.5530: real time      6.6166

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.1858902E-03  (-0.4719542E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4172166 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.879227     -2.954721 electrons x Angstroem
 Tr[quadrupol]     -2571.452146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307459 eV
 added-field ion interaction         24.486487 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83274E-01    rms(broyden)= 0.83271E-01
  rms(prec ) = 0.86326E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9887
  8.4537  2.8733  2.4924  2.4924  1.2698  1.2698  0.9296  0.9296  0.7226  0.7226
  0.9036  0.9036  0.6140  0.6140  0.6915  0.6915  0.5847  0.5847  0.5491  0.5491
  0.5120  0.5120  0.0589  0.1415  0.2615  0.2615  0.5203  0.5203  0.4923  0.4140
  0.4140  0.2981  0.2414  0.1258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.37988985
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.33809542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86993569
  PAW double counting   =     10749.66965498   -10774.27384603
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.18533165
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76811649 eV

  energy without entropy =     -232.76811649  energy(sigma->0) =     -232.76811649


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




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


    POTLOK:  cpu time      0.2931: real time      0.2977
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      5.7400: real time      5.7946
 BZINTS: Fermi energy:   -5.581006;  120.000000 electrons
         Band energy:-0.156315E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.4320: real time      0.4373
    MIXING:  cpu time      0.0215: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time      6.4932: real time      6.5579

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2535799E-03  (-0.9560998E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4183183 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.879309     -2.954997 electrons x Angstroem
 Tr[quadrupol]     -2571.454996

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307516 eV
 added-field ion interaction         24.488771 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11377E+00    rms(broyden)= 0.11377E+00
  rms(prec ) = 0.11700E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0513
 10.4078  2.4027  2.4027  1.9710  1.9710  1.1103  1.1103  0.7226  0.7226  0.9010
  0.9010  0.9950  0.9479  0.9479  0.6134  0.6134  0.5827  0.5827  0.0589  0.5664
  0.5664  0.5516  0.5516  0.5852  0.5852  0.1415  0.2615  0.2615  0.4525  0.4525
  0.4510  0.4510  0.4146  0.2981  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.38211704
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.37911820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87042442
  PAW double counting   =     10749.68522025   -10774.28944381
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.14724586
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76837007 eV

  energy without entropy =     -232.76837007  energy(sigma->0) =     -232.76837007


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




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


    POTLOK:  cpu time      0.2940: real time      0.2965
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      5.7465: real time      5.8023
 BZINTS: Fermi energy:   -5.580674;  120.000000 electrons
         Band energy:-0.156313E+04;  BLOECHL correction:   -0.007766
       DOS:  cpu time      0.0109: real time      0.0110
    CHARGE:  cpu time      0.4436: real time      0.4476
    MIXING:  cpu time      0.0213: real time      0.0215
    --------------------------------------------
      LOOP:  cpu time      6.5183: real time      6.5807

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.7451501E-02  (-0.8261673E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4205966 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.879376     -2.955222 electrons x Angstroem
 Tr[quadrupol]     -2571.457556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307563 eV
 added-field ion interaction         24.490641 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39753E-01    rms(broyden)= 0.39745E-01
  rms(prec ) = 0.40481E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0795
 11.8338  2.8337  2.0576  2.0576  2.0038  1.1113  1.1113  0.7226  0.7226  0.8920
  0.8920  0.9037  0.9037  0.6135  0.6135  0.5823  0.5823  0.7347  0.7347  0.5990
  0.5990  0.0589  0.5629  0.5629  0.5633  0.5633  0.1415  0.2615  0.2615  0.4723
  0.4723  0.4710  0.4491  0.2981  0.2414  0.3781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.38393947
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.40514228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87048043
  PAW double counting   =     10749.66945688   -10774.27373361
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.13049855
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77582157 eV

  energy without entropy =     -232.77582157  energy(sigma->0) =     -232.77582157


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




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


    POTLOK:  cpu time      0.2965: real time      0.2986
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      6.1871: real time      6.2478
 BZINTS: Fermi energy:   -5.580881;  120.000000 electrons
         Band energy:-0.156307E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0050: real time      0.0051
    CHARGE:  cpu time      0.4265: real time      0.4305
    MIXING:  cpu time      0.0225: real time      0.0227
    --------------------------------------------
      LOOP:  cpu time      6.9393: real time      7.0064

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.7489502E-02  (-0.2497068E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4143331 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.879598     -2.955967 electrons x Angstroem
 Tr[quadrupol]     -2571.463967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307718 eV
 added-field ion interaction         24.496814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56692E-01    rms(broyden)= 0.56691E-01
  rms(prec ) = 0.59306E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1337
 12.9421  3.3999  2.0234  2.0234  1.9271  1.5614  1.1292  1.1292  0.9219  0.9219
  0.7226  0.7226  0.8432  0.8432  0.8527  0.8527  0.6136  0.6136  0.5834  0.5834
  0.0589  0.5610  0.5610  0.5460  0.5460  0.1415  0.2615  0.2615  0.5402  0.5402
  0.4404  0.4404  0.4814  0.2981  0.4183  0.4006  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.38995726
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.46153537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86972565
  PAW double counting   =     10749.56953260   -10774.17364905
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.07203925
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76833207 eV

  energy without entropy =     -232.76833207  energy(sigma->0) =     -232.76833207


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




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


    POTLOK:  cpu time      0.2948: real time      0.2970
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      6.0949: real time      6.1557
 BZINTS: Fermi energy:   -5.580418;  120.000000 electrons
         Band energy:-0.156304E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.4288: real time      0.4345
    MIXING:  cpu time      0.0227: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time      6.8494: real time      6.9183

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.1467869E-03  (-0.8929930E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4143084 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.879707     -2.956334 electrons x Angstroem
 Tr[quadrupol]     -2571.468013

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307794 eV
 added-field ion interaction         24.499856 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56657E-01    rms(broyden)= 0.56657E-01
  rms(prec ) = 0.59025E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1551
 13.8499  3.2245  2.5451  2.1223  2.1223  1.6458  1.0908  1.0908  0.9306  0.9306
  0.7226  0.7226  0.8679  0.8679  0.6136  0.6136  0.5831  0.5831  0.7380  0.7380
  0.0589  0.5771  0.5771  0.1415  0.2615  0.2615  0.5423  0.5423  0.4797  0.4797
  0.5415  0.4853  0.4853  0.4878  0.4157  0.4157  0.2981  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.39292335
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.50070476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86977844
  PAW double counting   =     10749.56147140   -10774.16560819
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1563.03572161
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76818528 eV

  energy without entropy =     -232.76818528  energy(sigma->0) =     -232.76818528


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




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


    POTLOK:  cpu time      0.2956: real time      0.2980
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      5.7084: real time      5.7650
 BZINTS: Fermi energy:   -5.581411;  120.000000 electrons
         Band energy:-0.156299E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.4323: real time      0.4360
    MIXING:  cpu time      0.0229: real time      0.0230
    --------------------------------------------
      LOOP:  cpu time      6.4687: real time      6.5316

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3103257E-04  (-0.3040442E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4231274 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.879861     -2.956854 electrons x Angstroem
 Tr[quadrupol]     -2571.473552

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307903 eV
 added-field ion interaction         24.504161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93519E-01    rms(broyden)= 0.93514E-01
  rms(prec ) = 0.95456E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1466
 13.6221  3.7776  2.0207  2.0207  2.2444  2.2444  1.1063  1.1063  0.9309  0.9309
  0.7226  0.7226  0.9284  0.9284  0.6136  0.6136  0.5833  0.5833  0.6958  0.6958
  0.0589  0.5534  0.5534  0.1415  0.2615  0.2615  0.5386  0.5386  0.4956  0.4956
  0.5155  0.4971  0.4971  0.4394  0.4394  0.2414  0.2981  0.4006  0.4006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.39711950
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.55564953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86984104
  PAW double counting   =     10749.54388815   -10774.14798705
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.98504246
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76815425 eV

  energy without entropy =     -232.76815425  energy(sigma->0) =     -232.76815425


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




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


    POTLOK:  cpu time      0.2903: real time      0.2929
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      5.4665: real time      5.5196
 BZINTS: Fermi energy:   -5.582047;  120.000000 electrons
         Band energy:-0.156300E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      0.4298: real time      0.4336
    MIXING:  cpu time      0.0228: real time      0.0230
    --------------------------------------------
      LOOP:  cpu time      6.2195: real time      6.2794

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.2489502E-04  (-0.1018284E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4237245 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.879841     -2.956784 electrons x Angstroem
 Tr[quadrupol]     -2571.473619

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307888 eV
 added-field ion interaction         24.503585 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90829E-01    rms(broyden)= 0.90829E-01
  rms(prec ) = 0.92753E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1642
 13.3318  4.8577  2.1007  2.1007  2.0019  2.0019  1.2116  1.0989  1.0989  0.9267
  0.9267  0.7226  0.7226  0.8439  0.8439  0.6135  0.6135  0.6574  0.6574  0.5828
  0.5828  0.6705  0.6705  0.0589  0.5507  0.5507  0.5457  0.5457  0.1415  0.2615
  0.2615  0.5254  0.5254  0.4563  0.4563  0.4805  0.4152  0.4152  0.2981  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.39655818
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.54313883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86972154
  PAW double counting   =     10749.54093579   -10774.14508734
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.99684457
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76817915 eV

  energy without entropy =     -232.76817915  energy(sigma->0) =     -232.76817915


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




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


    POTLOK:  cpu time      0.2940: real time      0.2967
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      5.9309: real time      5.9886
 BZINTS: Fermi energy:   -5.579690;  120.000000 electrons
         Band energy:-0.156295E+04;  BLOECHL correction:   -0.004595
       DOS:  cpu time      0.0108: real time      0.0108
    CHARGE:  cpu time      0.4338: real time      0.4377
    MIXING:  cpu time      0.0236: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time      6.6960: real time      6.7605

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5069969E-02  (-0.1212933E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4214701 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.879971     -2.957220 electrons x Angstroem
 Tr[quadrupol]     -2571.479287

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.307979 eV
 added-field ion interaction         24.507198 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56753E-01    rms(broyden)= 0.56746E-01
  rms(prec ) = 0.57880E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1725
 13.6494  5.1803  2.1838  2.1838  1.8574  1.7508  1.7508  1.1068  1.1068  0.9269
  0.9269  0.7226  0.7226  0.7119  0.7119  0.6134  0.6134  0.7587  0.7587  0.5828
  0.5828  0.0589  0.5715  0.5715  0.1415  0.2615  0.2615  0.5573  0.5573  0.5867
  0.5867  0.6139  0.5741  0.5741  0.4505  0.4505  0.4866  0.4135  0.4135  0.2981
  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.40008054
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.59432662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86954184
  PAW double counting   =     10749.56944400   -10774.17387895
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.95378602
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77324912 eV

  energy without entropy =     -232.77324912  energy(sigma->0) =     -232.77324912


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




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


    POTLOK:  cpu time      0.2921: real time      0.2950
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      5.8654: real time      5.9240
 BZINTS: Fermi energy:   -5.580622;  120.000000 electrons
         Band energy:-0.156289E+04;  BLOECHL correction:   -0.005260
       DOS:  cpu time      0.0120: real time      0.0121
    CHARGE:  cpu time      0.4349: real time      0.4402
    MIXING:  cpu time      0.0234: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time      6.6308: real time      6.6979

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3874028E-03  (-0.1488390E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4217278 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880197     -2.957981 electrons x Angstroem
 Tr[quadrupol]     -2571.485966

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.308137 eV
 added-field ion interaction         24.513501 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37351E-01    rms(broyden)= 0.37350E-01
  rms(prec ) = 0.38345E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1978
 13.3362  6.0678  2.2496  2.2496  2.0425  2.0425  1.2021  1.2021  1.2926  0.9246
  0.9246  0.7226  0.7226  0.9085  0.9085  0.7720  0.7720  0.6135  0.6135  0.5826
  0.5826  0.7258  0.7258  0.0589  0.6480  0.6480  0.5682  0.5682  0.1415  0.2615
  0.2615  0.5513  0.5513  0.5566  0.5566  0.4499  0.4499  0.4845  0.4138  0.4138
  0.2981  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.40622531
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.66520130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86929393
  PAW double counting   =     10749.51389313   -10774.11812847
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.88939522
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77363652 eV

  energy without entropy =     -232.77363652  energy(sigma->0) =     -232.77363652


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




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


    POTLOK:  cpu time      0.2892: real time      0.2912
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time      5.4869: real time      5.5391
 BZINTS: Fermi energy:   -5.580580;  120.000000 electrons
         Band energy:-0.156286E+04;  BLOECHL correction:   -0.005501
       DOS:  cpu time      0.0112: real time      0.0112
    CHARGE:  cpu time      0.4342: real time      0.4395
    MIXING:  cpu time      0.0393: real time      0.0396
    --------------------------------------------
      LOOP:  cpu time      6.2663: real time      6.3262

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2106284E-03  (-0.6330627E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4217757 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880335     -2.958445 electrons x Angstroem
 Tr[quadrupol]     -2571.490625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.308234 eV
 added-field ion interaction         24.517349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38446E-01    rms(broyden)= 0.38446E-01
  rms(prec ) = 0.39242E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2314
 14.4316  6.2494  2.2119  2.2119  2.2018  2.2018  1.3679  1.3679  0.9199  0.9199
  0.7226  0.7226  0.9219  0.9219  0.8244  0.8244  0.9491  0.9491  0.6135  0.6135
  0.5826  0.5826  0.6742  0.6742  0.7299  0.7299  0.0589  0.5668  0.5668  0.1415
  0.2615  0.2615  0.5511  0.5511  0.5606  0.5606  0.4494  0.4494  0.4840  0.4140
  0.4140  0.2981  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.40997629
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.70186804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86899555
  PAW double counting   =     10749.48968688   -10774.09393928
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.85637464
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77384715 eV

  energy without entropy =     -232.77384715  energy(sigma->0) =     -232.77384715


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




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


    POTLOK:  cpu time      0.2927: real time      0.2950
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      4.9336: real time      4.9815
 BZINTS: Fermi energy:   -5.580986;  120.000000 electrons
         Band energy:-0.156281E+04;  BLOECHL correction:   -0.006217
       DOS:  cpu time      0.0112: real time      0.0113
    CHARGE:  cpu time      0.4436: real time      0.4474
    MIXING:  cpu time      0.0237: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time      5.7068: real time      5.7610

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.6249936E-03  (-0.4583798E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4219562 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880538     -2.959127 electrons x Angstroem
 Tr[quadrupol]     -2571.497166

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.308376 eV
 added-field ion interaction         24.522998 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36117E-01    rms(broyden)= 0.36117E-01
  rms(prec ) = 0.37202E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2644
 14.3909  7.0629  2.4903  2.0895  2.0895  1.9610  1.9610  1.5284  1.5284  0.9194
  0.9194  0.7226  0.7226  0.9902  0.9902  0.8144  0.8144  0.6135  0.6135  0.5826
  0.5826  0.0589  0.7221  0.7221  0.7554  0.7554  0.7282  0.7282  0.1415  0.2615
  0.2615  0.5648  0.5648  0.5511  0.5511  0.5655  0.5655  0.4494  0.4494  0.4843
  0.4139  0.4139  0.2981  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.41548329
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.75192840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86876623
  PAW double counting   =     10749.45845596   -10774.06266284
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.81226248
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77447214 eV

  energy without entropy =     -232.77447214  energy(sigma->0) =     -232.77447214


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




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


    POTLOK:  cpu time      0.2922: real time      0.2956
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time      5.4861: real time      5.5386
 BZINTS: Fermi energy:   -5.581636;  120.000000 electrons
         Band energy:-0.156275E+04;  BLOECHL correction:   -0.007715
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      0.4430: real time      0.4478
    MIXING:  cpu time      0.0251: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time      6.2610: real time      6.3223

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1439251E-02  (-0.5987678E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4223596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.880869     -2.960239 electrons x Angstroem
 Tr[quadrupol]     -2571.507627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.308608 eV
 added-field ion interaction         24.532217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42710E-01    rms(broyden)= 0.42710E-01
  rms(prec ) = 0.45606E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2877
 10.6285  2.7504  2.7504  2.4904  2.4904  2.3448  1.8401  1.8401  1.8464  1.8464
  1.4121  1.4121  0.9438  0.9438  1.1944  1.1944  1.0154  1.0154  0.0029  0.0029
  0.0615  0.1236  0.5514  0.5514  0.7555  0.7555  0.5165  0.5165  0.4200  0.4200
  0.6239  0.6239  0.6528  0.6528  0.7358  0.7358  0.7372  0.7372  0.7593  0.6127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.42447035
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.82181853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86840030
  PAW double counting   =     10749.40797613   -10774.01204250
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.75257323
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77591139 eV

  energy without entropy =     -232.77591139  energy(sigma->0) =     -232.77591139


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




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


    POTLOK:  cpu time      0.2899: real time      0.2925
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time      5.4087: real time      5.4604
 BZINTS: Fermi energy:   -5.581373;  120.000000 electrons
         Band energy:-0.156273E+04;  BLOECHL correction:   -0.007049
       DOS:  cpu time      0.0111: real time      0.0112
    CHARGE:  cpu time      0.4362: real time      0.4410
    MIXING:  cpu time      0.0239: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time      6.1747: real time      6.2342

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.6066229E-03  (-0.3079816E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4222175 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.881015     -2.960731 electrons x Angstroem
 Tr[quadrupol]     -2571.511817

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.308711 eV
 added-field ion interaction         24.536295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46489E-01    rms(broyden)= 0.46489E-01
  rms(prec ) = 0.49647E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3031
 11.3462  2.6422  2.6422  2.7048  2.7048  2.6667  1.8519  1.8519  1.8368  1.8368
  1.3995  1.3995  0.9843  0.9843  1.1797  1.1797  1.0302  1.0302  0.0037  0.0037
  0.0751  0.0751  0.6455  0.6455  0.7418  0.7418  0.7803  0.7674  0.7674  0.7329
  0.7329  0.6844  0.6844  0.6307  0.6307  0.4009  0.4009  0.4039  0.4039  0.6006
  0.6006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.42844539
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.84387731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86813578
  PAW double counting   =     10749.38192955   -10773.98589076
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.73372350
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77530477 eV

  energy without entropy =     -232.77530477  energy(sigma->0) =     -232.77530477


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




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


    POTLOK:  cpu time      0.2921: real time      0.2944
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      4.8468: real time      4.8939
 BZINTS: Fermi energy:   -5.581144;  120.000000 electrons
         Band energy:-0.156272E+04;  BLOECHL correction:   -0.007162
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      0.4385: real time      0.4424
    MIXING:  cpu time      0.0236: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time      5.6168: real time      5.6703

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.8143447E-04  (-0.1558565E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4221916 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.881155     -2.961201 electrons x Angstroem
 Tr[quadrupol]     -2571.515971

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.308809 eV
 added-field ion interaction         24.540190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38421E-01    rms(broyden)= 0.38421E-01
  rms(prec ) = 0.40689E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3158
 11.5693  3.3155  2.7226  2.7226  2.5745  2.5745  1.8531  1.8531  1.8222  1.8222
  1.4140  1.4140  1.0097  1.0097  1.2521  1.2521  0.9942  0.9942  0.0037  0.0037
  0.0770  0.0770  0.7711  0.7711  0.6002  0.6002  0.8537  0.8537  0.4298  0.4298
  0.4174  0.4174  0.6230  0.6230  0.6525  0.6525  0.7921  0.7613  0.7613  0.6582
  0.6582  0.6058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.43224325
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.86617661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86794907
  PAW double counting   =     10749.37627121   -10773.98026466
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.71508454
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77538620 eV

  energy without entropy =     -232.77538620  energy(sigma->0) =     -232.77538620


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




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


    POTLOK:  cpu time      0.2946: real time      0.2968
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      4.5874: real time      4.6272
 BZINTS: Fermi energy:   -5.581075;  120.000000 electrons
         Band energy:-0.156269E+04;  BLOECHL correction:   -0.007707
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      0.4451: real time      0.4495
    MIXING:  cpu time      0.0230: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time      5.3657: real time      5.4123

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.5235378E-03  (-0.5917515E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4222323 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.881369     -2.961919 electrons x Angstroem
 Tr[quadrupol]     -2571.522034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.308959 eV
 added-field ion interaction         24.546142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37610E-01    rms(broyden)= 0.37610E-01
  rms(prec ) = 0.39873E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3277
 11.9574  3.5192  2.6939  2.6939  2.3685  2.3685  1.8515  1.8515  2.1041  2.1041
  1.3657  1.3657  1.0152  1.0152  1.3353  1.1788  1.1788  0.9479  0.9479  0.9234
  0.9234  0.5772  0.5772  0.0044  0.0036  0.0785  0.0785  0.7345  0.7345  0.8904
  0.4286  0.4286  0.4090  0.4090  0.6593  0.6593  0.6218  0.6218  0.7379  0.7002
  0.7002  0.6630  0.6630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.43804516
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.89444066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86776686
  PAW double counting   =     10749.36217506   -10773.96613499
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.69299725
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77590974 eV

  energy without entropy =     -232.77590974  energy(sigma->0) =     -232.77590974


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




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


    POTLOK:  cpu time      0.2978: real time      0.2999
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      4.7661: real time      4.8078
 BZINTS: Fermi energy:   -5.580097;  120.000000 electrons
         Band energy:-0.156265E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.4305: real time      0.4340
    MIXING:  cpu time      0.0244: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time      5.5278: real time      5.5755

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.7596012E-02  (-0.1513465E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4207999 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.881869     -2.963601 electrons x Angstroem
 Tr[quadrupol]     -2571.535541

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.309309 eV
 added-field ion interaction         24.560078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10267E+00    rms(broyden)= 0.10267E+00
  rms(prec ) = 0.10503E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3149
 12.1087  3.6256  2.6935  2.6935  2.3698  2.3698  1.8812  1.8812  2.1098  2.1098
  1.3669  1.3669  1.0098  1.0098  1.3486  1.1664  1.1664  0.9371  0.9371  0.9546
  0.9546  0.3411  0.3411  0.0021  0.0021  0.1111  0.1111  0.6324  0.6324  0.6883
  0.6883  0.9081  0.3053  0.6683  0.6683  0.6207  0.6207  0.5072  0.5072  0.7053
  0.7053  0.7275  0.6495  0.6495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.45163009
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.94234840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86740002
  PAW double counting   =     10749.32885316   -10773.93274742
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.65077726
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76831373 eV

  energy without entropy =     -232.76831373  energy(sigma->0) =     -232.76831373


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




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


    POTLOK:  cpu time      0.2983: real time      0.3011
    SETDIJ:  cpu time      0.0030: real time      0.0031
     EDDAV:  cpu time      5.6049: real time      5.6529
 BZINTS: Fermi energy:   -5.580026;  120.000000 electrons
         Band energy:-0.156266E+04;  BLOECHL correction:   -0.005943
       DOS:  cpu time      0.0101: real time      0.0102
    CHARGE:  cpu time      0.4468: real time      0.4508
    MIXING:  cpu time      0.0242: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time      6.3872: real time      6.4422

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.6005591E-02  (-0.5182025E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4216859 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882000     -2.964041 electrons x Angstroem
 Tr[quadrupol]     -2571.539594

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.309401 eV
 added-field ion interaction         24.563725 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39540E-01    rms(broyden)= 0.39534E-01
  rms(prec ) = 0.40252E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3875
 11.5686  5.8869  2.0888  2.0888  2.4817  2.4817  2.0990  2.0990  1.3942  1.3942
  1.5681  1.5681  0.9753  0.9753  1.4553  1.0284  1.0284  1.2445  0.0344  0.0020
  0.0020  0.4066  0.4066  0.7856  0.7856  0.8572  0.8572  0.8456  0.8456  0.2046
  0.6432  0.6432  0.7319  0.7319  0.4365  0.5789  0.5789  0.5652  0.5652  0.5639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.45518483
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.94019668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86750207
  PAW double counting   =     10749.37673107   -10773.98080394
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.66241276
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77431932 eV

  energy without entropy =     -232.77431932  energy(sigma->0) =     -232.77431932


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




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


    POTLOK:  cpu time      0.2992: real time      0.3011
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time      5.2247: real time      5.2710
 BZINTS: Fermi energy:   -5.579913;  120.000000 electrons
         Band energy:-0.156262E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.4275: real time      0.4314
    MIXING:  cpu time      0.0225: real time      0.0227
    --------------------------------------------
      LOOP:  cpu time      5.9830: real time      6.0352

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.5975128E-02  (-0.7455927E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4142226 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882311     -2.965085 electrons x Angstroem
 Tr[quadrupol]     -2571.547602

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.309619 eV
 added-field ion interaction         24.572377 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56541E-01    rms(broyden)= 0.56540E-01
  rms(prec ) = 0.58881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3673
 11.6323  5.8564  2.2114  2.2114  2.5086  2.5086  2.0811  2.0811  1.3579  1.3579
  1.0140  1.0140  1.5144  1.5144  1.5258  0.9403  0.9403  1.1783  0.8150  0.8150
  0.8853  0.8853  0.0012  0.0024  0.0538  0.1494  0.2781  0.2781  0.8326  0.8326
  0.6727  0.6727  0.7861  0.7861  0.4626  0.4626  0.5983  0.5983  0.5273  0.6083
  0.6083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.46361878
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.98527074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86738525
  PAW double counting   =     10749.36178957   -10773.96574665
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.61979649
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76834419 eV

  energy without entropy =     -232.76834419  energy(sigma->0) =     -232.76834419


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




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


    POTLOK:  cpu time      0.2989: real time      0.3010
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      5.5011: real time      5.5503
 BZINTS: Fermi energy:   -5.579791;  120.000000 electrons
         Band energy:-0.156259E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0042
    CHARGE:  cpu time      0.4386: real time      0.4424
    MIXING:  cpu time      0.0230: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time      6.2686: real time      6.3240

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1634882E-03  (-0.3601886E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4188944 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882494     -2.965699 electrons x Angstroem
 Tr[quadrupol]     -2571.552666

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.309748 eV
 added-field ion interaction         24.577465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11087E+00    rms(broyden)= 0.11087E+00
  rms(prec ) = 0.11385E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3807
 11.6923  6.1495  2.5053  2.5053  2.0580  2.0580  2.1832  2.1832  1.9505  1.9505
  1.1547  1.1547  1.2991  1.2991  0.9663  0.9663  1.2316  0.9357  0.9357  0.3869
  0.3869  1.0244  1.0244  0.0378  0.0014  0.0026  0.8398  0.8398  0.6458  0.6458
  0.1965  0.2897  0.6581  0.6581  0.7634  0.7634  0.5963  0.5963  0.6373  0.6373
  0.5899  0.5899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.46857932
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.01683421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86753333
  PAW double counting   =     10749.37235747   -10773.97630182
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.59351787
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76850768 eV

  energy without entropy =     -232.76850768  energy(sigma->0) =     -232.76850768


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




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


    POTLOK:  cpu time      0.2992: real time      0.3013
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      5.1100: real time      5.1545
 BZINTS: Fermi energy:   -5.579404;  120.000000 electrons
         Band energy:-0.156261E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      0.4340: real time      0.4383
    MIXING:  cpu time      0.0232: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time      5.8755: real time      5.9265

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.5530633E-04  (-0.4426902E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4141425 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882509     -2.965752 electrons x Angstroem
 Tr[quadrupol]     -2571.553048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.309759 eV
 added-field ion interaction         24.577906 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71715E-01    rms(broyden)= 0.71709E-01
  rms(prec ) = 0.74341E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3869
 11.6749  5.9999  2.7424  2.7424  2.0559  2.0559  2.3501  2.3501  2.0664  2.0664
  1.2208  1.2208  1.3266  1.3266  0.9784  0.9784  1.3879  0.9620  0.9620  0.7756
  0.7756  0.9467  0.9467  0.8465  0.8465  0.0018  0.0000  0.0726  0.8156  0.8156
  0.1329  0.2779  0.2779  0.4752  0.4752  0.6086  0.6086  0.6788  0.6183  0.6183
  0.5536  0.5536  0.4461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.46900861
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.99953047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86733136
  PAW double counting   =     10749.40743571   -10774.01155138
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.61082229
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76845237 eV

  energy without entropy =     -232.76845237  energy(sigma->0) =     -232.76845237


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




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


    POTLOK:  cpu time      0.3017: real time      0.3039
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      5.0927: real time      5.1367
 BZINTS: Fermi energy:   -5.580104;  120.000000 electrons
         Band energy:-0.156258E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.4323: real time      0.4364
    MIXING:  cpu time      0.0235: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time      5.8586: real time      5.9092

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3955369E-04  (-0.5144276E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4215634 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882656     -2.966245 electrons x Angstroem
 Tr[quadrupol]     -2571.557152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.309862 eV
 added-field ion interaction         24.581992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99628E-01    rms(broyden)= 0.99624E-01
  rms(prec ) = 0.10178E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4417
 12.9204  7.3936  2.8799  2.8799  2.0032  2.0032  2.3023  2.3023  2.0708  2.0708
  1.2028  1.2028  0.9318  0.9318  1.5462  1.2330  1.2330  0.9939  0.9939  0.3787
  0.3787  0.8655  0.8655  1.0699  1.0699  0.0026  0.0026  0.0323  0.8363  0.8363
  0.2000  0.5466  0.5466  0.8099  0.8099  0.2803  0.7332  0.7332  0.6102  0.6102
  0.5844  0.5844  0.4189  0.5322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.47299211
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.02984657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86756428
  PAW double counting   =     10749.38738903   -10773.99134746
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.58491941
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76849193 eV

  energy without entropy =     -232.76849193  energy(sigma->0) =     -232.76849193


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




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


    POTLOK:  cpu time      0.2991: real time      0.3012
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      5.2331: real time      5.2793
 BZINTS: Fermi energy:   -5.580771;  120.000000 electrons
         Band energy:-0.156262E+04;  BLOECHL correction:   -0.006922
       DOS:  cpu time      0.0111: real time      0.0112
    CHARGE:  cpu time      0.4437: real time      0.4480
    MIXING:  cpu time      0.0248: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time      6.0154: real time      6.0681

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.6743946E-02  (-0.2536656E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4220047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882642     -2.966197 electrons x Angstroem
 Tr[quadrupol]     -2571.556733

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.309852 eV
 added-field ion interaction         24.581588 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35601E-01    rms(broyden)= 0.35595E-01
  rms(prec ) = 0.36664E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4306
 12.1565  7.4341  2.4590  2.4590  2.4254  2.4254  1.9192  1.9192  1.7632  1.3359
  1.3359  1.4863  1.4863  0.8754  0.8754  0.4173  0.4173  1.0348  1.0348  0.9694
  0.9694  1.0175  1.0175  0.0028  0.0028  0.0403  0.0933  0.6586  0.6586  0.3768
  0.3768  0.8894  0.7564  0.7564  0.5024  0.5024  0.4636  0.5678  0.5678  0.7717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.47259844
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.99801643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86743480
  PAW double counting   =     10749.41088342   -10774.01498401
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.62282818
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77523587 eV

  energy without entropy =     -232.77523587  energy(sigma->0) =     -232.77523587


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




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


    POTLOK:  cpu time      0.2971: real time      0.2991
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      5.0657: real time      5.1105
 BZINTS: Fermi energy:   -5.580354;  120.000000 electrons
         Band energy:-0.156259E+04;  BLOECHL correction:   -0.007978
       DOS:  cpu time      0.0117: real time      0.0118
    CHARGE:  cpu time      0.4406: real time      0.4446
    MIXING:  cpu time      0.0232: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time      5.8431: real time      5.8943

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1030574E-02  (-0.2506086E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4227466 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882894     -2.967046 electrons x Angstroem
 Tr[quadrupol]     -2571.563219

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310029 eV
 added-field ion interaction         24.588626 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27576E-01    rms(broyden)= 0.27575E-01
  rms(prec ) = 0.28720E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4144
 11.8654  7.7421  3.0095  2.3941  2.3941  2.0063  2.0063  2.0290  2.0290  0.6138
  0.6138  1.2982  1.2982  1.4452  1.4452  1.0239  1.0239  1.0263  1.0263  0.7226
  0.7226  1.0586  1.0586  0.0048  0.0026  0.0797  0.0797  0.2722  0.2722  0.3648
  0.3648  0.5593  0.5593  0.7850  0.7850  0.8759  0.5342  0.5342  0.6453  0.6453
  0.7744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.47945821
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.03813165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86729749
  PAW double counting   =     10749.39511982   -10773.99913844
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.59054797
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77626645 eV

  energy without entropy =     -232.77626645  energy(sigma->0) =     -232.77626645


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




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


    POTLOK:  cpu time      0.3000: real time      0.3021
    SETDIJ:  cpu time      0.0039: real time      0.0039
     EDDAV:  cpu time      5.0027: real time      5.0454
 BZINTS: Fermi energy:   -5.579713;  120.000000 electrons
         Band energy:-0.156259E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.4371: real time      0.4414
    MIXING:  cpu time      0.0236: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time      5.7723: real time      5.8220

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.7853711E-02  (-0.1494082E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4141792 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.882915     -2.967114 electrons x Angstroem
 Tr[quadrupol]     -2571.563047

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310043 eV
 added-field ion interaction         24.589190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59477E-01    rms(broyden)= 0.59475E-01
  rms(prec ) = 0.61749E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4348
 11.8222  8.7960  3.0648  2.3544  2.3544  2.3051  1.9846  1.9846  1.8443  1.8443
  1.5364  1.5364  0.4706  0.4706  1.1302  1.1302  1.0983  1.0983  1.1517  0.6199
  0.6199  0.9352  0.9352  0.8591  0.8591  0.6630  0.6630  0.8636  0.8280  0.0036
  0.0024  0.0848  0.0848  0.6280  0.6280  0.1977  0.3527  0.3527  0.5899  0.5899
  0.4609  0.4609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.48000815
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.02737928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86710657
  PAW double counting   =     10749.39096314   -10773.99499480
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.59379260
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76841274 eV

  energy without entropy =     -232.76841274  energy(sigma->0) =     -232.76841274


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




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


    POTLOK:  cpu time      0.3025: real time      0.3045
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      4.9612: real time      5.0039
 BZINTS: Fermi energy:   -5.580483;  120.000000 electrons
         Band energy:-0.156261E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.4312: real time      0.4347
    MIXING:  cpu time      0.0240: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time      5.7278: real time      5.7764

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.4235331E-04  (-0.1894110E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4220842 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883014     -2.967448 electrons x Angstroem
 Tr[quadrupol]     -2571.565545

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310113 eV
 added-field ion interaction         24.591963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97210E-01    rms(broyden)= 0.97206E-01
  rms(prec ) = 0.99265E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4797
 12.5838  9.5340  3.6681  2.0617  2.0617  2.3255  2.3255  2.1245  2.0402  1.5401
  1.5401  1.2700  1.2700  1.5322  0.4795  0.4795  1.0231  1.0231  0.6649  0.6649
  1.2180  1.0019  1.0019  0.8931  0.8931  0.0050  0.0025  0.0846  0.0846  0.6207
  0.6207  0.3641  0.3641  0.2506  0.9366  0.8098  0.8098  0.3372  0.6918  0.6918
  0.5820  0.5820  0.5692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.48271176
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.01738176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86715402
  PAW double counting   =     10749.37597067   -10773.97993021
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.60657095
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76837038 eV

  energy without entropy =     -232.76837038  energy(sigma->0) =     -232.76837038


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




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


    POTLOK:  cpu time      0.3010: real time      0.3035
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      5.2286: real time      5.2753
 BZINTS: Fermi energy:   -5.580706;  120.000000 electrons
         Band energy:-0.156264E+04;  BLOECHL correction:   -0.006742
       DOS:  cpu time      0.0112: real time      0.0112
    CHARGE:  cpu time      0.4321: real time      0.4357
    MIXING:  cpu time      0.0242: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time      6.0005: real time      6.0535

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.6727400E-02  (-0.2710065E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4218868 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883059     -2.967598 electrons x Angstroem
 Tr[quadrupol]     -2571.566550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310144 eV
 added-field ion interaction         24.593204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34868E-01    rms(broyden)= 0.34863E-01
  rms(prec ) = 0.36028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5308
 11.8557 11.8557  3.3221  2.5576  2.5576  2.1098  2.1098  2.1597  2.1597  1.7607
  1.7607  1.5562  1.5562  1.4613  1.4613  0.5076  0.5076  0.9520  0.9520  0.6720
  0.6720  0.9864  0.9864  0.0060  0.0020  0.0662  0.0662  0.1606  0.9273  0.9273
  0.7619  0.7619  0.9611  0.3837  0.3837  0.6547  0.6547  0.3836  0.5468  0.5468
  0.7606  0.7606  0.5298  0.6306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.48392127
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.99451322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86716788
  PAW double counting   =     10749.40662060   -10774.01069694
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.63727347
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77509778 eV

  energy without entropy =     -232.77509778  energy(sigma->0) =     -232.77509778


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




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


    POTLOK:  cpu time      0.2998: real time      0.3022
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      5.1082: real time      5.1528
 BZINTS: Fermi energy:   -5.580282;  120.000000 electrons
         Band energy:-0.156261E+04;  BLOECHL correction:   -0.007734
       DOS:  cpu time      0.0120: real time      0.0121
    CHARGE:  cpu time      0.4410: real time      0.4447
    MIXING:  cpu time      0.0240: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time      5.8888: real time      5.9397

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.9695476E-03  (-0.1092199E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4210795 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883328     -2.968503 electrons x Angstroem
 Tr[quadrupol]     -2571.573452

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310334 eV
 added-field ion interaction         24.600706 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29203E-01    rms(broyden)= 0.29203E-01
  rms(prec ) = 0.30131E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5361
 12.5745 10.9553  2.8403  2.1821  2.1821  2.3963  1.9415  1.9415  2.0964  2.0964
  1.7134  1.5690  1.5690  0.8318  0.8318  0.9604  0.9604  0.7373  0.7373  1.0679
  1.0679  0.1277  0.9052  0.9052  0.3452  0.3452  0.0022  0.0037  0.0549  0.1463
  0.2714  0.2714  0.6507  0.6507  0.4270  0.4270  0.6895  0.6895  0.6383  0.6383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49123414
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.02943315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86698181
  PAW double counting   =     10749.38682905   -10773.99083022
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.61052504
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77606733 eV

  energy without entropy =     -232.77606733  energy(sigma->0) =     -232.77606733


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




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


    POTLOK:  cpu time      0.2977: real time      0.3002
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time      4.7728: real time      4.8141
 BZINTS: Fermi energy:   -5.580261;  120.000000 electrons
         Band energy:-0.156261E+04;  BLOECHL correction:   -0.007988
       DOS:  cpu time      0.0116: real time      0.0116
    CHARGE:  cpu time      0.4388: real time      0.4428
    MIXING:  cpu time      0.0226: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time      5.5467: real time      5.5949

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.2492587E-03  (-0.1621335E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4205703 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883371     -2.968647 electrons x Angstroem
 Tr[quadrupol]     -2571.574319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310364 eV
 added-field ion interaction         24.601899 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26861E-01    rms(broyden)= 0.26861E-01
  rms(prec ) = 0.27666E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5379
 12.5141 11.3244  3.0816  2.2110  2.2110  2.3223  1.8787  1.8787  0.9105  2.0310
  2.0310  1.7433  1.6927  1.6927  0.9753  0.9753  1.1470  1.1470  0.9462  0.9462
  0.5877  0.5877  0.1131  0.1131  0.8907  0.8907  0.0018  0.0026  0.0567  0.1474
  0.1474  0.6940  0.6940  0.6952  0.6952  0.6273  0.6273  0.4903  0.4903  0.3413
  0.5010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49239723
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.02663716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86690934
  PAW double counting   =     10749.37727294   -10773.98123849
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.61469653
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77631659 eV

  energy without entropy =     -232.77631659  energy(sigma->0) =     -232.77631659


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




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


    POTLOK:  cpu time      0.2980: real time      0.3002
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time      4.5989: real time      4.6390
 BZINTS: Fermi energy:   -5.580162;  120.000000 electrons
         Band energy:-0.156262E+04;  BLOECHL correction:   -0.008093
       DOS:  cpu time      0.0115: real time      0.0116
    CHARGE:  cpu time      0.4408: real time      0.4448
    MIXING:  cpu time      0.0230: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time      5.3763: real time      5.4229

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1143130E-03  (-0.3892822E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4204068 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883363     -2.968619 electrons x Angstroem
 Tr[quadrupol]     -2571.573927

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310358 eV
 added-field ion interaction         24.601665 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25696E-01    rms(broyden)= 0.25696E-01
  rms(prec ) = 0.26332E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5128
 12.4579 11.3253  2.9505  2.2058  2.2058  2.0399  2.0399  2.2475  1.9973  1.9973
  0.8892  1.7396  1.6627  1.6627  0.9682  0.9682  1.1521  1.1521  0.2983  0.2983
  0.9292  0.9292  0.6789  0.6789  0.0411  0.0411  0.0014  0.0036  0.1506  0.1506
  0.8826  0.8826  0.5781  0.5781  0.6629  0.6629  0.3384  0.6979  0.6979  0.6159
  0.6159  0.4620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49216828
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.02152861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86689132
  PAW double counting   =     10749.37469563   -10773.97865515
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.61967847
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77643090 eV

  energy without entropy =     -232.77643090  energy(sigma->0) =     -232.77643090


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




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


    POTLOK:  cpu time      0.2979: real time      0.3001
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      4.9723: real time      5.0157
 BZINTS: Fermi energy:   -5.580105;  120.000000 electrons
         Band energy:-0.156262E+04;  BLOECHL correction:   -0.005287
       DOS:  cpu time      0.0115: real time      0.0115
    CHARGE:  cpu time      0.4377: real time      0.4424
    MIXING:  cpu time      0.0234: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time      5.7475: real time      5.7981

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.2790444E-02  (-0.6152535E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4158356 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883353     -2.968586 electrons x Angstroem
 Tr[quadrupol]     -2571.573665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310351 eV
 added-field ion interaction         24.601388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49598E-01    rms(broyden)= 0.49598E-01
  rms(prec ) = 0.51048E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5247
 13.4254 11.8547  2.9237  2.1455  2.1455  1.0201  2.0736  2.0736  2.1626  2.0134
  2.0134  1.7728  1.7090  1.7090  0.8907  0.8907  0.9605  0.9605  0.2345  0.2345
  0.8461  0.8461  0.6721  0.6721  0.0381  0.0381  0.0009  0.0024  0.0965  0.8990
  0.8990  0.9060  0.9060  0.5835  0.5835  0.6464  0.6464  0.6923  0.6923  0.2897
  0.4610  0.4610  0.4707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49189891
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.02248004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86693014
  PAW double counting   =     10749.37711855   -10773.98108952
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.61569459
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77364046 eV

  energy without entropy =     -232.77364046  energy(sigma->0) =     -232.77364046


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




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


    POTLOK:  cpu time      0.2998: real time      0.3023
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      4.5825: real time      4.6222
 BZINTS: Fermi energy:   -5.580031;  120.000000 electrons
         Band energy:-0.156262E+04;  BLOECHL correction:   -0.008908
       DOS:  cpu time      0.0116: real time      0.0116
    CHARGE:  cpu time      0.4376: real time      0.4416
    MIXING:  cpu time      0.0243: real time      0.0245
    --------------------------------------------
      LOOP:  cpu time      5.3577: real time      5.4042

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.3611419E-02  (-0.2899959E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4224286 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883338     -2.968538 electrons x Angstroem
 Tr[quadrupol]     -2571.573467

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310341 eV
 added-field ion interaction         24.600992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91986E-01    rms(broyden)= 0.91982E-01
  rms(prec ) = 0.93883E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5219
 13.4284 11.8572  1.6016  2.9318  2.1640  2.1640  1.8912  1.8912  2.1351  2.0228
  2.0228  1.8310  1.8310  1.8040  0.9162  0.9162  0.1849  0.9784  0.9784  0.3873
  0.3873  0.9695  0.9695  0.9717  0.9717  0.0416  0.0416  0.0011  0.0010  0.6134
  0.6134  0.7949  0.7949  0.7538  0.7538  0.5898  0.5898  0.2076  0.3642  0.3642
  0.6822  0.6822  0.4346  0.4346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49151302
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.02501242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86694914
  PAW double counting   =     10749.37652640   -10773.98049276
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.61641134
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77725188 eV

  energy without entropy =     -232.77725188  energy(sigma->0) =     -232.77725188


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




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


    POTLOK:  cpu time      0.3034: real time      0.3055
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      5.2277: real time      5.2736
 BZINTS: Fermi energy:   -5.579810;  120.000000 electrons
         Band energy:-0.156257E+04;  BLOECHL correction:   -0.005309
       DOS:  cpu time      0.0112: real time      0.0112
    CHARGE:  cpu time      0.4433: real time      0.4472
    MIXING:  cpu time      0.0239: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time      6.0122: real time      6.0646

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.3559166E-02  (-0.3646185E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4158249 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883267     -2.968300 electrons x Angstroem
 Tr[quadrupol]     -2571.573016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310291 eV
 added-field ion interaction         24.599017 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50804E-01    rms(broyden)= 0.50798E-01
  rms(prec ) = 0.52167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4615
 11.1965 11.1965  1.9533  1.9533  1.9377  1.9377  2.3389  2.3389  0.6803  1.7742
  1.7742  1.8228  1.8228  0.9233  0.9233  0.4672  0.4672  0.1250  1.0569  1.0569
  0.0065  0.0065  0.0012  0.0521  0.7760  0.7760  1.0164  0.9611  0.9611  0.4688
  0.4688  0.7282  0.7282  0.3907  0.3907  0.5291  0.5291  0.6262  0.6262  0.6701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.48958796
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.06324283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86701600
  PAW double counting   =     10749.39473308   -10773.99883013
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.57263289
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77369271 eV

  energy without entropy =     -232.77369271  energy(sigma->0) =     -232.77369271


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




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


    POTLOK:  cpu time      0.2996: real time      0.3018
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.4828: real time      5.5322
 BZINTS: Fermi energy:   -5.580007;  120.000000 electrons
         Band energy:-0.156256E+04;  BLOECHL correction:   -0.006260
       DOS:  cpu time      0.0115: real time      0.0115
    CHARGE:  cpu time      0.4387: real time      0.4422
    MIXING:  cpu time      0.0236: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time      6.2586: real time      6.3140

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.9554378E-03  (-0.3458269E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4217500 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883230     -2.968174 electrons x Angstroem
 Tr[quadrupol]     -2571.573006

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310265 eV
 added-field ion interaction         24.597980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35045E-01    rms(broyden)= 0.35045E-01
  rms(prec ) = 0.36210E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4519
 11.5008 11.0129  2.0626  2.0626  2.0281  2.0281  2.2672  2.2672  1.8114  1.8114
  1.6772  1.6772  0.7523  0.7523  1.3635  0.9386  0.9386  1.0552  1.0552  0.1925
  0.1925  0.3323  0.3323  0.7437  0.7437  0.9701  0.8144  0.8144  0.8631  0.7531
  0.6363  0.6363  0.2719  0.5422  0.5422  0.4874  0.4874  0.0390  0.0637  0.0036
  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.48857633
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.07484001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86712740
  PAW double counting   =     10749.39492829   -10773.99902853
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.56108772
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77464815 eV

  energy without entropy =     -232.77464815  energy(sigma->0) =     -232.77464815


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




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


    POTLOK:  cpu time      0.3015: real time      0.3035
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      4.4469: real time      4.4858
 BZINTS: Fermi energy:   -5.579737;  120.000000 electrons
         Band energy:-0.156255E+04;  BLOECHL correction:   -0.005855
       DOS:  cpu time      0.0111: real time      0.0111
    CHARGE:  cpu time      0.4405: real time      0.4440
    MIXING:  cpu time      0.0228: real time      0.0230
    --------------------------------------------
      LOOP:  cpu time      5.2253: real time      5.2701

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.4187450E-03  (-0.3882312E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4160028 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883378     -2.968669 electrons x Angstroem
 Tr[quadrupol]     -2571.576405

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310368 eV
 added-field ion interaction         24.602082 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49824E-01    rms(broyden)= 0.49824E-01
  rms(prec ) = 0.51125E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4816
 11.4988 11.0222  1.7778  1.7778  2.5440  2.0904  2.0904  2.0808  2.0808  2.0459
  1.8246  1.8246  1.6986  1.6986  1.3637  1.1235  1.1235  0.2989  0.2989  0.5716
  0.5716  0.0878  0.7677  0.7677  0.9776  0.8597  0.8597  0.0050  0.0001  0.0255
  0.4857  0.4857  0.6283  0.6283  0.8626  0.7772  0.1940  0.5936  0.5936  0.3119
  0.3970  0.5102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49257558
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.08548145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86713456
  PAW double counting   =     10749.38469033   -10773.98875496
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.55406956
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77422940 eV

  energy without entropy =     -232.77422940  energy(sigma->0) =     -232.77422940


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




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


    POTLOK:  cpu time      0.2989: real time      0.3011
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      4.6297: real time      4.6695
 BZINTS: Fermi energy:   -5.579843;  120.000000 electrons
         Band energy:-0.156255E+04;  BLOECHL correction:   -0.006499
       DOS:  cpu time      0.0095: real time      0.0095
    CHARGE:  cpu time      0.4329: real time      0.4366
    MIXING:  cpu time      0.0240: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time      5.3992: real time      5.4452

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.6327485E-03  (-0.1132737E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4216074 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883316     -2.968462 electrons x Angstroem
 Tr[quadrupol]     -2571.575039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310325 eV
 added-field ion interaction         24.600359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33868E-01    rms(broyden)= 0.33868E-01
  rms(prec ) = 0.35053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4920
 11.5573 10.9755  2.5941  2.5941  2.6983  2.1047  2.1047  1.5593  1.5593  0.7094
  2.0765  1.9049  1.9049  1.6621  1.6621  1.1341  1.1341  0.5669  0.5669  0.7094
  0.7094  1.2204  0.0807  0.0048  0.0048  0.0035  0.0357  0.7653  0.7653  0.8998
  0.8998  1.0017  0.3750  0.3750  0.6318  0.6318  0.7687  0.7687  0.3591  0.3591
  0.5463  0.5463  0.6237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49089553
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.08577240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86720568
  PAW double counting   =     10749.38392812   -10773.98799977
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.55279539
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77486215 eV

  energy without entropy =     -232.77486215  energy(sigma->0) =     -232.77486215


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




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


    POTLOK:  cpu time      0.3039: real time      0.3059
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      4.6620: real time      4.7099
 BZINTS: Fermi energy:   -5.579688;  120.000000 electrons
         Band energy:-0.156255E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0059: real time      0.0060
    CHARGE:  cpu time      0.4317: real time      0.4356
    MIXING:  cpu time      0.0251: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time      5.4300: real time      5.4842

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.6466325E-02  (-0.2738523E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4141485 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883416     -2.968798 electrons x Angstroem
 Tr[quadrupol]     -2571.577040

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310395 eV
 added-field ion interaction         24.603144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56366E-01    rms(broyden)= 0.56366E-01
  rms(prec ) = 0.58727E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4626
 11.5206 10.9436  2.5576  2.5576  2.6700  2.1375  2.1375  1.5203  1.5203  2.0760
  1.8964  1.8964  0.5629  0.5629  1.6693  1.6693  1.1341  1.1341  0.5121  0.5121
  1.2205  0.0819  0.6994  0.6994  1.0065  0.9439  0.9439  0.7623  0.7623  0.0093
  0.0065  0.0009  0.0517  0.6283  0.6283  0.4457  0.4457  0.3582  0.3582  0.7138
  0.7138  0.5051  0.5051  0.6743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49360997
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.08601837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86717678
  PAW double counting   =     10749.38092606   -10773.98497128
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.54879508
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76839583 eV

  energy without entropy =     -232.76839583  energy(sigma->0) =     -232.76839583


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




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


    POTLOK:  cpu time      0.3006: real time      0.3027
    SETDIJ:  cpu time      0.0031: real time      0.0031
     EDDAV:  cpu time      5.7900: real time      5.8478
 BZINTS: Fermi energy:   -5.579954;  120.000000 electrons
         Band energy:-0.156257E+04;  BLOECHL correction:   -0.007210
       DOS:  cpu time      0.0114: real time      0.0114
    CHARGE:  cpu time      0.4338: real time      0.4379
    MIXING:  cpu time      0.0255: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time      6.5644: real time      6.6287

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.7152932E-02  (-0.5806812E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4211943 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883444     -2.968894 electrons x Angstroem
 Tr[quadrupol]     -2571.577565

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310415 eV
 added-field ion interaction         24.603940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30619E-01    rms(broyden)= 0.30619E-01
  rms(prec ) = 0.31489E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4661
 11.1883  7.8211  3.5929  2.6013  2.6013  1.4120  1.4120  2.0712  1.8288  1.8288
  1.9027  1.7004  1.4469  1.4469  1.1330  1.1330  1.3519  1.3519  0.9191  0.9191
  0.9838  0.7797  0.7797  0.3603  0.3603  0.7411  0.7411  0.7242  0.7242  0.6015
  0.6015  0.4680  0.4680  0.1801  0.1801  0.2198  0.0541  0.0008  0.0008  0.0104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49438637
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.07612436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86725672
  PAW double counting   =     10749.38652337   -10773.99056277
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.56670417
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77554876 eV

  energy without entropy =     -232.77554876  energy(sigma->0) =     -232.77554876


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




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


    POTLOK:  cpu time      0.2986: real time      0.3005
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time      4.8182: real time      4.8597
 BZINTS: Fermi energy:   -5.579982;  120.000000 electrons
         Band energy:-0.156258E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      0.4301: real time      0.4337
    MIXING:  cpu time      0.0233: real time      0.0235
    --------------------------------------------
      LOOP:  cpu time      5.5800: real time      5.6272

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.7161775E-02  (-0.1642930E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4141375 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883462     -2.968955 electrons x Angstroem
 Tr[quadrupol]     -2571.577333

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310428 eV
 added-field ion interaction         24.604446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56014E-01    rms(broyden)= 0.56014E-01
  rms(prec ) = 0.58413E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5031
 11.6279  7.7900  3.9016  1.8929  1.8929  2.5306  2.5306  1.7091  1.7091  2.0353
  1.9715  1.9715  1.1131  1.1131  1.4361  1.4361  1.4647  1.2562  1.2562  1.0580
  0.9250  0.9250  0.7624  0.7624  0.0456  0.0129  0.0065  0.0065  0.0007  0.4051
  0.4051  0.3062  0.3062  0.6247  0.6247  0.3694  0.7590  0.7590  0.6988  0.6988
  0.5247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49487906
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.05895549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86720025
  PAW double counting   =     10749.38948840   -10773.99350984
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.57716546
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.76838699 eV

  energy without entropy =     -232.76838699  energy(sigma->0) =     -232.76838699


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




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


    POTLOK:  cpu time      0.2972: real time      0.3001
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      4.7442: real time      4.7925
 BZINTS: Fermi energy:   -5.580131;  120.000000 electrons
         Band energy:-0.156260E+04;  BLOECHL correction:   -0.007537
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      0.4394: real time      0.4431
    MIXING:  cpu time      0.0234: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time      5.5193: real time      5.5743

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.7494211E-02  (-0.3446171E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4208556 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883502     -2.969089 electrons x Angstroem
 Tr[quadrupol]     -2571.578082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310456 eV
 added-field ion interaction         24.605561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28472E-01    rms(broyden)= 0.28471E-01
  rms(prec ) = 0.29262E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5166
 11.7981  7.9093  4.0188  1.9227  1.9227  2.6969  2.6969  2.1633  2.0085  1.7264
  1.7264  1.6632  1.6632  1.2789  1.2789  1.4821  1.4821  1.1542  1.1542  0.4984
  0.4984  1.0456  0.9488  0.9488  0.8245  0.8245  0.6756  0.6756  0.0607  0.0607
  0.0235  0.0001  0.0016  0.2444  0.2444  0.4266  0.4266  0.7840  0.7840  0.7008
  0.7008  0.5508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49596624
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.04797885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86719221
  PAW double counting   =     10749.39191927   -10773.99593550
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.59672066
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77588120 eV

  energy without entropy =     -232.77588120  energy(sigma->0) =     -232.77588120


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




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


    POTLOK:  cpu time      0.2996: real time      0.3018
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      4.7472: real time      4.7914
 BZINTS: Fermi energy:   -5.580148;  120.000000 electrons
         Band energy:-0.156260E+04;  BLOECHL correction:   -0.006097
       DOS:  cpu time      0.0112: real time      0.0113
    CHARGE:  cpu time      0.4442: real time      0.4481
    MIXING:  cpu time      0.0242: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time      5.5289: real time      5.5796

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.1415278E-02  (-0.3340480E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4160606 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883532     -2.969189 electrons x Angstroem
 Tr[quadrupol]     -2571.578627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310477 eV
 added-field ion interaction         24.606389 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48639E-01    rms(broyden)= 0.48639E-01
  rms(prec ) = 0.50043E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5233
 11.7873  8.3038  4.4412  1.8234  1.8234  2.6775  2.6775  1.8902  1.8902  2.1695
  2.1695  1.7386  1.7386  1.5145  1.5145  1.1234  1.1234  1.3497  0.5457  0.5457
  0.0345  0.0345  0.0350  0.0014  0.0000  1.0778  1.0778  0.7345  0.7345  0.9077
  0.9077  0.3593  0.3593  0.3490  0.3490  0.4795  0.4795  0.7916  0.7916  0.7060
  0.7804  0.7804  0.8851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49677359
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.04329964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86708453
  PAW double counting   =     10749.39118099   -10773.99519072
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.60069075
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77446592 eV

  energy without entropy =     -232.77446592  energy(sigma->0) =     -232.77446592


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




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


    POTLOK:  cpu time      0.3007: real time      0.3030
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      4.5396: real time      4.5862
 BZINTS: Fermi energy:   -5.580143;  120.000000 electrons
         Band energy:-0.156260E+04;  BLOECHL correction:   -0.005260
       DOS:  cpu time      0.0109: real time      0.0110
    CHARGE:  cpu time      0.4403: real time      0.4441
    MIXING:  cpu time      0.0234: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time      5.3167: real time      5.3696

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.8332933E-03  (-0.1177369E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4157870 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883501     -2.969085 electrons x Angstroem
 Tr[quadrupol]     -2571.577859

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310455 eV
 added-field ion interaction         24.605522 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49671E-01    rms(broyden)= 0.49671E-01
  rms(prec ) = 0.51180E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5167
 12.4971  8.1275  4.4492  2.6819  2.6819  1.7315  1.7315  1.8839  1.8839  2.1736
  2.1736  1.7446  1.7446  1.4538  1.4538  1.2897  1.2897  0.9845  0.9845  1.2939
  1.2939  0.0189  0.0189  0.0315  0.0020  0.0001  0.6932  0.6932  0.3900  0.3900
  0.3821  0.3821  0.3697  0.3974  0.3974  0.7286  0.7286  0.9455  0.9455  0.7924
  0.7924  0.6826  0.6826  0.7238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49592870
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.03780304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86706683
  PAW double counting   =     10749.39503038   -10773.99905713
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.60447446
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77363262 eV

  energy without entropy =     -232.77363262  energy(sigma->0) =     -232.77363262


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




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


    POTLOK:  cpu time      0.2981: real time      0.3003
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time      4.6742: real time      4.7161
 BZINTS: Fermi energy:   -5.580402;  120.000000 electrons
         Band energy:-0.156261E+04;  BLOECHL correction:   -0.006990
       DOS:  cpu time      0.0114: real time      0.0115
    CHARGE:  cpu time      0.4346: real time      0.4381
    MIXING:  cpu time      0.0246: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time      5.4471: real time      5.4950

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.1722817E-02  (-0.2791749E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4216372 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883452     -2.968921 electrons x Angstroem
 Tr[quadrupol]     -2571.576850

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310421 eV
 added-field ion interaction         24.604170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33201E-01    rms(broyden)= 0.33201E-01
  rms(prec ) = 0.34465E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5274
 12.4500  8.2453  3.8927  2.6276  2.6276  1.3415  1.3415  2.1707  1.8580  1.8580
  1.6882  1.6882  1.7065  1.7065  1.4568  1.4568  1.2483  0.9604  0.9604  0.7675
  0.7675  0.1913  0.1913  0.0549  0.0182  0.0042  0.0000  0.1136  0.3600  0.3600
  0.8083  0.8083  0.9455  0.7166  0.7166  0.3990  0.5335  0.6867  0.6867  0.6810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49461021
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.02899244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86701876
  PAW double counting   =     10749.40064750   -10774.00469567
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.61361989
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77535544 eV

  energy without entropy =     -232.77535544  energy(sigma->0) =     -232.77535544


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




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


    POTLOK:  cpu time      0.3006: real time      0.3026
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      4.4072: real time      4.4452
 BZINTS: Fermi energy:   -5.580465;  120.000000 electrons
         Band energy:-0.156261E+04;  BLOECHL correction:   -0.007447
       DOS:  cpu time      0.0114: real time      0.0115
    CHARGE:  cpu time      0.4432: real time      0.4474
    MIXING:  cpu time      0.0234: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time      5.1884: real time      5.2328

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4514561E-03  (-0.2636955E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4216721 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883563     -2.969294 electrons x Angstroem
 Tr[quadrupol]     -2571.579662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310499 eV
 added-field ion interaction         24.607260 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32565E-01    rms(broyden)= 0.32565E-01
  rms(prec ) = 0.33823E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5203
 12.6720  8.7014  3.8825  2.5790  2.5790  2.2841  1.8636  1.8636  1.9257  1.5481
  1.5481  1.7417  1.7417  1.5168  1.2882  1.2882  0.8186  0.8186  1.2550  0.2365
  0.2365  0.6372  0.6372  0.8124  0.8124  0.2008  0.2008  0.0157  0.0004  0.0026
  0.1206  0.9829  0.2611  0.7219  0.7219  0.6895  0.6895  0.5282  0.5282  0.6906
  0.6906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49762251
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.03867866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86693853
  PAW double counting   =     10749.39520440   -10773.99923829
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.60733148
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77580690 eV

  energy without entropy =     -232.77580690  energy(sigma->0) =     -232.77580690


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




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


    POTLOK:  cpu time      0.2996: real time      0.3017
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time      4.5871: real time      4.6327
 BZINTS: Fermi energy:   -5.580522;  120.000000 electrons
         Band energy:-0.156261E+04;  BLOECHL correction:   -0.007481
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      0.4372: real time      0.4417
    MIXING:  cpu time      0.0231: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time      5.3634: real time      5.4161

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.4346047E-04  (-0.6522947E-07)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4217163 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883646     -2.969573 electrons x Angstroem
 Tr[quadrupol]     -2571.581480

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310557 eV
 added-field ion interaction         24.609572 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32761E-01    rms(broyden)= 0.32761E-01
  rms(prec ) = 0.34069E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5538
 12.7182  8.9798  3.8846  2.9245  2.6543  2.6543  1.6694  1.6694  1.8975  1.8975
  1.9973  1.9973  1.9558  1.3967  1.3967  0.7785  0.7785  0.3297  1.1696  1.1696
  1.1999  0.7565  0.7565  0.7879  0.7879  0.0489  0.0039  0.0001  0.0453  0.0883
  0.1432  0.3868  0.3868  0.8364  0.8364  0.6952  0.6952  0.6633  0.6633  0.4972
  0.5307  0.5307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.49987575
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.03492173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86686639
  PAW double counting   =     10749.39203671   -10773.99606064
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.61332293
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77585036 eV

  energy without entropy =     -232.77585036  energy(sigma->0) =     -232.77585036


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




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


    POTLOK:  cpu time      0.2987: real time      0.3006
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      4.6664: real time      4.7085
 BZINTS: Fermi energy:   -5.580587;  120.000000 electrons
         Band energy:-0.156263E+04;  BLOECHL correction:   -0.007309
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      0.4390: real time      0.4427
    MIXING:  cpu time      0.0288: real time      0.0290
    --------------------------------------------
      LOOP:  cpu time      5.4470: real time      5.4950

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.1536574E-03  (-0.1138610E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4217382 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883724     -2.969833 electrons x Angstroem
 Tr[quadrupol]     -2571.582874

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310612 eV
 added-field ion interaction         24.611721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33139E-01    rms(broyden)= 0.33139E-01
  rms(prec ) = 0.34460E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5909
 13.8261  8.9714  4.3376  3.0253  3.0253  2.9992  2.0133  2.0133  2.0131  1.7315
  1.7315  1.8369  1.8369  1.3631  1.3631  1.4710  0.2774  0.8171  0.8171  1.2388
  0.1357  0.1357  0.4946  0.4946  0.8055  0.8055  0.0030  0.0013  0.0276  0.0774
  0.9588  0.9588  0.9412  0.3677  0.3677  0.5917  0.5917  0.6889  0.6889  0.7431
  0.7431  0.5378  0.5378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.50197132
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.01955479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86679955
  PAW double counting   =     10749.39179297   -10773.99581821
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.63056363
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77569670 eV

  energy without entropy =     -232.77569670  energy(sigma->0) =     -232.77569670


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




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


    POTLOK:  cpu time      0.2986: real time      0.3007
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      4.5942: real time      4.6347
 BZINTS: Fermi energy:   -5.580709;  120.000000 electrons
         Band energy:-0.156265E+04;  BLOECHL correction:   -0.007270
       DOS:  cpu time      0.0102: real time      0.0103
    CHARGE:  cpu time      0.4387: real time      0.4422
    MIXING:  cpu time      0.0243: real time      0.0245
    --------------------------------------------
      LOOP:  cpu time      5.3692: real time      5.4156

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.2134885E-04  (-0.3347775E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4217802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.883907     -2.970449 electrons x Angstroem
 Tr[quadrupol]     -2571.586973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310741 eV
 added-field ion interaction         24.616831 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33325E-01    rms(broyden)= 0.33325E-01
  rms(prec ) = 0.34582E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6427
 13.9460  9.2082  4.4772  3.2406  3.2406  2.9224  1.2541  1.2541  2.2055  2.0529
  2.0529  1.7334  1.7334  1.8380  1.8380  1.3917  1.3917  1.4288  1.3142  0.2991
  0.2991  0.0141  0.0020  0.0002  0.0700  0.0987  0.5595  0.5595  0.9093  0.9093
  0.7665  0.7665  0.9453  0.9453  0.6369  0.6369  0.8815  0.7665  0.7665  0.6859
  0.6859  0.4959  0.5265  0.5265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.50695208
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.00284179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86663939
  PAW double counting   =     10749.37984701   -10773.98386542
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.65208271
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77567535 eV

  energy without entropy =     -232.77567535  energy(sigma->0) =     -232.77567535


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




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


    POTLOK:  cpu time      0.3018: real time      0.3039
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      4.5824: real time      4.6228
 BZINTS: Fermi energy:   -5.580863;  120.000000 electrons
         Band energy:-0.156268E+04;  BLOECHL correction:   -0.007363
       DOS:  cpu time      0.0115: real time      0.0115
    CHARGE:  cpu time      0.4378: real time      0.4414
    MIXING:  cpu time      0.0246: real time      0.0251
    --------------------------------------------
      LOOP:  cpu time      5.3611: real time      5.4077

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1091191E-03  (-0.9156121E-07)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4217593 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884199     -2.971431 electrons x Angstroem
 Tr[quadrupol]     -2571.593879

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.310946 eV
 added-field ion interaction         24.624969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33022E-01    rms(broyden)= 0.33022E-01
  rms(prec ) = 0.34247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6596
 12.6998  8.6750  4.3598  3.3552  3.3552  2.7374  2.2429  2.0328  2.0328  1.6296
  1.6296  1.7501  1.7501  0.8721  0.8721  1.2114  1.2114  1.2177  1.2177  1.1450
  1.0477  1.0477  0.7806  0.7806  0.8023  0.8023  0.2085  0.2085  0.0195  0.0008
  0.0008  0.3331  0.3331  0.1743  0.4153  0.8275  0.7797  0.6624  0.6624  0.4986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.51488412
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.98414741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86636734
  PAW double counting   =     10749.36296705   -10773.96694790
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.67858377
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77578447 eV

  energy without entropy =     -232.77578447  energy(sigma->0) =     -232.77578447


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




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


    POTLOK:  cpu time      0.2989: real time      0.3014
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      4.5492: real time      4.5880
 BZINTS: Fermi energy:   -5.581217;  120.000000 electrons
         Band energy:-0.156272E+04;  BLOECHL correction:   -0.007689
       DOS:  cpu time      0.0122: real time      0.0122
    CHARGE:  cpu time      0.4394: real time      0.4437
    MIXING:  cpu time      0.0237: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time      5.3270: real time      5.3729

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.3317175E-03  (-0.3023680E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4217518 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884558     -2.972637 electrons x Angstroem
 Tr[quadrupol]     -2571.602440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.311199 eV
 added-field ion interaction         24.634964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32552E-01    rms(broyden)= 0.32552E-01
  rms(prec ) = 0.33839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6926
 12.7781  8.8422  5.6635  3.4204  3.4204  2.9207  1.9794  1.9794  2.0573  2.0573
  1.6955  1.6955  0.9956  0.9956  1.6762  1.2254  1.2254  0.2393  0.2393  1.2410
  1.2410  1.2697  0.7433  0.7433  0.7827  0.7827  0.0241  0.0009  0.0009  0.1172
  0.9944  0.9944  0.1930  0.4310  0.4310  0.9098  0.7839  0.7839  0.5472  0.5472
  0.7260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.52462656
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.95051249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86608676
  PAW double counting   =     10749.33842754   -10773.94236795
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.72205270
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77611619 eV

  energy without entropy =     -232.77611619  energy(sigma->0) =     -232.77611619


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




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


    POTLOK:  cpu time      0.2996: real time      0.3018
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      4.7464: real time      4.7882
 BZINTS: Fermi energy:   -5.581300;  120.000000 electrons
         Band energy:-0.156273E+04;  BLOECHL correction:   -0.007709
       DOS:  cpu time      0.0112: real time      0.0112
    CHARGE:  cpu time      0.4406: real time      0.4446
    MIXING:  cpu time      0.0229: real time      0.0231
    --------------------------------------------
      LOOP:  cpu time      5.5236: real time      5.5718

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2039626E-04  (-0.1210737E-07)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4217598 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884604     -2.972791 electrons x Angstroem
 Tr[quadrupol]     -2571.603570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.311231 eV
 added-field ion interaction         24.636240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32595E-01    rms(broyden)= 0.32595E-01
  rms(prec ) = 0.33891E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6787
 12.8395  9.0115  5.8877  3.4343  3.4343  2.7428  2.0883  2.0883  1.9822  1.9822
  1.7365  1.7365  1.2425  1.2425  1.6491  1.2138  1.2138  1.3118  1.2532  1.2532
  0.2903  0.2903  1.0441  1.0441  0.7443  0.7443  0.8139  0.8139  0.0475  0.0291
  0.0013  0.0009  0.1377  0.3718  0.3718  0.8335  0.7249  0.7249  0.4755  0.4755
  0.5901  0.5901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.52587065
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.94142737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86606638
  PAW double counting   =     10749.33920233   -10773.94313690
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.73238776
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77613659 eV

  energy without entropy =     -232.77613659  energy(sigma->0) =     -232.77613659


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




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


    POTLOK:  cpu time      0.2974: real time      0.2995
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      4.8743: real time      4.9285
 BZINTS: Fermi energy:   -5.581296;  120.000000 electrons
         Band energy:-0.156273E+04;  BLOECHL correction:   -0.007705
       DOS:  cpu time      0.0113: real time      0.0114
    CHARGE:  cpu time      0.4431: real time      0.4470
    MIXING:  cpu time      0.0238: real time      0.0240
    --------------------------------------------
      LOOP:  cpu time      5.6542: real time      5.7148

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.3520065E-05  (-0.2299561E-08)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4217618 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884604     -2.972791 electrons x Angstroem
 Tr[quadrupol]     -2571.603548

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.311231 eV
 added-field ion interaction         24.636241 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32607E-01    rms(broyden)= 0.32607E-01
  rms(prec ) = 0.33902E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6610
 12.8368  9.3267  5.7313  3.3930  3.3930  2.9845  1.2538  1.2538  2.1869  1.9572
  1.9572  2.0082  1.6309  1.6309  1.5432  1.2511  1.2511  1.3792  1.3792  1.2318
  1.2318  0.3721  0.3721  0.8566  0.8566  0.6562  0.6562  0.1797  0.1797  0.0210
  0.0010  0.0010  0.0884  0.1893  0.8411  0.8411  0.4971  0.4971  0.8016  0.8016
  0.5541  0.6142  0.7350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.52587170
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.94185877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86606209
  PAW double counting   =     10749.33933368   -10773.94326701
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.73195085
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77613306 eV

  energy without entropy =     -232.77613306  energy(sigma->0) =     -232.77613306


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




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


    POTLOK:  cpu time      0.2985: real time      0.3005
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time      4.3681: real time      4.4057
 BZINTS: Fermi energy:   -5.581293;  120.000000 electrons
         Band energy:-0.156273E+04;  BLOECHL correction:   -0.007705
       DOS:  cpu time      0.0122: real time      0.0123
    --------------------------------------------
      LOOP:  cpu time      4.6825: real time      4.7222

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.2926099E-06  (-0.6537032E-09)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4217618 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.884604     -2.972790 electrons x Angstroem
 Tr[quadrupol]     -2571.603539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.311231 eV
 added-field ion interaction         24.636233 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.52586423
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.94219099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86606176
  PAW double counting   =     10749.33958059   -10773.94351348
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1562.73161098
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.77613277 eV

  energy without entropy =     -232.77613277  energy(sigma->0) =     -232.77613277


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -62.3261       2 -61.0641       3 -57.5450       4 -58.2237       5 -58.7918
       6 -59.5474       7 -63.2286       8 -63.9985       9 -61.8265      10 -63.5592
      11 -57.3526      12 -57.2361      13 -43.6026      14 -46.5598      15 -45.8710
      16 -42.2271      17 -47.0659      18 -48.0871      19 -43.0643      20 -48.4420
      21 -41.5796      22 -47.8608      23 -44.3782      24 -41.8483      25 -77.0981
      26 -75.3201      27 -71.7910      28 -75.8381      29 -77.5081      30 -73.1436
      31 -70.7805      32 -72.3667      33 -70.8796      34 -71.1057      35 -74.5509
      36 -76.7331
 
 
 
 E-fermi :  -5.5813     XC(G=0):  -1.5810     alpha+bet : -0.6494

 Fermi energy:        -5.5812932760

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6830      2.00000
      2     -26.2265      2.00000
      3     -25.8541      2.00000
      4     -24.9393      2.00000
      5     -24.4317      2.00000
      6     -23.6448      2.00000
      7     -22.2871      2.00000
      8     -21.5119      2.00000
      9     -20.9111      2.00000
     10     -20.2163      2.00000
     11     -19.9742      2.00000
     12     -19.8755      2.00000
     13     -18.6116      2.00000
     14     -18.2271      2.00000
     15     -17.9745      2.00000
     16     -17.1504      2.00000
     17     -16.6822      2.00000
     18     -15.9586      2.00000
     19     -14.9016      2.00000
     20     -14.1538      2.00000
     21     -13.6508      2.00000
     22     -12.7926      2.00000
     23     -12.7161      2.00000
     24     -12.4782      2.00000
     25     -12.4615      2.00000
     26     -12.3861      2.00000
     27     -12.2091      2.00000
     28     -12.0727      2.00000
     29     -11.9957      2.00000
     30     -11.8788      2.00000
     31     -11.7979      2.00000
     32     -11.6121      2.00000
     33     -11.4456      2.00000
     34     -10.8661      2.00000
     35     -10.6934      2.00000
     36     -10.5414      2.00000
     37     -10.3462      2.00000
     38     -10.1900      2.00000
     39     -10.0900      2.00000
     40      -9.5412      2.00000
     41      -9.4344      2.00000
     42      -9.4037      2.00000
     43      -8.2656      2.00000
     44      -8.0806      2.00000
     45      -8.0530      2.00000
     46      -7.4679      2.00000
     47      -7.3586      2.00000
     48      -7.2823      2.00000
     49      -6.9358      2.00000
     50      -6.7446      2.00000
     51      -6.6746      2.00000
     52      -6.2907      2.00000
     53      -6.0253      2.00000
     54      -5.9757      2.00000
     55      -5.7098      2.00000
     56      -5.7046      2.00000
     57      -5.6779      2.00000
     58      -5.5903      2.00000
     59      -5.5821      2.00000
     60      -5.5812      1.92270
     61      -5.5806      0.00165
     62      -5.5166      0.00000
     63      -5.0385      0.00000
     64      -4.6717      0.00000
     65      -4.5161      0.00000
     66      -4.3819      0.00000
     67      -4.2522      0.00000
     68      -4.2015      0.00000
     69      -4.1360      0.00000
     70      -3.7840      0.00000
     71      -3.7585      0.00000
     72      -3.7252      0.00000
     73      -3.6600      0.00000
     74      -3.5092      0.00000
     75      -3.4771      0.00000
     76      -3.4304      0.00000
     77      -3.4215      0.00000
     78      -3.2536      0.00000
     79      -3.0300      0.00000
     80      -2.9895      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6735      2.00000
      2     -26.2175      2.00000
      3     -25.8453      2.00000
      4     -24.9307      2.00000
      5     -24.4231      2.00000
      6     -23.6363      2.00000
      7     -22.2780      2.00000
      8     -21.5029      2.00000
      9     -20.9022      2.00000
     10     -20.2069      2.00000
     11     -19.9681      2.00000
     12     -19.8677      2.00000
     13     -18.5896      2.00000
     14     -18.2052      2.00000
     15     -17.9522      2.00000
     16     -17.1279      2.00000
     17     -16.6581      2.00000
     18     -15.9346      2.00000
     19     -14.8752      2.00000
     20     -14.1291      2.00000
     21     -13.6251      2.00000
     22     -12.7682      2.00000
     23     -12.7201      2.00000
     24     -12.6462      2.00000
     25     -12.4375      2.00000
     26     -12.3633      2.00000
     27     -12.2117      2.00000
     28     -12.1485      2.00000
     29     -12.0521      2.00000
     30     -11.8618      2.00000
     31     -11.8222      2.00000
     32     -11.7353      2.00000
     33     -11.4292      2.00000
     34     -10.8911      2.00000
     35     -10.8100      2.00000
     36     -10.5277      2.00000
     37     -10.3590      2.00000
     38     -10.3204      2.00000
     39     -10.0741      2.00000
     40      -9.5614      2.00000
     41      -9.5238      2.00000
     42      -9.4196      2.00000
     43      -8.2783      2.00000
     44      -8.2058      2.00000
     45      -8.0455      2.00000
     46      -7.4802      2.00000
     47      -7.4421      2.00000
     48      -7.3162      2.00000
     49      -6.9532      2.00000
     50      -6.8088      2.00000
     51      -6.7175      2.00000
     52      -6.3087      2.00000
     53      -6.0822      2.00000
     54      -6.0294      2.00000
     55      -5.7391      2.00000
     56      -5.7150      2.00000
     57      -5.6875      2.00000
     58      -5.6470      2.00000
     59      -5.6396      2.00000
     60      -5.5909      2.02737
     61      -5.3719     -0.00125
     62      -5.3107      0.00000
     63      -4.8774      0.00000
     64      -4.6059      0.00000
     65      -4.5041      0.00000
     66      -4.3902      0.00000
     67      -4.1015      0.00000
     68      -4.0312      0.00000
     69      -3.9637      0.00000
     70      -3.7641      0.00000
     71      -3.6917      0.00000
     72      -3.4678      0.00000
     73      -3.3400      0.00000
     74      -3.3168      0.00000
     75      -3.2324      0.00000
     76      -3.1458      0.00000
     77      -3.0879      0.00000
     78      -3.0517      0.00000
     79      -2.8888      0.00000
     80      -2.7379      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6580      2.00000
      2     -26.2027      2.00000
      3     -25.8311      2.00000
      4     -24.9166      2.00000
      5     -24.4090      2.00000
      6     -23.6224      2.00000
      7     -22.2632      2.00000
      8     -21.4881      2.00000
      9     -20.8877      2.00000
     10     -20.1916      2.00000
     11     -19.9582      2.00000
     12     -19.8552      2.00000
     13     -18.5531      2.00000
     14     -18.1690      2.00000
     15     -17.9154      2.00000
     16     -17.0907      2.00000
     17     -16.6185      2.00000
     18     -15.8948      2.00000
     19     -14.8324      2.00000
     20     -14.0883      2.00000
     21     -13.5835      2.00000
     22     -12.8812      2.00000
     23     -12.7413      2.00000
     24     -12.7256      2.00000
     25     -12.4193      2.00000
     26     -12.3827      2.00000
     27     -12.3139      2.00000
     28     -12.2187      2.00000
     29     -12.0195      2.00000
     30     -11.9381      2.00000
     31     -11.8443      2.00000
     32     -11.8372      2.00000
     33     -11.4098      2.00000
     34     -11.0133      2.00000
     35     -10.8970      2.00000
     36     -10.5107      2.00000
     37     -10.5055      2.00000
     38     -10.3884      2.00000
     39     -10.0574      2.00000
     40      -9.7061      2.00000
     41      -9.5812      2.00000
     42      -9.4109      2.00000
     43      -8.4047      2.00000
     44      -8.3021      2.00000
     45      -8.0326      2.00000
     46      -7.6266      2.00000
     47      -7.5082      2.00000
     48      -7.3084      2.00000
     49      -7.0170      2.00000
     50      -6.9613      2.00000
     51      -6.7043      2.00000
     52      -6.3405      2.00000
     53      -6.2371      2.00000
     54      -6.0322      2.00000
     55      -5.8849      2.00000
     56      -5.7528      2.00000
     57      -5.7011      2.00000
     58      -5.6502      2.00000
     59      -5.6426      2.00000
     60      -5.6333      2.00000
     61      -5.4360      0.00000
     62      -4.9756      0.00000
     63      -4.8267      0.00000
     64      -4.5743      0.00000
     65      -4.3335      0.00000
     66      -4.0003      0.00000
     67      -3.9210      0.00000
     68      -3.6964      0.00000
     69      -3.4093      0.00000
     70      -3.2379      0.00000
     71      -3.0690      0.00000
     72      -3.0307      0.00000
     73      -2.8980      0.00000
     74      -2.6620      0.00000
     75      -2.5625      0.00000
     76      -2.4815      0.00000
     77      -2.3963      0.00000
     78      -2.2878      0.00000
     79      -2.2595      0.00000
     80      -2.2495      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6830      2.00000
      2     -26.2265      2.00000
      3     -25.8541      2.00000
      4     -24.9393      2.00000
      5     -24.4317      2.00000
      6     -23.6448      2.00000
      7     -22.2871      2.00000
      8     -21.5119      2.00000
      9     -20.9111      2.00000
     10     -20.2163      2.00000
     11     -19.9742      2.00000
     12     -19.8755      2.00000
     13     -18.6116      2.00000
     14     -18.2271      2.00000
     15     -17.9745      2.00000
     16     -17.1504      2.00000
     17     -16.6823      2.00000
     18     -15.9586      2.00000
     19     -14.9016      2.00000
     20     -14.1538      2.00000
     21     -13.6508      2.00000
     22     -12.7926      2.00000
     23     -12.7161      2.00000
     24     -12.4782      2.00000
     25     -12.4615      2.00000
     26     -12.3861      2.00000
     27     -12.2091      2.00000
     28     -12.0727      2.00000
     29     -11.9957      2.00000
     30     -11.8787      2.00000
     31     -11.7979      2.00000
     32     -11.6121      2.00000
     33     -11.4456      2.00000
     34     -10.8661      2.00000
     35     -10.6934      2.00000
     36     -10.5414      2.00000
     37     -10.3462      2.00000
     38     -10.1900      2.00000
     39     -10.0900      2.00000
     40      -9.5412      2.00000
     41      -9.4344      2.00000
     42      -9.4037      2.00000
     43      -8.2655      2.00000
     44      -8.0806      2.00000
     45      -8.0530      2.00000
     46      -7.4679      2.00000
     47      -7.3586      2.00000
     48      -7.2823      2.00000
     49      -6.9358      2.00000
     50      -6.7446      2.00000
     51      -6.6746      2.00000
     52      -6.2907      2.00000
     53      -6.0253      2.00000
     54      -5.9757      2.00000
     55      -5.7098      2.00000
     56      -5.7046      2.00000
     57      -5.6779      2.00000
     58      -5.5902      2.00000
     59      -5.5881      2.00000
     60      -5.5815      1.98187
     61      -5.5813      0.15190
     62      -5.4996      0.00000
     63      -5.0761      0.00000
     64      -4.6298      0.00000
     65      -4.5270      0.00000
     66      -4.3544      0.00000
     67      -4.2522      0.00000
     68      -4.2228      0.00000
     69      -4.0831      0.00000
     70      -3.9283      0.00000
     71      -3.7840      0.00000
     72      -3.7003      0.00000
     73      -3.6762      0.00000
     74      -3.5016      0.00000
     75      -3.4513      0.00000
     76      -3.4304      0.00000
     77      -3.3084      0.00000
     78      -3.1675      0.00000
     79      -3.1451      0.00000
     80      -2.9727      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6735      2.00000
      2     -26.2175      2.00000
      3     -25.8453      2.00000
      4     -24.9307      2.00000
      5     -24.4231      2.00000
      6     -23.6363      2.00000
      7     -22.2780      2.00000
      8     -21.5029      2.00000
      9     -20.9022      2.00000
     10     -20.2069      2.00000
     11     -19.9681      2.00000
     12     -19.8677      2.00000
     13     -18.5896      2.00000
     14     -18.2052      2.00000
     15     -17.9522      2.00000
     16     -17.1279      2.00000
     17     -16.6581      2.00000
     18     -15.9346      2.00000
     19     -14.8752      2.00000
     20     -14.1291      2.00000
     21     -13.6251      2.00000
     22     -12.7682      2.00000
     23     -12.7202      2.00000
     24     -12.6462      2.00000
     25     -12.4375      2.00000
     26     -12.3633      2.00000
     27     -12.2118      2.00000
     28     -12.1485      2.00000
     29     -12.0520      2.00000
     30     -11.8618      2.00000
     31     -11.8221      2.00000
     32     -11.7352      2.00000
     33     -11.4292      2.00000
     34     -10.8911      2.00000
     35     -10.8100      2.00000
     36     -10.5277      2.00000
     37     -10.3590      2.00000
     38     -10.3204      2.00000
     39     -10.0741      2.00000
     40      -9.5614      2.00000
     41      -9.5238      2.00000
     42      -9.4196      2.00000
     43      -8.2783      2.00000
     44      -8.2058      2.00000
     45      -8.0455      2.00000
     46      -7.4802      2.00000
     47      -7.4421      2.00000
     48      -7.3162      2.00000
     49      -6.9532      2.00000
     50      -6.8088      2.00000
     51      -6.7175      2.00000
     52      -6.3087      2.00000
     53      -6.0822      2.00000
     54      -6.0294      2.00000
     55      -5.7391      2.00000
     56      -5.7150      2.00000
     57      -5.6875      2.00000
     58      -5.6470      2.00000
     59      -5.6397      2.00000
     60      -5.5909      2.01368
     61      -5.3708     -0.07564
     62      -5.3077      0.00000
     63      -4.8953      0.00000
     64      -4.6012      0.00000
     65      -4.4877      0.00000
     66      -4.3922      0.00000
     67      -4.1292      0.00000
     68      -4.0067      0.00000
     69      -3.9466      0.00000
     70      -3.7447      0.00000
     71      -3.6686      0.00000
     72      -3.5431      0.00000
     73      -3.4637      0.00000
     74      -3.2922      0.00000
     75      -3.2256      0.00000
     76      -3.1172      0.00000
     77      -3.0723      0.00000
     78      -2.9452      0.00000
     79      -2.8242      0.00000
     80      -2.7504      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6580      2.00000
      2     -26.2027      2.00000
      3     -25.8311      2.00000
      4     -24.9166      2.00000
      5     -24.4090      2.00000
      6     -23.6224      2.00000
      7     -22.2632      2.00000
      8     -21.4881      2.00000
      9     -20.8877      2.00000
     10     -20.1916      2.00000
     11     -19.9582      2.00000
     12     -19.8552      2.00000
     13     -18.5532      2.00000
     14     -18.1690      2.00000
     15     -17.9154      2.00000
     16     -17.0907      2.00000
     17     -16.6185      2.00000
     18     -15.8948      2.00000
     19     -14.8324      2.00000
     20     -14.0883      2.00000
     21     -13.5835      2.00000
     22     -12.8813      2.00000
     23     -12.7409      2.00000
     24     -12.7261      2.00000
     25     -12.4193      2.00000
     26     -12.3826      2.00000
     27     -12.3139      2.00000
     28     -12.2184      2.00000
     29     -12.0195      2.00000
     30     -11.9383      2.00000
     31     -11.8439      2.00000
     32     -11.8375      2.00000
     33     -11.4098      2.00000
     34     -11.0133      2.00000
     35     -10.8969      2.00000
     36     -10.5108      2.00000
     37     -10.5054      2.00000
     38     -10.3884      2.00000
     39     -10.0574      2.00000
     40      -9.7061      2.00000
     41      -9.5812      2.00000
     42      -9.4109      2.00000
     43      -8.4047      2.00000
     44      -8.3021      2.00000
     45      -8.0326      2.00000
     46      -7.6266      2.00000
     47      -7.5082      2.00000
     48      -7.3083      2.00000
     49      -7.0171      2.00000
     50      -6.9613      2.00000
     51      -6.7044      2.00000
     52      -6.3405      2.00000
     53      -6.2372      2.00000
     54      -6.0322      2.00000
     55      -5.8849      2.00000
     56      -5.7528      2.00000
     57      -5.7012      2.00000
     58      -5.6501      2.00000
     59      -5.6426      2.00000
     60      -5.6333      2.00000
     61      -5.4359      0.00000
     62      -4.9763      0.00000
     63      -4.8271      0.00000
     64      -4.5727      0.00000
     65      -4.3357      0.00000
     66      -3.9880      0.00000
     67      -3.9215      0.00000
     68      -3.7057      0.00000
     69      -3.4478      0.00000
     70      -3.1926      0.00000
     71      -3.0698      0.00000
     72      -3.0257      0.00000
     73      -2.8739      0.00000
     74      -2.6435      0.00000
     75      -2.5764      0.00000
     76      -2.5007      0.00000
     77      -2.4664      0.00000
     78      -2.3651      0.00000
     79      -2.2640      0.00000
     80      -2.2392      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6830      2.00000
      2     -26.2265      2.00000
      3     -25.8541      2.00000
      4     -24.9393      2.00000
      5     -24.4317      2.00000
      6     -23.6448      2.00000
      7     -22.2871      2.00000
      8     -21.5119      2.00000
      9     -20.9111      2.00000
     10     -20.2163      2.00000
     11     -19.9742      2.00000
     12     -19.8755      2.00000
     13     -18.6116      2.00000
     14     -18.2271      2.00000
     15     -17.9745      2.00000
     16     -17.1504      2.00000
     17     -16.6823      2.00000
     18     -15.9586      2.00000
     19     -14.9016      2.00000
     20     -14.1538      2.00000
     21     -13.6508      2.00000
     22     -12.7926      2.00000
     23     -12.7162      2.00000
     24     -12.4782      2.00000
     25     -12.4615      2.00000
     26     -12.3861      2.00000
     27     -12.2091      2.00000
     28     -12.0726      2.00000
     29     -11.9957      2.00000
     30     -11.8786      2.00000
     31     -11.7980      2.00000
     32     -11.6121      2.00000
     33     -11.4456      2.00000
     34     -10.8661      2.00000
     35     -10.6934      2.00000
     36     -10.5414      2.00000
     37     -10.3462      2.00000
     38     -10.1900      2.00000
     39     -10.0900      2.00000
     40      -9.5412      2.00000
     41      -9.4344      2.00000
     42      -9.4037      2.00000
     43      -8.2655      2.00000
     44      -8.0806      2.00000
     45      -8.0530      2.00000
     46      -7.4679      2.00000
     47      -7.3587      2.00000
     48      -7.2823      2.00000
     49      -6.9357      2.00000
     50      -6.7446      2.00000
     51      -6.6746      2.00000
     52      -6.2907      2.00000
     53      -6.0253      2.00000
     54      -5.9757      2.00000
     55      -5.7098      2.00000
     56      -5.7046      2.00000
     57      -5.6780      2.00000
     58      -5.5959      2.00000
     59      -5.5901      2.00000
     60      -5.5815      2.00000
     61      -5.5814      0.30192
     62      -5.4732      0.00000
     63      -5.1300      0.00000
     64      -4.5863      0.00000
     65      -4.5138      0.00000
     66      -4.3290      0.00000
     67      -4.2522      0.00000
     68      -4.2083      0.00000
     69      -4.0935      0.00000
     70      -3.9745      0.00000
     71      -3.8409      0.00000
     72      -3.7840      0.00000
     73      -3.6501      0.00000
     74      -3.4896      0.00000
     75      -3.4304      0.00000
     76      -3.3809      0.00000
     77      -3.3166      0.00000
     78      -3.1126      0.00000
     79      -3.0295      0.00000
     80      -2.9138      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6735      2.00000
      2     -26.2175      2.00000
      3     -25.8453      2.00000
      4     -24.9307      2.00000
      5     -24.4231      2.00000
      6     -23.6363      2.00000
      7     -22.2780      2.00000
      8     -21.5029      2.00000
      9     -20.9022      2.00000
     10     -20.2069      2.00000
     11     -19.9681      2.00000
     12     -19.8677      2.00000
     13     -18.5896      2.00000
     14     -18.2052      2.00000
     15     -17.9522      2.00000
     16     -17.1279      2.00000
     17     -16.6581      2.00000
     18     -15.9346      2.00000
     19     -14.8752      2.00000
     20     -14.1291      2.00000
     21     -13.6251      2.00000
     22     -12.7681      2.00000
     23     -12.7203      2.00000
     24     -12.6461      2.00000
     25     -12.4375      2.00000
     26     -12.3633      2.00000
     27     -12.2120      2.00000
     28     -12.1486      2.00000
     29     -12.0520      2.00000
     30     -11.8619      2.00000
     31     -11.8220      2.00000
     32     -11.7352      2.00000
     33     -11.4292      2.00000
     34     -10.8911      2.00000
     35     -10.8101      2.00000
     36     -10.5277      2.00000
     37     -10.3590      2.00000
     38     -10.3204      2.00000
     39     -10.0741      2.00000
     40      -9.5614      2.00000
     41      -9.5238      2.00000
     42      -9.4196      2.00000
     43      -8.2783      2.00000
     44      -8.2058      2.00000
     45      -8.0455      2.00000
     46      -7.4802      2.00000
     47      -7.4421      2.00000
     48      -7.3162      2.00000
     49      -6.9532      2.00000
     50      -6.8088      2.00000
     51      -6.7175      2.00000
     52      -6.3087      2.00000
     53      -6.0823      2.00000
     54      -6.0294      2.00000
     55      -5.7391      2.00000
     56      -5.7150      2.00000
     57      -5.6875      2.00000
     58      -5.6468      2.00000
     59      -5.6399      2.00000
     60      -5.5909      2.00000
     61      -5.3692     -0.15004
     62      -5.3024      0.00000
     63      -4.9221      0.00000
     64      -4.5948      0.00000
     65      -4.4620      0.00000
     66      -4.3959      0.00000
     67      -4.1576      0.00000
     68      -3.9915      0.00000
     69      -3.8792      0.00000
     70      -3.7656      0.00000
     71      -3.6647      0.00000
     72      -3.5737      0.00000
     73      -3.4961      0.00000
     74      -3.4337      0.00000
     75      -3.1777      0.00000
     76      -3.0906      0.00000
     77      -3.0232      0.00000
     78      -2.9482      0.00000
     79      -2.7880      0.00000
     80      -2.7180      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6580      2.00000
      2     -26.2027      2.00000
      3     -25.8311      2.00000
      4     -24.9166      2.00000
      5     -24.4090      2.00000
      6     -23.6224      2.00000
      7     -22.2632      2.00000
      8     -21.4881      2.00000
      9     -20.8877      2.00000
     10     -20.1916      2.00000
     11     -19.9582      2.00000
     12     -19.8552      2.00000
     13     -18.5532      2.00000
     14     -18.1690      2.00000
     15     -17.9154      2.00000
     16     -17.0907      2.00000
     17     -16.6185      2.00000
     18     -15.8948      2.00000
     19     -14.8324      2.00000
     20     -14.0883      2.00000
     21     -13.5835      2.00000
     22     -12.8813      2.00000
     23     -12.7402      2.00000
     24     -12.7268      2.00000
     25     -12.4193      2.00000
     26     -12.3824      2.00000
     27     -12.3140      2.00000
     28     -12.2181      2.00000
     29     -12.0195      2.00000
     30     -11.9387      2.00000
     31     -11.8432      2.00000
     32     -11.8383      2.00000
     33     -11.4098      2.00000
     34     -11.0133      2.00000
     35     -10.8968      2.00000
     36     -10.5109      2.00000
     37     -10.5054      2.00000
     38     -10.3884      2.00000
     39     -10.0574      2.00000
     40      -9.7061      2.00000
     41      -9.5811      2.00000
     42      -9.4109      2.00000
     43      -8.4047      2.00000
     44      -8.3020      2.00000
     45      -8.0326      2.00000
     46      -7.6266      2.00000
     47      -7.5082      2.00000
     48      -7.3083      2.00000
     49      -7.0172      2.00000
     50      -6.9613      2.00000
     51      -6.7044      2.00000
     52      -6.3404      2.00000
     53      -6.2372      2.00000
     54      -6.0322      2.00000
     55      -5.8848      2.00000
     56      -5.7528      2.00000
     57      -5.7012      2.00000
     58      -5.6500      2.00000
     59      -5.6425      2.00000
     60      -5.6333      2.00000
     61      -5.4357      0.00000
     62      -4.9776      0.00000
     63      -4.8279      0.00000
     64      -4.5700      0.00000
     65      -4.3393      0.00000
     66      -3.9651      0.00000
     67      -3.9232      0.00000
     68      -3.7239      0.00000
     69      -3.4897      0.00000
     70      -3.1414      0.00000
     71      -3.0681      0.00000
     72      -3.0164      0.00000
     73      -2.8046      0.00000
     74      -2.6820      0.00000
     75      -2.5820      0.00000
     76      -2.5487      0.00000
     77      -2.5002      0.00000
     78      -2.4255      0.00000
     79      -2.3135      0.00000
     80      -2.2564      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
 10.479  13.941   0.000  -0.000   0.000  -0.003   0.006   0.000
 13.941  18.546   0.000  -0.001   0.000  -0.003   0.008   0.000
  0.000   0.000  -4.556   0.010  -0.000   8.910  -0.016   0.000
 -0.000  -0.001   0.010  -4.587   0.000  -0.016   8.959  -0.000
  0.000   0.000  -0.000   0.000  -4.553   0.000  -0.000   8.905
 -0.003  -0.003   8.910  -0.016   0.000 -19.571   0.025  -0.000
  0.006   0.008  -0.016   8.959  -0.000   0.025 -19.648   0.000
  0.000   0.000   0.000  -0.000   8.905  -0.000   0.000 -19.563
 total augmentation occupancy for first ion, spin component:            1
  8.777  -3.984   0.359  -1.122   0.000   0.066  -0.209   0.000
 -3.984   1.930  -0.216   0.667   0.000  -0.040   0.127   0.000
  0.359  -0.216   1.345  -0.282   0.000   0.090  -0.047   0.000
 -1.122   0.667  -0.282   2.206   0.000  -0.047   0.235   0.000
  0.000   0.000   0.000   0.000   1.262   0.000   0.000   0.076
  0.066  -0.040   0.090  -0.047   0.000   0.007  -0.007   0.000
 -0.209   0.127  -0.047   0.235   0.000  -0.007   0.028   0.000
  0.000   0.000   0.000   0.000   0.076   0.000   0.000   0.005


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


    CHARGE:  cpu time      0.4380: real time      0.4417
    FORLOC:  cpu time      0.0660: real time      0.0665
    FORNL :  cpu time      3.4025: real time      3.4261
    STRESS:  cpu time      4.4875: real time      4.5330
    FORCOR:  cpu time      0.3367: real time      0.3395
    FORHAR:  cpu time      0.1331: real time      0.1340
    MIXING:  cpu time      0.0216: real time      0.0219
    OFIELD:  cpu time      0.0003: real time      0.0009

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.82425

 E6    (eV) :    -1.3512
 E8    (eV) :    -0.4730
 % E8        : 25.93
    FORVDW:  cpu time      0.0720: real time      0.0730

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    21.20086    21.20086    21.20086
  Ewald   61310.43330 60975.18556-61472.79447    -0.00000  -956.52598     0.00000
  Hartree 63240.09210 62722.15263-60933.87728     0.00000  -262.58755    -0.00000
  E(xc)    -468.12021  -466.51982  -452.71283    -0.00000    -4.55894     0.00000
  Local  ************************121298.15025    -0.00000  1105.26978     0.00000
  n-local  -162.52114  -170.06138  -224.16703     0.00635    17.95438     0.00210
  augment     5.67741     5.98020     6.20671    -0.00000    -0.14041    -0.00000
  Kinetic  2091.93083  2072.26807  1764.11648    -0.02436    98.30117    -0.00757
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.46246    -2.26884    -1.54802    -0.00000    -0.03975    -0.00000
  -------------------------------------------------------------------------------------
  Total       2.27818     3.24599     4.57466     0.00000    -2.32730     0.00000
  in kB       1.20702     1.71978     2.42374     0.00000    -1.23304     0.00000
  external pressure =        1.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3024.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-15.040034763 50.543386627     0.000000000  0.000000000  0.019784982

  length of vectors
     4.018630062 14.888182888 52.733638006     0.248841019  0.070078000  0.019784982


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.169E-14 0.771E+01 -.426E+03   -.427E-16 -.858E+01 0.428E+03   0.000E+00 0.894E+00 -.191E+01   -.640E-14 -.457E-01 0.288E+00
   0.404E-13 0.655E+02 -.245E+03   -.162E-14 -.663E+02 0.247E+03   0.000E+00 0.684E+00 -.185E+01   -.547E-13 0.450E-01 0.424E+00
   0.895E-15 0.844E+02 0.170E+03   -.571E-14 -.855E+02 -.167E+03   0.000E+00 0.125E+01 -.303E+01   0.284E-13 -.219E+00 0.555E+00
   0.392E-13 0.493E+02 0.284E+02   -.387E-14 -.504E+02 -.253E+02   0.000E+00 0.115E+01 -.256E+01   0.682E-13 -.169E+00 0.263E+00
   0.254E-14 0.347E+02 -.140E+02   -.571E-14 -.358E+02 0.172E+02   0.000E+00 0.921E+00 -.274E+01   0.703E-13 0.207E+00 0.427E+00
   0.227E-14 0.178E+02 -.157E+03   -.513E-14 -.187E+02 0.161E+03   0.000E+00 0.965E+00 -.267E+01   0.324E-13 -.695E-01 0.223E+00
   0.504E-13 -.194E+02 -.548E+03   0.737E-15 0.185E+02 0.551E+03   0.000E+00 0.955E+00 -.226E+01   0.139E-12 -.109E+00 0.211E+00
   -.820E-16 0.539E+02 -.656E+03   -.582E-14 -.545E+02 0.660E+03   0.000E+00 0.691E+00 -.281E+01   -.503E-13 -.907E-01 0.176E+00
   0.403E-13 0.590E+02 -.382E+03   -.489E-14 -.597E+02 0.384E+03   0.000E+00 0.667E+00 -.207E+01   0.358E-13 0.537E-01 0.333E+00
   -.483E-15 0.902E+02 -.571E+03   -.345E-14 -.914E+02 0.575E+03   0.000E+00 0.903E+00 -.269E+01   0.255E-12 0.111E+00 0.328E+00
   0.433E-13 0.360E+02 0.310E+03   0.989E-15 -.375E+02 -.306E+03   0.000E+00 0.131E+01 -.396E+01   0.164E-12 0.413E-01 0.632E+00
   0.390E-13 -.241E+01 0.202E+03   -.396E-14 0.104E+01 -.198E+03   0.000E+00 0.101E+01 -.310E+01   -.112E-12 0.197E+00 0.376E-01
   -.866E-16 0.124E+02 -.411E+02   0.610E-15 -.139E+02 0.458E+02   0.000E+00 0.169E+01 -.559E+01   0.299E-13 0.349E-01 0.105E+00
   0.610E-14 0.216E+02 -.139E+03   0.165E-14 -.230E+02 0.143E+03   0.000E+00 0.166E+01 -.555E+01   0.210E-14 0.106E-01 0.822E-01
   0.601E-14 0.198E+02 -.108E+03   0.147E-14 -.213E+02 0.113E+03   0.000E+00 0.168E+01 -.552E+01   0.313E-14 0.131E-01 0.921E-01
   0.170E-15 0.167E+02 0.656E+01   0.203E-14 -.183E+02 -.201E+01   0.000E+00 0.174E+01 -.560E+01   0.310E-14 -.393E-01 0.118E+00
   0.753E-16 -.142E+01 -.146E+03   0.108E-14 -.128E+00 0.151E+03   0.000E+00 0.170E+01 -.554E+01   -.527E-14 -.838E-02 0.607E-01
   -.952E-16 0.254E+02 -.170E+03   -.892E-15 -.268E+02 0.175E+03   0.000E+00 0.165E+01 -.563E+01   0.366E-13 0.351E-01 0.572E-01
   0.632E-14 0.683E+01 -.319E+02   0.444E-15 -.836E+01 0.365E+02   0.000E+00 0.173E+01 -.557E+01   -.187E-14 -.324E-01 0.648E-01
   0.515E-15 0.176E+02 -.184E+03   -.886E-15 -.192E+02 0.189E+03   0.000E+00 0.169E+01 -.562E+01   -.147E-14 -.219E-01 0.831E-02
   0.571E-14 0.116E+02 0.473E+02   0.295E-14 -.131E+02 -.426E+02   0.000E+00 0.173E+01 -.569E+01   0.141E-13 0.743E-02 0.185E+00
   0.636E-14 -.466E+01 -.170E+03   -.108E-15 0.315E+01 0.175E+03   0.000E+00 0.170E+01 -.557E+01   0.241E-13 -.305E-01 0.415E-01
   0.497E-15 0.551E+01 -.764E+02   0.266E-15 -.698E+01 0.811E+02   0.000E+00 0.170E+01 -.559E+01   -.404E-14 -.172E-01 0.685E-01
   0.721E-14 0.281E+01 0.152E+02   0.189E-14 -.429E+01 -.104E+02   0.000E+00 0.170E+01 -.563E+01   -.170E-13 0.463E-01 0.158E-01
   -.253E-14 0.903E+01 -.251E+03   0.606E-14 0.279E+01 0.211E+03   0.000E+00 -.117E+02 0.400E+02   0.363E-12 0.122E+00 0.480E+00
   0.705E-13 -.383E+02 0.232E+02   0.677E-14 0.502E+02 -.634E+02   0.000E+00 -.118E+02 0.402E+02   0.468E-13 0.104E+00 0.363E+00
   0.648E-13 0.303E+01 0.538E+03   0.377E-14 0.902E+01 -.580E+03   0.000E+00 -.113E+02 0.409E+02   0.210E-12 -.278E+00 0.308E+00
   -.321E-14 -.467E+02 -.301E+02   0.744E-14 0.584E+02 -.105E+02   0.000E+00 -.112E+02 0.405E+02   0.850E-13 -.885E-01 0.423E+00
   -.809E-15 -.389E+02 -.392E+03   0.628E-14 0.508E+02 0.352E+03   0.000E+00 -.114E+02 0.393E+02   -.158E-12 -.113E+00 0.345E+00
   0.353E-15 -.748E+02 0.317E+03   -.244E-15 0.873E+02 -.358E+03   0.000E+00 -.119E+02 0.413E+02   -.124E-12 -.130E+00 0.229E+00
   0.643E-13 -.106E+03 0.710E+03   -.511E-14 0.119E+03 -.752E+03   0.000E+00 -.119E+02 0.406E+02   -.151E-12 0.835E-01 0.505E+00
   0.839E-15 -.702E+02 0.486E+03   0.206E-14 0.823E+02 -.527E+03   0.000E+00 -.121E+02 0.410E+02   -.649E-13 0.421E+00 0.512E+00
   0.797E-13 -.614E+02 0.810E+03   -.496E-14 0.736E+02 -.852E+03   0.000E+00 -.121E+02 0.411E+02   0.935E-13 0.448E+00 -.358E+00
   0.465E-14 0.340E+02 0.686E+03   -.207E-14 -.219E+02 -.727E+03   0.000E+00 -.111E+02 0.406E+02   0.497E-13 -.446E+00 0.412E+00
   0.651E-13 -.142E+02 0.203E+03   0.247E-14 0.260E+02 -.243E+03   0.000E+00 -.115E+02 0.401E+02   -.235E-12 0.591E-01 0.615E+00
   0.671E-13 -.924E+02 -.211E+03   0.906E-14 0.104E+03 0.170E+03   0.000E+00 -.112E+02 0.403E+02   0.704E-13 -.127E+00 0.298E+00
 -----------------------------------------------------------------------------------------------
   0.709E-12 0.114E+03 -.394E+03   0.355E-14 -.426E-13 -.398E-12   0.000E+00 -.107E+03 0.387E+03   0.839E-12 0.341E-02 0.893E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -8.37345     28.13972         0.000000     -0.202291      0.968025
      2.00932     -5.48840     26.78310         0.000000     -0.216572      0.848493
      0.00000     -7.16239     24.06986         0.000000     -0.205947      0.686008
      2.00932      4.84074     25.42648         0.000000     -0.221708      0.830630
      0.00000     -2.60335     25.42648         0.000000     -0.219795      0.875025
      0.00000      1.95569     26.78310         0.000000     -0.222390      0.931039
      2.00932      3.62969     29.49634         0.000000     -0.231625      0.923896
      0.00000      0.74464     30.85296         0.000000     -0.201724      1.334552
      2.00932     -0.92936     28.13972         0.000000     -0.208568      0.858170
      0.00000     -3.81440     29.49634         0.000000     -0.289287      0.908454
      2.00932     -4.27734     22.71324         0.000000     -0.363910      1.229533
      2.00932      0.28170     24.06986         0.000000     -0.347741      1.256047
      0.00000     -2.91492     26.47353         0.000000      0.101223     -0.931974
      2.00932     -1.24092     29.18677         0.000000      0.054883     -0.766821
      2.00932     -5.79996     27.83015         0.000000      0.032777     -0.886669
      0.00000     -7.47396     25.11691         0.000000     -0.016251     -0.977460
      0.00000     -8.68501     29.18677         0.000000     -0.034546     -0.798037
      0.00000     -4.12597     30.54339         0.000000      0.071255     -0.584484
      2.00932      4.52918     26.47353         0.000000     -0.006986     -0.996645
      0.00000      0.43307     31.90001         0.000000     -0.088047     -0.591181
      2.00932     -4.58891     23.76029         0.000000      0.042428     -0.826068
      2.00932      3.31812     30.54339         0.000000     -0.019799     -0.730529
      0.00000      1.64413     27.83015         0.000000      0.036189     -0.889701
      2.00932     -0.02987     25.11691         0.000000      0.089706     -0.903571
      0.00000     -3.48359     28.38459         0.000000      0.099992      0.192054
      2.00932     -0.59854     27.02797         0.000000      0.054590      0.268015
      2.00932      5.17156     24.31473         0.000000      0.313760     -0.250466
      0.00000     -8.04263     27.02797         0.000000      0.172573      0.248595
      0.00000      1.07546     29.74121         0.000000      0.174142     -0.214394
      0.00000      2.28651     25.67135         0.000000      0.284087     -0.325272
      2.00932      0.61252     22.95811         0.000000      0.391185     -0.880448
      0.00000     -2.27253     24.31473         0.000000      0.200989     -0.285835
      2.00932     -3.94652     21.60149         0.000000      0.392291     -0.906271
      0.00000     -6.83157     22.95811         0.000000      0.311781     -0.150395
      2.00932     -5.15758     25.67135         0.000000      0.090544      0.265783
      2.00932      3.96051     28.38459         0.000000      0.182792      0.271906
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      6.353986      1.878685


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -234.60038486 eV

  energy  without entropy=     -234.60038486  energy(sigma->0) =     -234.60038486
 


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


    POTLOK:  cpu time      0.2968: real time      0.2987


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


 writing wavefunctions
     LOOP+:  cpu time    550.2652: real time    555.4457
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0002: real time      0.0002
 BZINTS: Fermi energy:   -5.581293;  120.000000 electrons
         Band energy:-0.156273E+04;  BLOECHL correction:   -0.007705

 total amount of memory used by VASP MPI-rank0   272407. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      53462. kBytes
   fftplans  :      43482. kBytes
   grid      :      78506. kBytes
   one-center:         15. kBytes
   wavefun   :      66942. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      606.212
                            User time (sec):      567.494
                          System time (sec):       38.719
                         Elapsed time (sec):      616.458
  
                   Maximum memory used (kb):      529952.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       409642
                          Major page faults:          161
                 Voluntary context switches:         2272
