 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  14:59:27
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.1
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.557-  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

 
 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 =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   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 =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      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)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  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


 
 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      0.0001: real time      0.0002
 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:
 charge density of overlapping atoms calculated
 number of electron     120.0000000 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      0.0031: real time      0.0031


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




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


    POTLOK:  cpu time      0.3001: real time      0.3021
    SETDIJ:  cpu time      0.0047: real time      0.0051
     EDDAV:  cpu time      5.9798: real time      6.0361
       DOS:  cpu time      0.0029: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      6.2875: real time      6.3467

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1270875E+04  (-0.4558190E+04)
 number of electron     120.0000000 magnetization 
 augmentation part      120.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000268      0.000902 electrons x Angstroem
 Tr[quadrupol]     -2561.738078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007476 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.19338535
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -64653.73349603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       404.74980640
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.08052199
  eigenvalues    EBANDS =      -383.13276418
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1270.87487342 eV

  energy without entropy =     1270.95539541  energy(sigma->0) =     1270.91513442


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




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


     EDDAV:  cpu time      7.5852: real time      7.6498
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      7.5872: real time      7.6517

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.1075110E+04  (-0.1023979E+04)
 number of electron     120.0000000 magnetization 
 augmentation part      120.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000268      0.000902 electrons x Angstroem
 Tr[quadrupol]     -2561.738078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007476 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.19338535
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -64653.73349603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       404.74980640
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1458.32371939
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       195.76444020 eV

  energy without entropy =      195.76444020  energy(sigma->0) =      195.76444020


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




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


     EDDAV:  cpu time      6.1582: real time      6.2113
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      6.1606: real time      6.2137

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4272757E+03  (-0.4261605E+03)
 number of electron     120.0000000 magnetization 
 augmentation part      120.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000268      0.000902 electrons x Angstroem
 Tr[quadrupol]     -2561.738078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007476 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.19338535
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -64653.73349603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       404.74980640
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1885.59938979
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -231.51123020 eV

  energy without entropy =     -231.51123020  energy(sigma->0) =     -231.51123020


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




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


     EDDAV:  cpu time      6.3605: real time      6.4153
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      6.3628: real time      6.4176

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3028488E+02  (-0.3007023E+02)
 number of electron     120.0000000 magnetization 
 augmentation part      120.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000268      0.000902 electrons x Angstroem
 Tr[quadrupol]     -2561.738078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007476 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.19338535
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -64653.73349603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       404.74980640
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1915.88427145
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -261.79611186 eV

  energy without entropy =     -261.79611186  energy(sigma->0) =     -261.79611186


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




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


     EDDAV:  cpu time      8.0685: real time      8.1521
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.4384: real time      0.4423
    MIXING:  cpu time      0.0158: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time      8.5248: real time      8.6126

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.7736938E+00  (-0.7700068E+00)
 number of electron     120.0000000 magnetization 
 augmentation part        4.2208329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000268      0.000902 electrons x Angstroem
 Tr[quadrupol]     -2561.738078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.007476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29400E+01    rms(broyden)= 0.29400E+01
  rms(prec ) = 0.29850E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.19338535
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -64653.73349603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       404.74980640
  PAW double counting   =      3787.06566514    -3808.29687735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1916.65796528
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -262.56980569 eV

  energy without entropy =     -262.56980569  energy(sigma->0) =     -262.56980569


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




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


    POTLOK:  cpu time      0.2902: real time      0.2920
    SETDIJ:  cpu time      0.0055: real time      0.0055
     EDDAV:  cpu time      6.3463: real time      6.4016
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.4506: real time      0.4542
    MIXING:  cpu time      0.0151: real time      0.0161
    --------------------------------------------
      LOOP:  cpu time      7.1088: real time      7.1707

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2060558E+02  (-0.4484648E+01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.6478793 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.027039     -0.090868 electrons x Angstroem
 Tr[quadrupol]     -2562.079422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000291 eV
 added-field ion interaction          0.753049 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16169E+01    rms(broyden)= 0.16169E+01
  rms(prec ) = 0.16364E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2995
  1.2995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.95361977
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -64860.80508780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       417.68397700
  PAW double counting   =      6038.80260763    -6062.50118524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1700.20783598
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -241.96422853 eV

  energy without entropy =     -241.96422853  energy(sigma->0) =     -241.96422853


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




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


    POTLOK:  cpu time      0.2905: real time      0.2923
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      6.5977: real time      6.6543
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.4398: real time      0.4434
    MIXING:  cpu time      0.0161: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time      7.3502: real time      7.4123

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.4375921E+01  (-0.9324433E+00)
 number of electron     119.9999999 magnetization 
 augmentation part        3.6573393 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.049694     -0.167001 electrons x Angstroem
 Tr[quadrupol]     -2562.399059

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000982 eV
 added-field ion interaction          1.383978 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76105E+00    rms(broyden)= 0.76105E+00
  rms(prec ) = 0.78630E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5167
  0.9426  2.0908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.58385721
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -64949.09783810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       423.21267021
  PAW double counting   =      8372.88268649    -8397.59395562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1612.68540427
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.58830799 eV

  energy without entropy =     -237.58830799  energy(sigma->0) =     -237.58830799


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




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


    POTLOK:  cpu time      0.2896: real time      0.2921
    SETDIJ:  cpu time      0.0047: real time      0.0047
     EDDAV:  cpu time      6.7222: real time      6.7844
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.4418: real time      0.4457
    MIXING:  cpu time      0.0149: real time      0.0150
    --------------------------------------------
      LOOP:  cpu time      7.4748: real time      7.5436

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1311597E+01  (-0.2882494E+00)
 number of electron     119.9999999 magnetization 
 augmentation part        3.5048035 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.083097     -0.279256 electrons x Angstroem
 Tr[quadrupol]     -2562.829430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.002746 eV
 added-field ion interaction          2.314262 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25079E+00    rms(broyden)= 0.25079E+00
  rms(prec ) = 0.29751E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4279
  2.0965  1.3331  0.8542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.51237714
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65006.59518780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.90918709
  PAW double counting   =     10442.53892656   -10467.81941373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1557.93227647
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.27671112 eV

  energy without entropy =     -236.27671112  energy(sigma->0) =     -236.27671112


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




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


    POTLOK:  cpu time      0.2905: real time      0.2927
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time      6.5271: real time      6.5828
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.4383: real time      0.4420
    MIXING:  cpu time      0.0150: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time      7.2780: real time      7.3398

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.5307358E+00  (-0.5341336E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4801537 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.106296     -0.357218 electrons x Angstroem
 Tr[quadrupol]     -2563.105812

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.004494 eV
 added-field ion interaction          2.960348 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12636E+00    rms(broyden)= 0.12636E+00
  rms(prec ) = 0.19228E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3910
  2.1826  1.5575  0.9119  0.9119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.15671590
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65004.40130986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.66748980
  PAW double counting   =     10720.44841661   -10745.47000583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1560.25695802
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -235.74597532 eV

  energy without entropy =     -235.74597532  energy(sigma->0) =     -235.74597532


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




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


    POTLOK:  cpu time      0.2892: real time      0.2916
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time      6.5780: real time      6.6335
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.4293: real time      0.4335
    MIXING:  cpu time      0.0172: real time      0.0173
    --------------------------------------------
      LOOP:  cpu time      7.3194: real time      7.3816

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3865191E+00  (-0.1192410E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4866319 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.127338     -0.427929 electrons x Angstroem
 Tr[quadrupol]     -2563.374243

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006449 eV
 added-field ion interaction          3.546354 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79325E-01    rms(broyden)= 0.79325E-01
  rms(prec ) = 0.15781E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4122
  2.2215  1.6008  1.5373  0.9228  0.7783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.74076634
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65008.08398915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.68431220
  PAW double counting   =     10830.70160770   -10855.59896452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1556.91286488
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -235.35945622 eV

  energy without entropy =     -235.35945622  energy(sigma->0) =     -235.35945622


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




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


    POTLOK:  cpu time      0.2900: real time      0.2920
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      6.7004: real time      6.7572
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.4360: real time      0.4393
    MIXING:  cpu time      0.0171: real time      0.0172
    --------------------------------------------
      LOOP:  cpu time      7.4488: real time      7.5111

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4695490E+00  (-0.9272099E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4829528 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.158215     -0.531695 electrons x Angstroem
 Tr[quadrupol]     -2563.763430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.009956 eV
 added-field ion interaction          4.406282 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59930E-01    rms(broyden)= 0.59930E-01
  rms(prec ) = 0.13893E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4844
  2.5726  2.2190  1.5578  0.8319  0.8319  0.8930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.59718803
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65015.18926364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.77981840
  PAW double counting   =     10837.72797468   -10862.53828278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1550.37701800
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -234.88990722 eV

  energy without entropy =     -234.88990722  energy(sigma->0) =     -234.88990722


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




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


    POTLOK:  cpu time      0.2900: real time      0.2923
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      6.7577: real time      6.8164
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.4306: real time      0.4346
    MIXING:  cpu time      0.0163: real time      0.0164
    --------------------------------------------
      LOOP:  cpu time      7.4992: real time      7.5644

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.7828057E+00  (-0.3591637E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4553068 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.224468     -0.754345 electrons x Angstroem
 Tr[quadrupol]     -2564.595922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.020040 eV
 added-field ion interaction          6.251443 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50008E-01    rms(broyden)= 0.50008E-01
  rms(prec ) = 0.11237E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5112
  3.2493  2.2862  1.4934  1.0561  0.8728  0.8728  0.7478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.43226471
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65029.37031898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.92022110
  PAW double counting   =     10806.96068278   -10831.64078978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1537.51883741
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -234.10710150 eV

  energy without entropy =     -234.10710150  energy(sigma->0) =     -234.10710150


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




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


    POTLOK:  cpu time      0.2938: real time      0.2958
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      6.7952: real time      6.8525
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.4617: real time      0.4654
    MIXING:  cpu time      0.0163: real time      0.0165
    --------------------------------------------
      LOOP:  cpu time      7.5706: real time      7.6337

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.4873016E+00  (-0.6871781E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4194290 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.297313     -0.999147 electrons x Angstroem
 Tr[quadrupol]     -2565.518223

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.035157 eV
 added-field ion interaction          8.280171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29983E+00    rms(broyden)= 0.29982E+00
  rms(prec ) = 0.32398E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3224
  3.2485  2.2860  1.4936  1.0561  0.8730  0.8730  0.7479  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.44587541
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65041.49905639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.85685423
  PAW double counting   =     10758.69206874   -10783.28125525
  entropy T*S    EENTRO =        -0.08338965
  eigenvalues    EBANDS =     -1526.86057308
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.61979992 eV

  energy without entropy =     -233.53641026  energy(sigma->0) =     -233.57810509


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




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


    POTLOK:  cpu time      0.2901: real time      0.2923
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      6.3470: real time      6.4030
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.4542: real time      0.4612
    MIXING:  cpu time      0.0171: real time      0.0173
    --------------------------------------------
      LOOP:  cpu time      7.1136: real time      7.1791

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2208896E-02  (-0.4089829E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4448509 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.288084     -0.968132 electrons x Angstroem
 Tr[quadrupol]     -2565.406658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.033008 eV
 added-field ion interaction          8.023145 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56234E-01    rms(broyden)= 0.56224E-01
  rms(prec ) = 0.96383E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3220
  3.8067  2.2934  1.3735  1.3735  0.8965  0.8965  0.7667  0.3652  0.1258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.19099834
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65039.28177294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.81100455
  PAW double counting   =     10757.66027017   -10782.26192610
  entropy T*S    EENTRO =        -0.00339398
  eigenvalues    EBANDS =     -1528.84244714
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.61759102 eV

  energy without entropy =     -233.61419704  energy(sigma->0) =     -233.61589403


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




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


    POTLOK:  cpu time      0.2887: real time      0.2905
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      6.6609: real time      6.7202
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.4516: real time      0.4552
    MIXING:  cpu time      0.0169: real time      0.0171
    --------------------------------------------
      LOOP:  cpu time      7.4233: real time      7.4882

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.3772485E+00  (-0.5626533E+00)
 number of electron     119.9999999 magnetization 
 augmentation part        3.3772363 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.335463     -1.127353 electrons x Angstroem
 Tr[quadrupol]     -2566.017123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.044758 eV
 added-field ion interaction          9.342648 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87748E+00    rms(broyden)= 0.87748E+00
  rms(prec ) = 0.98626E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1898
  3.8068  2.2934  1.3735  1.3735  0.8965  0.8965  0.7667  0.3651  0.1259  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.49875147
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65045.48330864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.67662552
  PAW double counting   =     10749.23809899   -10773.81717992
  entropy T*S    EENTRO =        -0.11046064
  eigenvalues    EBANDS =     -1524.10704243
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.99483956 eV

  energy without entropy =     -233.88437892  energy(sigma->0) =     -233.93960924


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




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


    POTLOK:  cpu time      0.2894: real time      0.2914
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time      6.0649: real time      6.1157
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.4478: real time      0.4519
    MIXING:  cpu time      0.0179: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time      6.8244: real time      6.8815

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1662544E+00  (-0.2288704E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.3881741 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.332565     -1.117615 electrons x Angstroem
 Tr[quadrupol]     -2565.981546

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.043988 eV
 added-field ion interaction          9.261949 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74748E+00    rms(broyden)= 0.74748E+00
  rms(prec ) = 0.83874E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0901
  3.8056  2.2939  1.3737  1.3737  0.8965  0.8965  0.7666  0.3744  0.1273  0.0518
  0.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.41882185
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65044.83770414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.66730325
  PAW double counting   =     10750.43361913   -10775.01666038
  entropy T*S    EENTRO =        -0.10629476
  eigenvalues    EBANDS =     -1524.49734621
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.82858517 eV

  energy without entropy =     -233.72229040  energy(sigma->0) =     -233.77543778


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




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


    POTLOK:  cpu time      0.2923: real time      0.2945
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      7.2112: real time      7.2725
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4499: real time      0.4534
    MIXING:  cpu time      0.0175: real time      0.0176
    --------------------------------------------
      LOOP:  cpu time      7.9732: real time      8.0403

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.8049422E-01  (-0.1278868E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.3917221 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.332393     -1.117036 electrons x Angstroem
 Tr[quadrupol]     -2565.979667

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.043943 eV
 added-field ion interaction          9.257144 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68388E+00    rms(broyden)= 0.68388E+00
  rms(prec ) = 0.76698E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0738
  3.8595  2.2905  1.3755  1.3755  0.8993  0.8993  0.7685  0.4435  0.4435  0.3028
  0.1591  0.0688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.41406256
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65044.57036067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.65431176
  PAW double counting   =     10753.53117288   -10778.11688013
  entropy T*S    EENTRO =        -0.11067102
  eigenvalues    EBANDS =     -1524.65940242
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.74809094 eV

  energy without entropy =     -233.63741993  energy(sigma->0) =     -233.69275544


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




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


    POTLOK:  cpu time      0.2919: real time      0.2943
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      6.7901: real time      6.8480
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.4497: real time      0.4537
    MIXING:  cpu time      0.0169: real time      0.0170
    --------------------------------------------
      LOOP:  cpu time      7.5521: real time      7.6166

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.3287623E+00  (-0.1996673E+00)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4403105 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.327657     -1.101120 electrons x Angstroem
 Tr[quadrupol]     -2565.931195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.042700 eV
 added-field ion interaction          9.125251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64425E-01    rms(broyden)= 0.64389E-01
  rms(prec ) = 0.82869E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2136
  4.6823  2.1796  2.1796  1.5517  1.0083  1.0083  0.7476  0.7335  0.7335  0.3644
  0.3644  0.1544  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.28341270
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65041.70822535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.53408763
  PAW double counting   =     10766.18276529   -10790.79279776
  entropy T*S    EENTRO =        -0.04516928
  eigenvalues    EBANDS =     -1526.98307801
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.41932869 eV

  energy without entropy =     -233.37415941  energy(sigma->0) =     -233.39674405


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




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


    POTLOK:  cpu time      0.2931: real time      0.2951
    SETDIJ:  cpu time      0.0030: real time      0.0031
     EDDAV:  cpu time      5.9960: real time      6.0463
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.4482: real time      0.4517
    MIXING:  cpu time      0.0168: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time      6.7583: real time      6.8143

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.6641723E-01  (-0.1627508E-01)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4451309 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.343523     -1.154439 electrons x Angstroem
 Tr[quadrupol]     -2566.156851

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.046935 eV
 added-field ion interaction          9.567118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73037E-01    rms(broyden)= 0.73032E-01
  rms(prec ) = 0.97325E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2065
  4.8375  2.6013  2.1704  1.4077  1.0726  1.0726  0.7891  0.7891  0.7746  0.4497
  0.3515  0.3515  0.1542  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.72104501
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65042.13926789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.40433275
  PAW double counting   =     10776.70183174   -10801.34813695
  entropy T*S    EENTRO =        -0.01715846
  eigenvalues    EBANDS =     -1526.78523375
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.35291146 eV

  energy without entropy =     -233.33575300  energy(sigma->0) =     -233.34433223


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




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


    POTLOK:  cpu time      0.2911: real time      0.2936
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      6.6681: real time      6.7239
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.4537: real time      0.4578
    MIXING:  cpu time      0.0182: real time      0.0183
    --------------------------------------------
      LOOP:  cpu time      7.4351: real time      7.4977

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.2679789E-03  (-0.7122513E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4476571 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.344629     -1.158158 electrons x Angstroem
 Tr[quadrupol]     -2566.179489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.047238 eV
 added-field ion interaction          9.597933 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76436E-01    rms(broyden)= 0.76436E-01
  rms(prec ) = 0.10424E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2345
  5.2238  3.1239  2.2526  1.3451  1.3451  0.9554  0.8172  0.8172  0.6724  0.5017
  0.5017  0.3687  0.3687  0.1544  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        30.75155705
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65041.87465757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.38109578
  PAW double counting   =     10772.88031169   -10797.53652150
  entropy T*S    EENTRO =        -0.00320519
  eigenvalues    EBANDS =     -1527.06143579
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.35317944 eV

  energy without entropy =     -233.34997425  energy(sigma->0) =     -233.35157685


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




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


    POTLOK:  cpu time      0.2912: real time      0.2935
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      6.3800: real time      6.4347
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.4501: real time      0.4538
    MIXING:  cpu time      0.0183: real time      0.0186
    --------------------------------------------
      LOOP:  cpu time      7.1447: real time      7.2056

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4846523E-01  (-0.6740855E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4429174 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.357452     -1.201249 electrons x Angstroem
 Tr[quadrupol]     -2566.357464

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.050818 eV
 added-field ion interaction          9.955038 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78648E-01    rms(broyden)= 0.78648E-01
  rms(prec ) = 0.10172E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3410
  4.6583  4.6583  2.2006  2.2006  1.5000  1.0840  0.9009  0.9009  0.7850  0.6330
  0.6330  0.3681  0.3681  0.3415  0.1544  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.10508093
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65043.56017630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.36157868
  PAW double counting   =     10772.72349284   -10797.38161579
  entropy T*S    EENTRO =        -0.01358446
  eigenvalues    EBANDS =     -1525.64916620
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.30471421 eV

  energy without entropy =     -233.29112975  energy(sigma->0) =     -233.29792198


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




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


    POTLOK:  cpu time      0.2922: real time      0.2942
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      6.7451: real time      6.8018
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.4474: real time      0.4514
    MIXING:  cpu time      0.0182: real time      0.0183
    --------------------------------------------
      LOOP:  cpu time      7.5068: real time      7.5696

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.6064528E-01  (-0.2814535E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4428472 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.381742     -1.282878 electrons x Angstroem
 Tr[quadrupol]     -2566.723306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.057960 eV
 added-field ion interaction         10.631523 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86359E-01    rms(broyden)= 0.86359E-01
  rms(prec ) = 0.10951E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4855
  6.0950  6.0950  2.2926  2.2926  1.5329  0.9060  0.9060  0.9240  0.7572  0.7572
  0.7582  0.6397  0.3675  0.3675  0.3390  0.1544  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        31.77442546
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65045.96052558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.30247172
  PAW double counting   =     10762.72207458   -10787.36786680
  entropy T*S    EENTRO =        -0.00418251
  eigenvalues    EBANDS =     -1523.82014189
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.24406893 eV

  energy without entropy =     -233.23988642  energy(sigma->0) =     -233.24197767


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




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


    POTLOK:  cpu time      0.2885: real time      0.2906
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time      6.1865: real time      6.2386
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.4482: real time      0.4519
    MIXING:  cpu time      0.0182: real time      0.0184
    --------------------------------------------
      LOOP:  cpu time      6.9507: real time      7.0087

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1417159E-01  (-0.3168577E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4438646 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.404334     -1.358800 electrons x Angstroem
 Tr[quadrupol]     -2567.075718

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.065023 eV
 added-field ion interaction         11.260701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10234E+00    rms(broyden)= 0.10234E+00
  rms(prec ) = 0.12383E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5799
  7.0710  7.0710  2.3881  2.2427  1.5424  1.1033  1.1033  0.9103  0.8404  0.8404
  0.7482  0.6380  0.6380  0.3678  0.3678  0.3419  0.1544  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.39653985
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65048.26142910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.25804509
  PAW double counting   =     10766.78670478   -10791.43118907
  entropy T*S    EENTRO =        -0.00127946
  eigenvalues    EBANDS =     -1522.08696551
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.22989734 eV

  energy without entropy =     -233.22861787  energy(sigma->0) =     -233.22925760


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




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


    POTLOK:  cpu time      0.2919: real time      0.2941
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      6.4273: real time      6.4811
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.4528: real time      0.4565
    MIXING:  cpu time      0.0191: real time      0.0192
    --------------------------------------------
      LOOP:  cpu time      7.1948: real time      7.2545

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2137804E-01  (-0.3379561E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4463844 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.425449     -1.429760 electrons x Angstroem
 Tr[quadrupol]     -2567.433130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071991 eV
 added-field ion interaction         11.848767 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11682E+00    rms(broyden)= 0.11682E+00
  rms(prec ) = 0.13781E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6845
  8.0821  8.0821  2.3819  2.3819  1.4774  1.2812  1.2812  0.9487  0.9487  0.9773
  0.7558  0.7558  0.6757  0.6757  0.3677  0.3677  0.3409  0.1544  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        32.97763743
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65050.69698289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.23143025
  PAW double counting   =     10770.76788073   -10795.41377615
  entropy T*S    EENTRO =        -0.00037070
  eigenvalues    EBANDS =     -1520.22677013
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.25127537 eV

  energy without entropy =     -233.25090467  energy(sigma->0) =     -233.25109002


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




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


    POTLOK:  cpu time      0.2944: real time      0.2964
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      6.3030: real time      6.3560
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.4487: real time      0.4527
    MIXING:  cpu time      0.0189: real time      0.0191
    --------------------------------------------
      LOOP:  cpu time      7.0690: real time      7.1281

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2940029E-01  (-0.1856204E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4431441 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.446723     -1.501254 electrons x Angstroem
 Tr[quadrupol]     -2567.779233

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.079371 eV
 added-field ion interaction         12.441256 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12116E+00    rms(broyden)= 0.12116E+00
  rms(prec ) = 0.14080E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7490
  9.0396  9.0396  2.4488  2.4488  1.3537  1.3537  1.4048  1.0644  0.9843  0.9843
  0.7720  0.7381  0.7381  0.6541  0.6541  0.3678  0.3678  0.3410  0.1544  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.56274616
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65054.03182022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.23495491
  PAW double counting   =     10763.20163304   -10787.84061663
  entropy T*S    EENTRO =        -0.00378302
  eigenvalues    EBANDS =     -1517.45466542
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.22187508 eV

  energy without entropy =     -233.21809206  energy(sigma->0) =     -233.21998357


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




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


    POTLOK:  cpu time      0.2901: real time      0.2921
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      6.3512: real time      6.4050
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.4589: real time      0.4624
    MIXING:  cpu time      0.0191: real time      0.0192
    --------------------------------------------
      LOOP:  cpu time      7.1230: real time      7.1825

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1183588E-01  (-0.3566730E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4418869 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.457934     -1.538927 electrons x Angstroem
 Tr[quadrupol]     -2567.972166

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083405 eV
 added-field ion interaction         12.753458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12032E+00    rms(broyden)= 0.12032E+00
  rms(prec ) = 0.13911E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8310
  9.5916  9.5916  2.4267  2.4267  2.0325  2.0325  1.5081  1.0494  1.0494  0.8862
  0.8862  0.8908  0.7109  0.7109  0.6783  0.6783  0.3678  0.3678  0.3410  0.1544
  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        33.87091471
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65055.84534837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.23925768
  PAW double counting   =     10758.03385763   -10782.66978947
  entropy T*S    EENTRO =        -0.00801465
  eigenvalues    EBANDS =     -1515.94059283
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.21003920 eV

  energy without entropy =     -233.20202456  energy(sigma->0) =     -233.20603188


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




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


    POTLOK:  cpu time      0.2903: real time      0.2925
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      6.4160: real time      6.4693
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.4501: real time      0.4537
    MIXING:  cpu time      0.0195: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time      7.1807: real time      7.2401

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.4278448E-01  (-0.5330288E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4373533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.472927     -1.589312 electrons x Angstroem
 Tr[quadrupol]     -2568.239714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.088955 eV
 added-field ion interaction         13.171015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11617E+00    rms(broyden)= 0.11617E+00
  rms(prec ) = 0.13176E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8402
 10.0417 10.0417  2.3495  2.3495  2.1487  2.1487  1.5616  1.1170  1.1170  0.8779
  0.8779  0.8953  0.8183  0.8183  0.6672  0.6672  0.6861  0.3678  0.3678  0.3410
  0.1544  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        34.28292103
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65058.28138357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.23053718
  PAW double counting   =     10755.52218733   -10780.15530080
  entropy T*S    EENTRO =        -0.02019035
  eigenvalues    EBANDS =     -1513.85570163
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.16725472 eV

  energy without entropy =     -233.14706437  energy(sigma->0) =     -233.15715954


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




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


    POTLOK:  cpu time      0.2914: real time      0.2933
    SETDIJ:  cpu time      0.0029: real time      0.0030
     EDDAV:  cpu time      6.6829: real time      6.7396
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.4621: real time      0.4662
    MIXING:  cpu time      0.0198: real time      0.0199
    --------------------------------------------
      LOOP:  cpu time      7.4606: real time      7.5234

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2786030E-02  (-0.5492155E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4424913 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.473888     -1.592544 electrons x Angstroem
 Tr[quadrupol]     -2568.277600

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089317 eV
 added-field ion interaction         13.197795 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11298E+00    rms(broyden)= 0.11298E+00
  rms(prec ) = 0.13218E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8241
 10.1960 10.1960  2.3777  2.3777  2.2086  2.2086  1.6621  1.1823  1.1823  0.9410
  0.9410  0.9730  0.7723  0.7723  0.6546  0.6546  0.7200  0.6337  0.3678  0.3678
  0.3410  0.1544  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        34.30933940
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65058.01711599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.21100043
  PAW double counting   =     10756.10973553   -10780.74724127
  entropy T*S    EENTRO =        -0.00734357
  eigenvalues    EBANDS =     -1514.13809137
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.17004075 eV

  energy without entropy =     -233.16269718  energy(sigma->0) =     -233.16636897


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




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


    POTLOK:  cpu time      0.2918: real time      0.2936
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      6.5886: real time      6.6439
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.4546: real time      0.4581
    MIXING:  cpu time      0.0195: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time      7.3582: real time      7.4190

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.4022104E-01  (-0.3033959E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4375802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.486925     -1.636355 electrons x Angstroem
 Tr[quadrupol]     -2568.495128

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094299 eV
 added-field ion interaction         13.560874 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11226E+00    rms(broyden)= 0.11226E+00
  rms(prec ) = 0.12726E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8977
 10.8157 10.8157  2.8786  2.8786  2.3298  2.3298  1.4329  1.3651  1.3651  1.0393
  1.0393  0.9830  0.8261  0.8261  0.7501  0.7501  0.6758  0.6758  0.3678  0.3678
  0.4675  0.3410  0.1544  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        34.66743580
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65059.97246842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.20323770
  PAW double counting   =     10755.47434679   -10780.10998953
  entropy T*S    EENTRO =        -0.02138016
  eigenvalues    EBANDS =     -1512.48067797
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.12981971 eV

  energy without entropy =     -233.10843955  energy(sigma->0) =     -233.11912963


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




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


    POTLOK:  cpu time      0.2884: real time      0.2907
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      6.4554: real time      6.5091
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.4495: real time      0.4534
    MIXING:  cpu time      0.0201: real time      0.0203
    --------------------------------------------
      LOOP:  cpu time      7.2173: real time      7.2774

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2746334E-01  (-0.7347805E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4418984 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.497944     -1.673386 electrons x Angstroem
 Tr[quadrupol]     -2568.707325

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098616 eV
 added-field ion interaction         13.867755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10876E+00    rms(broyden)= 0.10876E+00
  rms(prec ) = 0.12680E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0008
 11.9016 11.9016  3.5024  3.5024  2.3400  2.2367  1.5835  1.4335  1.4335  1.0711
  1.0711  0.9223  0.8797  0.8797  0.7712  0.7463  0.7463  0.6724  0.6724  0.3678
  0.3678  0.3410  0.4531  0.1544  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        34.97000079
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65060.63406763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.17194684
  PAW double counting   =     10756.63724472   -10781.27408698
  entropy T*S    EENTRO =        -0.01009119
  eigenvalues    EBANDS =     -1512.07297901
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.10235637 eV

  energy without entropy =     -233.09226518  energy(sigma->0) =     -233.09731078


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




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


    POTLOK:  cpu time      0.2957: real time      0.2978
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      6.3779: real time      6.4311
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4515: real time      0.4557
    MIXING:  cpu time      0.0199: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time      7.1479: real time      7.2075

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3893788E-01  (-0.2660172E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4389614 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.514450     -1.728854 electrons x Angstroem
 Tr[quadrupol]     -2568.985305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.105262 eV
 added-field ion interaction         14.327431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10450E+00    rms(broyden)= 0.10450E+00
  rms(prec ) = 0.12082E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9975
 12.0530 12.0530  3.7123  3.7123  2.3473  2.3473  1.5409  1.5409  1.4950  1.1353
  1.1353  0.9019  0.9019  0.9530  0.7746  0.7746  0.7312  0.7312  0.6763  0.6763
  0.3678  0.3678  0.1544  0.3410  0.4395  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.42303130
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65062.56571784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.16916389
  PAW double counting   =     10756.45539891   -10781.09015568
  entropy T*S    EENTRO =        -0.01585488
  eigenvalues    EBANDS =     -1510.54896027
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.06341849 eV

  energy without entropy =     -233.04756360  energy(sigma->0) =     -233.05549105


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




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


    POTLOK:  cpu time      0.2901: real time      0.2921
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      6.4035: real time      6.4585
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.4511: real time      0.4547
    MIXING:  cpu time      0.0197: real time      0.0199
    --------------------------------------------
      LOOP:  cpu time      7.1700: real time      7.2309

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.5011121E-01  (-0.4226736E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4334489 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.530195     -1.781769 electrons x Angstroem
 Tr[quadrupol]     -2569.236111

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111804 eV
 added-field ion interaction         14.765953 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10423E+00    rms(broyden)= 0.10423E+00
  rms(prec ) = 0.11664E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9404
 12.0979 12.0979  3.7804  3.7804  2.3048  2.3048  1.5793  1.5793  1.5418  1.1222
  1.1222  0.8720  0.8720  0.9381  0.7734  0.7734  0.6685  0.6685  0.6947  0.6947
  0.3678  0.3678  0.1544  0.0697  0.3410  0.4118  0.4118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.85501103
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65064.04765952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.16618674
  PAW double counting   =     10753.95851632   -10778.58711985
  entropy T*S    EENTRO =        -0.02780159
  eigenvalues    EBANDS =     -1509.44011650
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.01330728 eV

  energy without entropy =     -232.98550569  energy(sigma->0) =     -232.99940648


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




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


    POTLOK:  cpu time      0.2912: real time      0.2932
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      6.4465: real time      6.5018
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.4499: real time      0.4533
    MIXING:  cpu time      0.0202: real time      0.0203
    --------------------------------------------
      LOOP:  cpu time      7.2111: real time      7.2719

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.7231017E-02  (-0.2295776E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4364848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.531082     -1.784748 electrons x Angstroem
 Tr[quadrupol]     -2569.251143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112178 eV
 added-field ion interaction         14.790638 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98215E-01    rms(broyden)= 0.98215E-01
  rms(prec ) = 0.11263E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9745
 12.1638 12.1638  4.4237  4.4237  2.3765  2.2286  1.6659  1.6659  1.6486  1.1445
  1.1445  0.9420  0.9420  0.8837  0.8641  0.8641  0.3678  0.3678  0.7161  0.7161
  0.6453  0.6453  0.6281  0.6281  0.1544  0.3410  0.4621  0.0697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        35.87932118
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65063.65909938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.16005447
  PAW double counting   =     10753.85467520   -10778.48422454
  entropy T*S    EENTRO =        -0.02078473
  eigenvalues    EBANDS =     -1509.84569456
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -233.00607626 eV

  energy without entropy =     -232.98529153  energy(sigma->0) =     -232.99568390


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




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


    POTLOK:  cpu time      0.2864: real time      0.2911
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time      6.5473: real time      6.6088
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.4463: real time      0.4501
    MIXING:  cpu time      0.0215: real time      0.0219
    --------------------------------------------
      LOOP:  cpu time      7.3082: real time      7.3785

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.7452842E-01  (-0.1319403E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4347505 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.558427     -1.876643 electrons x Angstroem
 Tr[quadrupol]     -2569.665541

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.124027 eV
 added-field ion interaction         15.552196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93895E-01    rms(broyden)= 0.93895E-01
  rms(prec ) = 0.10762E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0688
 13.4723 12.2487  5.2925  5.2925  2.3479  2.3479  1.6911  1.6911  1.6951  1.3341
  1.3341  1.0030  1.0030  0.9335  0.8262  0.8262  0.7723  0.7723  0.7562  0.7562
  0.6790  0.6790  0.3678  0.3678  0.1544  0.0697  0.3410  0.4703  0.4703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        36.62903022
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65064.68854959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.14842013
  PAW double counting   =     10756.90705888   -10781.53199238
  entropy T*S    EENTRO =        -0.02032376
  eigenvalues    EBANDS =     -1509.48486744
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.93154785 eV

  energy without entropy =     -232.91122408  energy(sigma->0) =     -232.92138596


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




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


    POTLOK:  cpu time      0.2872: real time      0.2892
    SETDIJ:  cpu time      0.0072: real time      0.0073
     EDDAV:  cpu time      6.6255: real time      6.6899
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4514: real time      0.4550
    MIXING:  cpu time      0.0194: real time      0.0198
    --------------------------------------------
      LOOP:  cpu time      7.3911: real time      7.4617

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.5942482E-01  (-0.1523637E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4327178 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.586106     -1.969662 electrons x Angstroem
 Tr[quadrupol]     -2570.083112

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.136627 eV
 added-field ion interaction         16.323068 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83014E-01    rms(broyden)= 0.83013E-01
  rms(prec ) = 0.95362E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0231
 13.8063 11.7215  5.4776  5.4776  2.3672  2.3672  1.7007  1.7007  1.6728  1.3706
  1.3706  1.0232  1.0232  0.9466  0.8449  0.8449  0.7706  0.7706  0.7434  0.7434
  0.6820  0.6820  0.3678  0.3678  0.1544  0.0697  0.3410  0.4607  0.4607  0.3622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.38730216
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65065.67774998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.13699450
  PAW double counting   =     10755.23059490   -10779.85239567
  entropy T*S    EENTRO =        -0.02434971
  eigenvalues    EBANDS =     -1509.18219531
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87212302 eV

  energy without entropy =     -232.84777331  energy(sigma->0) =     -232.85994817


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




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


    POTLOK:  cpu time      0.2891: real time      0.2916
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      6.3238: real time      6.3828
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4470: real time      0.4508
    MIXING:  cpu time      0.0217: real time      0.0219
    --------------------------------------------
      LOOP:  cpu time      7.0851: real time      7.1506

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2274805E-01  (-0.4570837E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4177695 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.604270     -2.030702 electrons x Angstroem
 Tr[quadrupol]     -2570.334381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.145227 eV
 added-field ion interaction         16.828922 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53177E-01    rms(broyden)= 0.53176E-01
  rms(prec ) = 0.57638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9849
 14.7671 10.6769  5.7098  5.7098  2.4021  2.4021  1.6975  1.6975  1.6418  1.3868
  1.3868  1.0388  1.0388  0.9540  0.8702  0.8702  0.7835  0.7835  0.7317  0.7317
  0.6839  0.6839  0.3678  0.3678  0.1544  0.3410  0.4946  0.4946  0.4660  0.0697
  0.1281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        37.88455722
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65065.82682924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.12614824
  PAW double counting   =     10752.28948588   -10776.90685989
  entropy T*S    EENTRO =        -0.05108259
  eigenvalues    EBANDS =     -1509.47447069
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.84937497 eV

  energy without entropy =     -232.79829239  energy(sigma->0) =     -232.82383368


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




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


    POTLOK:  cpu time      0.2898: real time      0.2920
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      6.4779: real time      6.5395
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4441: real time      0.4482
    MIXING:  cpu time      0.0207: real time      0.0209
    --------------------------------------------
      LOOP:  cpu time      7.2353: real time      7.3034

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.3938092E-02  (-0.1456036E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4122176 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.610996     -2.053306 electrons x Angstroem
 Tr[quadrupol]     -2570.431098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148478 eV
 added-field ion interaction         17.016246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79187E-01    rms(broyden)= 0.79187E-01
  rms(prec ) = 0.87149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9278
 14.7887 10.6661  5.7031  5.7031  2.4049  2.4049  1.6933  1.6933  1.6393  1.3920
  1.3920  1.0393  1.0393  0.2173  0.9562  0.8702  0.8702  0.7821  0.7821  0.7317
  0.7317  0.6839  0.6839  0.3678  0.3678  0.1544  0.3410  0.4954  0.4954  0.4656
  0.0697  0.0630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.06863018
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65066.31422897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.12917236
  PAW double counting   =     10751.95828251   -10776.57443445
  entropy T*S    EENTRO =        -0.05734428
  eigenvalues    EBANDS =     -1509.17306652
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.85331307 eV

  energy without entropy =     -232.79596879  energy(sigma->0) =     -232.82464093


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




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


    POTLOK:  cpu time      0.2919: real time      0.2941
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      6.7997: real time      6.8619
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4437: real time      0.4486
    MIXING:  cpu time      0.0217: real time      0.0219
    --------------------------------------------
      LOOP:  cpu time      7.5592: real time      7.6286

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.6867391E-03  (-0.1950819E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4112165 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.611572     -2.055243 electrons x Angstroem
 Tr[quadrupol]     -2570.437907

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148758 eV
 added-field ion interaction         17.032296 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83452E-01    rms(broyden)= 0.83452E-01
  rms(prec ) = 0.92142E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8704
 14.7902 10.6651  5.7027  5.7027  2.4052  2.4052  1.6932  1.6932  1.6391  1.3919
  1.3919  1.0394  1.0394  0.9561  0.8703  0.8703  0.7821  0.7821  0.7319  0.7319
  0.6839  0.6839  0.2304  0.3678  0.3678  0.4953  0.4953  0.3410  0.4655  0.1544
  0.0697  0.0421  0.0421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.08439998
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65066.27397607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.12809337
  PAW double counting   =     10751.67727501   -10776.29296833
  entropy T*S    EENTRO =        -0.05911192
  eigenvalues    EBANDS =     -1509.22738795
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.85399981 eV

  energy without entropy =     -232.79488789  energy(sigma->0) =     -232.82444385


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




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


    POTLOK:  cpu time      0.2915: real time      0.2938
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      6.5437: real time      6.6064
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.4462: real time      0.4501
    MIXING:  cpu time      0.0224: real time      0.0226
    --------------------------------------------
      LOOP:  cpu time      7.3061: real time      7.3753

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1351486E-02  (-0.3657173E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4101686 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.611710     -2.055707 electrons x Angstroem
 Tr[quadrupol]     -2570.432178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148825 eV
 added-field ion interaction         17.036142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89697E-01    rms(broyden)= 0.89697E-01
  rms(prec ) = 0.99540E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8740
 14.1867 11.1887  5.6933  5.6933  2.3671  2.3671  1.7140  1.7140  1.7017  1.3674
  1.3674  0.8745  0.8745  1.0423  1.0423  0.8920  0.8920  0.9395  0.7640  0.7640
  0.7462  0.7462  0.6755  0.6755  0.3678  0.3678  0.0697  0.1544  0.5064  0.5064
  0.3410  0.4641  0.3247  0.3247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.08817843
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65065.73266351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.11931666
  PAW double counting   =     10750.99648257   -10775.61197478
  entropy T*S    EENTRO =        -0.06229265
  eigenvalues    EBANDS =     -1509.76207409
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.85535129 eV

  energy without entropy =     -232.79305864  energy(sigma->0) =     -232.82420497


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




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


    POTLOK:  cpu time      0.2906: real time      0.2926
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time      6.7169: real time      6.7812
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4465: real time      0.4510
    MIXING:  cpu time      0.0224: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time      7.4817: real time      7.5527

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.4167078E-03  (-0.2165226E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4096086 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.611091     -2.053626 electrons x Angstroem
 Tr[quadrupol]     -2570.418637

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148524 eV
 added-field ion interaction         17.018897 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91449E-01    rms(broyden)= 0.91449E-01
  rms(prec ) = 0.10176E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8485
 12.6147 12.6147  5.6568  5.6568  2.3480  2.3480  1.2106  1.2106  1.7346  1.7346
  1.7035  1.3928  1.3928  1.0388  1.0388  0.9243  0.8798  0.8798  0.7677  0.7677
  0.7381  0.7381  0.6827  0.6827  0.0697  0.1544  0.3678  0.3678  0.3410  0.4850
  0.4850  0.4728  0.4644  0.4644  0.2697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.07123444
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65065.44263518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.11574799
  PAW double counting   =     10750.71025687   -10775.32531684
  entropy T*S    EENTRO =        -0.06406587
  eigenvalues    EBANDS =     -1510.03066551
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.85576800 eV

  energy without entropy =     -232.79170213  energy(sigma->0) =     -232.82373507


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




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


    POTLOK:  cpu time      0.2901: real time      0.2925
    SETDIJ:  cpu time      0.0036: real time      0.0036
     EDDAV:  cpu time      6.3580: real time      6.4192
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4428: real time      0.4465
    MIXING:  cpu time      0.0228: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time      7.1177: real time      7.1852

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5359917E-04  (-0.1499064E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4096855 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.610991     -2.053289 electrons x Angstroem
 Tr[quadrupol]     -2570.416923

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148475 eV
 added-field ion interaction         17.016101 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91065E-01    rms(broyden)= 0.91065E-01
  rms(prec ) = 0.10132E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8001
 12.6422 12.6422  5.6126  5.6126  2.3433  2.3433  1.2238  1.2238  1.7455  1.7455
  1.6975  1.4063  1.4063  1.0416  1.0416  0.8819  0.8819  0.9236  0.7659  0.7659
  0.7388  0.7388  0.6826  0.6826  0.3678  0.3678  0.4897  0.4897  0.4728  0.3410
  0.4475  0.4475  0.1544  0.0697  0.1074  0.2586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.06848722
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65065.42078693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.11553919
  PAW double counting   =     10750.70811562   -10775.32319329
  entropy T*S    EENTRO =        -0.06396401
  eigenvalues    EBANDS =     -1510.04958829
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.85571440 eV

  energy without entropy =     -232.79175039  energy(sigma->0) =     -232.82373240


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




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


    POTLOK:  cpu time      0.2909: real time      0.2940
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time      4.8379: real time      4.8841
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4459: real time      0.4495
    MIXING:  cpu time      0.0226: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time      5.6020: real time      5.6551

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1063912E-03  (-0.4763783E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4095081 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.611166     -2.053879 electrons x Angstroem
 Tr[quadrupol]     -2570.419101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148561 eV
 added-field ion interaction         17.020996 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91668E-01    rms(broyden)= 0.91668E-01
  rms(prec ) = 0.10205E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7757
 12.6455 12.6455  5.6280  5.6280  2.3440  2.3440  1.2759  1.2759  1.7608  1.7608
  1.6835  1.3943  1.3943  1.0388  1.0388  0.9301  0.8798  0.8798  0.7623  0.7623
  0.7414  0.7414  0.6813  0.6813  0.4384  0.4384  0.3678  0.3678  0.0697  0.1544
  0.3410  0.4780  0.4780  0.4706  0.4497  0.4497  0.2803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.07329658
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65065.40398373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.11486685
  PAW double counting   =     10750.72217191   -10775.33728397
  entropy T*S    EENTRO =        -0.06431933
  eigenvalues    EBANDS =     -1510.07024519
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.85582079 eV

  energy without entropy =     -232.79150146  energy(sigma->0) =     -232.82366113


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




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


    POTLOK:  cpu time      0.2947: real time      0.2969
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      6.1374: real time      6.1936
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4471: real time      0.4508
    MIXING:  cpu time      0.0227: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time      6.9042: real time      6.9666

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.5494698E-03  (-0.5760792E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4107612 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.610674     -2.052224 electrons x Angstroem
 Tr[quadrupol]     -2570.410644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148321 eV
 added-field ion interaction         17.007279 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86625E-01    rms(broyden)= 0.86625E-01
  rms(prec ) = 0.96004E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8257
 12.4783 12.4783  5.9506  5.9506  1.9706  1.9706  2.2020  2.2020  2.1480  1.6951
  1.6951  1.3789  1.3789  1.0465  1.0465  1.0364  1.0364  0.9552  0.8857  0.8857
  0.7801  0.7801  0.7026  0.7026  0.6947  0.6947  0.3678  0.3678  0.5655  0.5655
  0.0697  0.1544  0.3410  0.5179  0.5179  0.4853  0.3840  0.2935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.05981976
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65065.30432329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.11395431
  PAW double counting   =     10751.08833445   -10775.70379190
  entropy T*S    EENTRO =        -0.06177574
  eigenvalues    EBANDS =     -1510.15716500
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.85527132 eV

  energy without entropy =     -232.79349558  energy(sigma->0) =     -232.82438345


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




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


    POTLOK:  cpu time      0.2885: real time      0.2923
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      6.2252: real time      6.2841
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4489: real time      0.4528
    MIXING:  cpu time      0.0248: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time      6.9912: real time      7.0580

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1798382E-01  (-0.1313800E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4017973 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.619460     -2.081752 electrons x Angstroem
 Tr[quadrupol]     -2570.473324

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152620 eV
 added-field ion interaction         17.251983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13063E+00    rms(broyden)= 0.13063E+00
  rms(prec ) = 0.14772E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8144
 12.5140 12.5140  5.9049  5.9049  2.3307  2.3307  2.2753  2.2753  1.8574  1.7405
  1.7405  1.4210  1.4210  1.1824  1.1824  1.0200  1.0200  0.8876  0.8876  0.9195
  0.8054  0.8054  0.7071  0.7071  0.6927  0.6927  0.5721  0.5721  0.3678  0.3678
  0.0697  0.1544  0.5453  0.5453  0.4787  0.3410  0.3611  0.3611  0.2863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.30022407
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65062.35650347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.07192796
  PAW double counting   =     10755.05255134   -10779.66967641
  entropy T*S    EENTRO =        -0.07800391
  eigenvalues    EBANDS =     -1513.30345079
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.87325514 eV

  energy without entropy =     -232.79525123  energy(sigma->0) =     -232.83425319


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




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


    POTLOK:  cpu time      0.2908: real time      0.2929
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      6.7027: real time      6.7654
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4476: real time      0.4523
    MIXING:  cpu time      0.0244: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time      7.4679: real time      7.5377

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.6762355E-02  (-0.9964980E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4076773 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.616666     -2.072360 electrons x Angstroem
 Tr[quadrupol]     -2570.416920

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.151246 eV
 added-field ion interaction         17.174149 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10406E+00    rms(broyden)= 0.10406E+00
  rms(prec ) = 0.11597E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8008
 12.4835 12.4835  6.0549  6.0549  2.4975  2.4975  2.3012  2.3012  1.7734  1.7734
  1.8048  1.3907  1.3907  1.2541  1.2541  1.0175  1.0175  0.9560  0.8892  0.8892
  0.7709  0.7709  0.7559  0.7559  0.6776  0.6776  0.5898  0.5898  0.3678  0.3678
  0.0697  0.1544  0.5411  0.5411  0.4600  0.4409  0.4409  0.3410  0.3454  0.2902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.22376452
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65061.30669088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.06128000
  PAW double counting   =     10755.27782345   -10779.89533592
  entropy T*S    EENTRO =        -0.06664796
  eigenvalues    EBANDS =     -1514.27036210
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.86649279 eV

  energy without entropy =     -232.79984482  energy(sigma->0) =     -232.83316881


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




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


    POTLOK:  cpu time      0.2909: real time      0.2929
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      7.6828: real time      7.7529
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4476: real time      0.4511
    MIXING:  cpu time      0.0241: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time      8.4479: real time      8.5237

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.3563447E-03  (-0.1586274E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4050289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.620514     -2.085293 electrons x Angstroem
 Tr[quadrupol]     -2570.428851

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153140 eV
 added-field ion interaction         17.281326 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11620E+00    rms(broyden)= 0.11620E+00
  rms(prec ) = 0.13098E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8456
 12.7348 12.7348  6.3397  6.3397  2.9647  2.9647  2.2834  2.2834  1.9609  1.9609
  1.4045  1.4045  1.6731  1.3685  1.3685  1.0562  1.0562  0.9006  0.9006  0.7548
  0.7548  0.8816  0.8255  0.8255  0.6244  0.6244  0.7126  0.7126  0.6790  0.6790
  0.3678  0.3678  0.0697  0.1544  0.5464  0.5464  0.4875  0.3410  0.3630  0.3630
  0.2878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.32904775
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65059.30789237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.03696704
  PAW double counting   =     10753.26901053   -10777.88369667
  entropy T*S    EENTRO =        -0.07412993
  eigenvalues    EBANDS =     -1516.34583156
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.86684913 eV

  energy without entropy =     -232.79271920  energy(sigma->0) =     -232.82978416


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




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


    POTLOK:  cpu time      0.2897: real time      0.2920
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      6.6351: real time      6.6914
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4498: real time      0.4537
    MIXING:  cpu time      0.0245: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time      7.4016: real time      7.4644

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.8623934E-02  (-0.4859896E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4069911 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.623927     -2.096764 electrons x Angstroem
 Tr[quadrupol]     -2570.425880

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.154829 eV
 added-field ion interaction         17.376389 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10416E+00    rms(broyden)= 0.10416E+00
  rms(prec ) = 0.11822E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8689
 13.2159 13.2159  6.4763  6.4763  3.2380  3.2380  2.2554  2.2554  1.9397  1.9397
  1.3933  1.3933  1.7227  1.4629  1.4629  1.0500  1.0500  0.9416  0.9416  0.8912
  0.8912  0.9294  0.6074  0.6074  0.7724  0.7454  0.7454  0.7211  0.6842  0.6842
  0.3678  0.3678  0.6123  0.6123  0.0697  0.1544  0.5001  0.5001  0.3410  0.3794
  0.3513  0.2880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.42242090
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65056.61786872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       426.00312853
  PAW double counting   =     10750.52707979   -10775.13858961
  entropy T*S    EENTRO =        -0.07560995
  eigenvalues    EBANDS =     -1519.08846223
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.85822520 eV

  energy without entropy =     -232.78261525  energy(sigma->0) =     -232.82042022


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




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


    POTLOK:  cpu time      0.2899: real time      0.2920
    SETDIJ:  cpu time      0.0019: real time      0.0019
     EDDAV:  cpu time      6.6171: real time      6.6730
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4527: real time      0.4567
    MIXING:  cpu time      0.0237: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time      7.3857: real time      7.4478

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3980284E-02  (-0.9180420E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4086222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.627302     -2.108106 electrons x Angstroem
 Tr[quadrupol]     -2570.448748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.156509 eV
 added-field ion interaction         17.470387 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94414E-01    rms(broyden)= 0.94414E-01
  rms(prec ) = 0.10715E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9200
 13.7227 13.7227  6.4620  6.4620  4.0122  4.0122  2.1767  2.1767  2.0860  2.0860
  1.4854  1.4854  1.7298  1.5750  1.5750  1.0650  1.0650  1.0199  1.0199  0.9055
  0.9055  0.9324  0.8131  0.8131  0.6137  0.6137  0.7360  0.7360  0.6570  0.6570
  0.6695  0.6695  0.3678  0.3678  0.0697  0.1544  0.5455  0.5455  0.4886  0.3410
  0.3712  0.3575  0.2880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.51473945
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65055.43706307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.99471905
  PAW double counting   =     10751.34615168   -10775.95782646
  entropy T*S    EENTRO =        -0.07331320
  eigenvalues    EBANDS =     -1520.35132844
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.85424491 eV

  energy without entropy =     -232.78093171  energy(sigma->0) =     -232.81758831


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




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


    POTLOK:  cpu time      0.2870: real time      0.2891
    SETDIJ:  cpu time      0.0042: real time      0.0043
     EDDAV:  cpu time      6.3002: real time      6.3537
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4441: real time      0.4475
    MIXING:  cpu time      0.0250: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time      7.0612: real time      7.1206

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1444984E-01  (-0.5175748E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4187782 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.634101     -2.130954 electrons x Angstroem
 Tr[quadrupol]     -2570.439821

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159920 eV
 added-field ion interaction         17.659728 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31238E-01    rms(broyden)= 0.31237E-01
  rms(prec ) = 0.36222E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9089
 13.9967 13.9967  6.5444  6.5444  4.1036  4.1036  2.2596  2.1148  2.1148  2.0953
  1.5084  1.5084  1.7148  1.5746  1.5746  1.1262  1.1262  1.0224  1.0224  0.9015
  0.9015  0.9141  0.8102  0.8102  0.6159  0.6159  0.7361  0.7361  0.6756  0.6756
  0.6539  0.6539  0.3678  0.3678  0.0697  0.1544  0.5325  0.5325  0.4768  0.3824
  0.3824  0.2879  0.3410  0.3422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.70067034
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65050.52797103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.95762114
  PAW double counting   =     10751.33462240   -10775.94648386
  entropy T*S    EENTRO =        -0.06253688
  eigenvalues    EBANDS =     -1525.40539327
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.83979507 eV

  energy without entropy =     -232.77725819  energy(sigma->0) =     -232.80852663


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




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


    POTLOK:  cpu time      0.2881: real time      0.2902
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      6.3429: real time      6.3982
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4477: real time      0.4514
    MIXING:  cpu time      0.0254: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time      7.1063: real time      7.1678

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2810303E-02  (-0.3641207E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4202595 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.639271     -2.148329 electrons x Angstroem
 Tr[quadrupol]     -2570.476478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.162538 eV
 added-field ion interaction         17.803720 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29264E-01    rms(broyden)= 0.29264E-01
  rms(prec ) = 0.33710E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0054
 13.4385 13.4385  7.1894  7.1894  4.2486  4.2486  2.6005  1.5483  1.5483  2.0003
  2.0003  1.6807  1.6807  0.9585  0.9585  1.1818  1.1818  1.0692  0.9266  0.9266
  0.6263  0.6263  0.8674  0.8674  0.0828  0.1395  0.3793  0.3793  0.2969  0.2969
  0.2717  0.6893  0.6893  0.7262  0.3990  0.5537  0.5537  0.5842  0.5842  0.5871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.84204378
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65048.78380350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.94626614
  PAW double counting   =     10751.02856563   -10775.64021647
  entropy T*S    EENTRO =        -0.06364553
  eigenvalues    EBANDS =     -1527.27587091
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.83698477 eV

  energy without entropy =     -232.77333923  energy(sigma->0) =     -232.80516200


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




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


    POTLOK:  cpu time      0.2847: real time      0.2873
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time      6.7382: real time      6.7950
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4505: real time      0.4547
    MIXING:  cpu time      0.0236: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time      7.5022: real time      7.5659

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.5698294E-02  (-0.1838523E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4257181 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.652385     -2.192399 electrons x Angstroem
 Tr[quadrupol]     -2570.600697

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.169275 eV
 added-field ion interaction         18.168940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20960E-01    rms(broyden)= 0.20960E-01
  rms(prec ) = 0.23202E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1150
 15.6256 15.6256  7.3890  7.3890  4.5006  4.5006  2.6756  1.5440  1.5440  2.0596
  2.0596  1.6953  1.3676  1.3676  1.1021  1.1021  1.1654  1.1654  0.9920  0.9920
  0.8715  0.8715  0.6258  0.6258  0.0829  0.1395  0.3766  0.3766  0.2619  0.3049
  0.3049  0.4120  0.6802  0.6802  0.5927  0.5927  0.5369  0.5369  0.6605  0.6605
  0.6585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.20052629
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65046.07135847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.93378694
  PAW double counting   =     10750.16611745   -10774.78000448
  entropy T*S    EENTRO =        -0.05470063
  eigenvalues    EBANDS =     -1530.33532966
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.83128647 eV

  energy without entropy =     -232.77658584  energy(sigma->0) =     -232.80393616


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




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


    POTLOK:  cpu time      0.2877: real time      0.2896
    SETDIJ:  cpu time      0.0016: real time      0.0017
     EDDAV:  cpu time      6.4984: real time      6.5530
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.4444: real time      0.4480
    MIXING:  cpu time      0.0253: real time      0.0255
    --------------------------------------------
      LOOP:  cpu time      7.2581: real time      7.3183

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.4231837E-02  (-0.6767013E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4278523 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.667084     -2.241795 electrons x Angstroem
 Tr[quadrupol]     -2570.748286

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.176989 eV
 added-field ion interaction         18.578295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18678E-01    rms(broyden)= 0.18678E-01
  rms(prec ) = 0.21287E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1378
 16.3375 16.3375  7.3807  7.3807  4.5232  4.5232  2.7852  2.3736  2.3736  1.5408
  1.5408  1.7517  1.2210  1.2210  1.2856  1.2856  1.1008  1.1008  1.0400  1.0400
  0.8604  0.8604  0.6112  0.6112  0.0863  0.1358  0.3811  0.3811  0.2434  0.2986
  0.2986  0.7359  0.7359  0.7123  0.7123  0.4195  0.5301  0.5301  0.5981  0.5981
  0.6774  0.6255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        39.60216796
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65043.76162866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.92047855
  PAW double counting   =     10748.05231323   -10772.66531276
  entropy T*S    EENTRO =        -0.05444227
  eigenvalues    EBANDS =     -1533.03030677
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.82705463 eV

  energy without entropy =     -232.77261236  energy(sigma->0) =     -232.79983350


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




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


    POTLOK:  cpu time      0.2868: real time      0.2890
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time      6.3563: real time      6.4092
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.4526: real time      0.4566
    MIXING:  cpu time      0.0247: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time      7.1257: real time      7.1851

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2907018E-02  (-0.3325157E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4241149 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.682426     -2.293353 electrons x Angstroem
 Tr[quadrupol]     -2570.930847

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.185223 eV
 added-field ion interaction         19.005570 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27352E-01    rms(broyden)= 0.27352E-01
  rms(prec ) = 0.29697E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1603
 16.8881 16.8881  7.5676  7.5676  4.7143  4.7143  2.7673  2.4125  2.4125  1.5351
  1.5351  1.8131  1.2791  1.2791  1.4555  1.2244  1.2244  1.0459  1.0459  0.8635
  0.8635  0.9817  0.6207  0.6207  0.8696  0.8696  0.0851  0.1373  0.3785  0.3785
  0.2678  0.2995  0.2995  0.7059  0.7059  0.3905  0.5389  0.5389  0.7099  0.6035
  0.6035  0.5943  0.5943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.02120814
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65042.96009486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.91904905
  PAW double counting   =     10746.16391571   -10770.77543051
  entropy T*S    EENTRO =        -0.06366766
  eigenvalues    EBANDS =     -1534.23880358
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.82414762 eV

  energy without entropy =     -232.76047996  energy(sigma->0) =     -232.79231379


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




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


    POTLOK:  cpu time      0.2864: real time      0.2892
    SETDIJ:  cpu time      0.0049: real time      0.0050
     EDDAV:  cpu time      6.7136: real time      6.7691
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4473: real time      0.4511
    MIXING:  cpu time      0.0239: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time      7.4768: real time      7.5391

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3349424E-02  (-0.3450030E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4241939 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.701343     -2.356926 electrons x Angstroem
 Tr[quadrupol]     -2571.160211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.195635 eV
 added-field ion interaction         19.532419 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28756E-01    rms(broyden)= 0.28756E-01
  rms(prec ) = 0.31113E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1921
 17.5146 17.5146  7.7128  7.7128  4.8805  4.8805  2.8712  2.5430  2.5430  1.5263
  1.5263  2.0671  1.4181  1.4181  1.1884  1.1884  1.1799  1.1799  1.0767  1.0767
  0.9127  0.9127  0.9676  0.6129  0.6129  0.8288  0.8288  0.0852  0.3764  0.3764
  0.1372  0.3016  0.3016  0.2662  0.7161  0.7161  0.3998  0.5404  0.5404  0.6280
  0.6280  0.5646  0.5646  0.6152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        40.53764543
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65042.32915015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.92510801
  PAW double counting   =     10748.74396728   -10773.35780874
  entropy T*S    EENTRO =        -0.05984864
  eigenvalues    EBANDS =     -1535.39038749
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.82079819 eV

  energy without entropy =     -232.76094955  energy(sigma->0) =     -232.79087387


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




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


    POTLOK:  cpu time      0.2864: real time      0.2886
    SETDIJ:  cpu time      0.0043: real time      0.0043
     EDDAV:  cpu time      6.2193: real time      6.2716
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4498: real time      0.4565
    MIXING:  cpu time      0.0246: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time      6.9849: real time      7.0464

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2837782E-02  (-0.2267123E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4220581 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.722300     -2.427353 electrons x Angstroem
 Tr[quadrupol]     -2571.394557

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207501 eV
 added-field ion interaction         20.116059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25389E-01    rms(broyden)= 0.25389E-01
  rms(prec ) = 0.27904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8159
 11.2605  9.5082  9.5082  4.0118  4.0118  3.0483  3.0483  2.8420  1.0860  1.0860
  1.7043  1.7043  1.4400  1.4400  1.3268  1.3268  0.6641  0.6641  0.9588  0.9588
  0.0512  0.2773  0.2773  0.2323  0.2323  0.7721  0.7721  0.8881  0.8881  0.9088
  0.4215  0.4215  0.4144  0.6951  0.6951  0.6650  0.6650  0.5648  0.5648  0.6291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.10941984
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65041.00922683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.92925633
  PAW double counting   =     10750.65709247   -10775.27120292
  entropy T*S    EENTRO =        -0.06150915
  eigenvalues    EBANDS =     -1537.28146625
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81796041 eV

  energy without entropy =     -232.75645126  energy(sigma->0) =     -232.78720584


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




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


    POTLOK:  cpu time      0.2860: real time      0.2892
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      6.8350: real time      6.8951
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.4494: real time      0.4540
    MIXING:  cpu time      0.0232: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time      7.5972: real time      7.6651

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.2177573E-02  (-0.3289114E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4201601 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.742871     -2.496484 electrons x Angstroem
 Tr[quadrupol]     -2571.605010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.219488 eV
 added-field ion interaction         20.688971 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18910E-01    rms(broyden)= 0.18910E-01
  rms(prec ) = 0.22468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8735
 13.3444  9.4326  9.4326  3.9499  3.9499  3.6430  3.6430  2.7745  1.0014  1.0014
  1.5333  1.5333  1.5182  1.5182  1.3726  1.3726  0.8343  0.8343  0.3123  0.3123
  0.0417  0.9530  0.9530  0.8170  0.8170  0.2336  0.2336  0.9901  0.9901  0.4205
  0.4205  0.8256  0.8256  0.4105  0.5433  0.5433  0.7515  0.7515  0.6351  0.6706
  0.6706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        41.67034412
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65038.80738548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.91838073
  PAW double counting   =     10748.88560193   -10773.49652531
  entropy T*S    EENTRO =        -0.06827358
  eigenvalues    EBANDS =     -1540.02760132
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81578284 eV

  energy without entropy =     -232.74750926  energy(sigma->0) =     -232.78164605


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




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


    POTLOK:  cpu time      0.2907: real time      0.2929
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      6.2956: real time      6.3481
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4466: real time      0.4505
    MIXING:  cpu time      0.0241: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time      7.0590: real time      7.1178

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5566777E-05  (-0.2513400E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4167824 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.762572     -2.562693 electrons x Angstroem
 Tr[quadrupol]     -2571.827974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.231285 eV
 added-field ion interaction         21.237656 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35090E-01    rms(broyden)= 0.35090E-01
  rms(prec ) = 0.41698E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8956
 13.3606  9.9564  9.9564  3.9146  3.9146  3.9825  3.9825  2.4199  1.9348  1.6027
  1.6027  0.9339  0.9339  1.5187  1.5187  0.9085  0.9085  1.1810  1.1810  0.3195
  0.3195  0.0416  0.7978  0.7978  0.2343  0.2343  0.9762  0.9762  0.4573  0.4573
  0.9257  0.9257  0.7861  0.7861  0.3972  0.5477  0.5477  0.6587  0.6587  0.6728
  0.6922  0.6922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.20723238
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65037.55459542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.91272632
  PAW double counting   =     10749.95497111   -10774.56566582
  entropy T*S    EENTRO =        -0.07380070
  eigenvalues    EBANDS =     -1541.80632123
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81577727 eV

  energy without entropy =     -232.74197658  energy(sigma->0) =     -232.77887692


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




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


    POTLOK:  cpu time      0.2918: real time      0.2938
    SETDIJ:  cpu time      0.0023: real time      0.0023
     EDDAV:  cpu time      6.7315: real time      6.7892
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4418: real time      0.4453
    MIXING:  cpu time      0.0235: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time      7.4914: real time      7.5546

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1186569E-02  (-0.2024532E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4174483 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.777019     -2.611243 electrons x Angstroem
 Tr[quadrupol]     -2571.981216

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.240131 eV
 added-field ion interaction         21.640003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22000E-01    rms(broyden)= 0.22000E-01
  rms(prec ) = 0.27106E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9329
 12.7937 10.9409 10.9409  3.9596  3.9596  4.4337  4.4337  2.7684  1.8928  1.8928
  0.8994  0.8994  1.4855  1.4855  1.4142  1.4142  0.9135  0.9135  0.0403  0.3211
  0.3211  0.2334  0.2334  0.8177  0.8177  1.0024  0.9707  0.9707  0.8174  0.8174
  0.8878  0.8878  0.4396  0.4396  0.4111  0.7728  0.6983  0.6983  0.6739  0.6739
  0.5112  0.6322  0.5830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.60073340
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65036.46399453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.91411341
  PAW double counting   =     10751.58149341   -10776.19299995
  entropy T*S    EENTRO =        -0.06966648
  eigenvalues    EBANDS =     -1543.29394606
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81459070 eV

  energy without entropy =     -232.74492423  energy(sigma->0) =     -232.77975746


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




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


    POTLOK:  cpu time      0.2886: real time      0.2907
    SETDIJ:  cpu time      0.0018: real time      0.0019
     EDDAV:  cpu time      6.0516: real time      6.1038
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4575: real time      0.4611
    MIXING:  cpu time      0.0264: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time      6.8264: real time      6.8847

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.1553277E-02  (-0.2516842E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4210937 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.794161     -2.668851 electrons x Angstroem
 Tr[quadrupol]     -2572.130581

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.250843 eV
 added-field ion interaction         22.117410 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14440E-01    rms(broyden)= 0.14439E-01
  rms(prec ) = 0.15923E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9737
 14.0026 14.0026  8.5324  3.9922  3.9922  4.4074  4.4074  2.8014  2.1959  2.1959
  1.1120  1.1120  1.5734  1.5734  1.5919  1.0191  1.0191  0.6625  0.6625  0.0351
  0.2865  0.2865  1.1910  0.2359  0.2359  1.0717  0.9167  0.9167  0.4333  0.4333
  0.3752  0.7724  0.7724  0.8136  0.8136  0.9245  0.9245  0.5283  0.5283  0.6700
  0.6700  0.6295  0.7612  0.7612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.06742838
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65033.48763919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.90005242
  PAW double counting   =     10751.13147190   -10775.74208776
  entropy T*S    EENTRO =        -0.06406608
  eigenvalues    EBANDS =     -1546.72787319
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81303743 eV

  energy without entropy =     -232.74897134  energy(sigma->0) =     -232.78100438


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




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


    POTLOK:  cpu time      0.2865: real time      0.2887
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      6.4652: real time      6.5189
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.4476: real time      0.4517
    MIXING:  cpu time      0.0255: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time      7.2288: real time      7.2892

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2562148E-03  (-0.3022704E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4212119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.796149     -2.675532 electrons x Angstroem
 Tr[quadrupol]     -2572.150425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.252101 eV
 added-field ion interaction         22.172779 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14138E-01    rms(broyden)= 0.14137E-01
  rms(prec ) = 0.15765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5917
  8.2686  8.2686  4.6276  3.7124  2.5907  2.5907  3.0847  2.4557  2.1129  2.1129
  1.3245  1.3245  1.4357  1.4357  1.2705  1.2705  1.1649  1.1649  0.0354  0.3105
  0.3105  0.6301  0.6301  0.9324  0.9324  0.8765  0.8765  0.6625  0.6625  0.7204
  0.7204  0.3585  0.3585  0.8213  0.7530  0.7530  0.5395  0.5395  0.4877  0.5393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.12153942
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65032.96029104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.89076303
  PAW double counting   =     10750.96702290   -10775.57771593
  entropy T*S    EENTRO =        -0.06430592
  eigenvalues    EBANDS =     -1547.29946975
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81278121 eV

  energy without entropy =     -232.74847529  energy(sigma->0) =     -232.78062825


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




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


    POTLOK:  cpu time      0.2810: real time      0.2868
    SETDIJ:  cpu time      0.0043: real time      0.0044
     EDDAV:  cpu time      5.8864: real time      5.9366
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4594: real time      0.4632
    MIXING:  cpu time      0.0230: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time      6.6547: real time      6.7148

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.7437935E-02  (-0.2167856E-02)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4133376 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.783132     -2.631785 electrons x Angstroem
 Tr[quadrupol]     -2572.037955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.243924 eV
 added-field ion interaction         21.810243 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84024E-01    rms(broyden)= 0.84024E-01
  rms(prec ) = 0.95606E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5970
  8.5219  8.5219  4.6037  3.8766  2.6729  2.6729  2.9763  2.5716  2.2151  2.2151
  1.3837  1.3837  1.4788  1.4788  1.1503  1.1503  1.2630  1.2630  0.0299  0.2261
  0.2261  0.6279  0.6279  0.4258  0.4258  0.9384  0.9384  0.8545  0.8545  0.8743
  0.8743  0.7245  0.7245  0.6431  0.6431  0.4156  0.5188  0.5188  0.7767  0.6248
  0.5654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.76718038
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65034.72664862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.88655589
  PAW double counting   =     10748.24458740   -10772.85384086
  entropy T*S    EENTRO =        -0.08334231
  eigenvalues    EBANDS =     -1545.16438711
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.82021914 eV

  energy without entropy =     -232.73687683  energy(sigma->0) =     -232.77854799


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




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


    POTLOK:  cpu time      0.2881: real time      0.2903
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time      6.2072: real time      6.2595
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4504: real time      0.4539
    MIXING:  cpu time      0.0229: real time      0.0230
    --------------------------------------------
      LOOP:  cpu time      6.9721: real time      7.0303

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.1144815E-02  (-0.3806265E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4138100 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.783328     -2.632444 electrons x Angstroem
 Tr[quadrupol]     -2572.041601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.244046 eV
 added-field ion interaction         21.815704 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75246E-01    rms(broyden)= 0.75246E-01
  rms(prec ) = 0.85800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6116
  8.9616  8.9616  4.5534  3.8893  2.6240  2.6240  2.8442  2.8442  2.0572  2.0572
  1.4585  1.4585  1.9418  1.7127  1.7127  1.0390  1.0390  0.0274  0.6504  0.6504
  0.2277  0.2277  0.4562  0.4562  1.1395  1.0040  1.0040  0.8263  0.8263  0.6148
  0.6148  0.8462  0.8462  0.6890  0.6890  0.4271  0.5081  0.5081  0.7329  0.6906
  0.6906  0.5549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        42.77251904
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65034.89146526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.89015988
  PAW double counting   =     10748.24747381   -10772.85712143
  entropy T*S    EENTRO =        -0.08118196
  eigenvalues    EBANDS =     -1545.00913448
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81907433 eV

  energy without entropy =     -232.73789236  energy(sigma->0) =     -232.77848335


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




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


    POTLOK:  cpu time      0.2867: real time      0.2892
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      6.3041: real time      6.3570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4402: real time      0.4441
    MIXING:  cpu time      0.0251: real time      0.0253
    --------------------------------------------
      LOOP:  cpu time      7.0603: real time      7.1199

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5290063E-02  (-0.9016997E-03)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4210569 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.797805     -2.681096 electrons x Angstroem
 Tr[quadrupol]     -2572.161333

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.253150 eV
 added-field ion interaction         22.218891 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30812E-01    rms(broyden)= 0.30812E-01
  rms(prec ) = 0.34237E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6647
  9.6725  9.6725  4.1565  4.1565  3.4506  2.6870  2.6870  2.8299  2.8299  2.0962
  2.0962  1.4512  1.4512  1.5289  1.5289  1.1903  1.1903  1.3134  0.0297  0.6448
  0.6448  0.2468  0.2468  0.4374  0.4374  1.0085  1.0085  0.8456  0.8456  0.7082
  0.7082  0.4268  0.5257  0.5257  0.6199  0.6199  0.8006  0.8006  0.8274  0.7443
  0.7443  0.5718  0.5718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.16660228
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65031.95615496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.88010852
  PAW double counting   =     10748.84398435   -10773.45544696
  entropy T*S    EENTRO =        -0.06817457
  eigenvalues    EBANDS =     -1548.33437902
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81378427 eV

  energy without entropy =     -232.74560970  energy(sigma->0) =     -232.77969698


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




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


    POTLOK:  cpu time      0.2897: real time      0.2923
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time      6.1060: real time      6.1588
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4445: real time      0.4484
    MIXING:  cpu time      0.0245: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time      6.8705: real time      6.9301

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.7379038E-03  (-0.7876654E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4209370 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.817163     -2.746148 electrons x Angstroem
 Tr[quadrupol]     -2572.363843

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.265584 eV
 added-field ion interaction         22.757993 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21464E-01    rms(broyden)= 0.21464E-01
  rms(prec ) = 0.24513E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7436
 11.3176 11.3176  4.1424  4.1424  3.8352  2.7489  2.7489  3.1509  2.6802  2.1197
  2.1197  1.5027  1.5027  1.6471  1.3768  1.3768  1.3087  1.3087  0.0335  0.2450
  0.2450  0.6145  0.6145  0.4504  0.4504  0.9538  0.9538  1.0003  1.0003  0.8079
  0.8079  0.4280  0.7802  0.7802  0.6868  0.6868  0.7060  0.7060  0.6078  0.6078
  0.5298  0.5298  0.5729  0.5729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        43.69327040
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65029.85308564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.87159684
  PAW double counting   =     10749.27847571   -10773.89042841
  entropy T*S    EENTRO =        -0.06908938
  eigenvalues    EBANDS =     -1550.95346198
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81304636 eV

  energy without entropy =     -232.74395698  energy(sigma->0) =     -232.77850167


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




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


    POTLOK:  cpu time      0.2882: real time      0.2907
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time      6.4876: real time      6.5420
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4464: real time      0.4504
    MIXING:  cpu time      0.0253: real time      0.0255
    --------------------------------------------
      LOOP:  cpu time      7.2513: real time      7.3124

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.2309176E-03  (-0.3322556E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4227776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.835689     -2.808407 electrons x Angstroem
 Tr[quadrupol]     -2572.558199

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.277763 eV
 added-field ion interaction         23.273945 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15424E-01    rms(broyden)= 0.15424E-01
  rms(prec ) = 0.16887E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7410
 16.0048  5.0324  5.0324  3.7731  2.7579  2.7579  3.0723  2.0268  2.0268  2.1851
  2.1851  1.5324  1.5324  1.3820  1.3820  1.4542  1.1369  1.1369  0.0288  0.7036
  0.7036  0.4399  0.4399  0.2206  0.2206  0.9693  0.9203  0.9203  0.8250  0.8250
  0.3456  0.6670  0.6670  0.7050  0.7050  0.6689  0.6689  0.5225  0.5225  0.5411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.19704372
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65027.74253470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86558811
  PAW double counting   =     10749.71286721   -10774.32518657
  entropy T*S    EENTRO =        -0.06468207
  eigenvalues    EBANDS =     -1553.56558723
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81281544 eV

  energy without entropy =     -232.74813338  energy(sigma->0) =     -232.78047441


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




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


    POTLOK:  cpu time      0.2870: real time      0.2889
    SETDIJ:  cpu time      0.0026: real time      0.0027
     EDDAV:  cpu time      6.0637: real time      6.1148
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.4497: real time      0.4533
    MIXING:  cpu time      0.0239: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time      6.8273: real time      6.8841

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2442161E-03  (-0.1861423E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4219376 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.848679     -2.852062 electrons x Angstroem
 Tr[quadrupol]     -2572.696359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.286465 eV
 added-field ion interaction         23.635731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13051E-01    rms(broyden)= 0.13051E-01
  rms(prec ) = 0.14678E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7776
 17.2280  4.9712  4.9712  4.0658  2.7294  2.7294  3.1535  2.0351  2.0351  2.1979
  2.1979  1.5475  1.5475  1.7279  1.6059  1.3813  1.3813  1.0457  1.0457  0.0394
  0.1809  0.1809  0.7078  0.7078  0.4586  0.4586  0.9579  0.9579  0.7829  0.7829
  0.9098  0.3670  0.7311  0.7311  0.6922  0.6922  0.5312  0.5312  0.6650  0.6650
  0.5546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.55012693
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65026.42407144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86178379
  PAW double counting   =     10749.56566276   -10774.17699324
  entropy T*S    EENTRO =        -0.06615821
  eigenvalues    EBANDS =     -1555.23308634
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81305966 eV

  energy without entropy =     -232.74690145  energy(sigma->0) =     -232.77998056


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




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


    POTLOK:  cpu time      0.2904: real time      0.2926
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time      6.3456: real time      6.3992
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4431: real time      0.4469
    MIXING:  cpu time      0.0240: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time      7.1066: real time      7.1664

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5961716E-03  (-0.2470130E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4205717 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.857369     -2.881266 electrons x Angstroem
 Tr[quadrupol]     -2572.790951

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.292362 eV
 added-field ion interaction         23.877749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16932E-01    rms(broyden)= 0.16932E-01
  rms(prec ) = 0.19393E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9264
 22.9078  5.3593  5.3593  3.9159  2.7403  2.7403  3.1254  2.2062  2.2062  2.2995
  2.2995  1.6756  1.6756  1.7754  1.6017  1.3805  1.3805  1.1989  0.0214  0.9921
  0.9921  0.7123  0.7123  0.4393  0.4393  0.2175  0.2175  0.9692  0.9692  0.8253
  0.8253  0.7375  0.7375  0.6213  0.6213  0.3937  0.6699  0.6699  0.5489  0.5489
  0.6466  0.5311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.78624839
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65025.70292629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.86192351
  PAW double counting   =     10749.03633052   -10773.64647485
  entropy T*S    EENTRO =        -0.06777600
  eigenvalues    EBANDS =     -1556.19065719
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81365583 eV

  energy without entropy =     -232.74587983  energy(sigma->0) =     -232.77976783


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




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


    POTLOK:  cpu time      0.2903: real time      0.2924
    SETDIJ:  cpu time      0.0015: real time      0.0016
     EDDAV:  cpu time      6.6302: real time      6.6855
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4475: real time      0.4511
    MIXING:  cpu time      0.0239: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time      7.3940: real time      7.4552

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.4565777E-04  (-0.1573709E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4225810 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.861756     -2.896007 electrons x Angstroem
 Tr[quadrupol]     -2572.819268

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.295361 eV
 added-field ion interaction         23.999914 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72522E-02    rms(broyden)= 0.72521E-02
  rms(prec ) = 0.80359E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9855
 24.9081  5.6008  5.6008  4.1231  2.7218  2.7218  2.8638  2.7103  2.7103  2.1374
  2.1374  1.7151  1.7151  2.0767  1.8593  1.3339  1.3339  0.0293  0.1834  0.1834
  0.7162  0.7162  0.5041  0.5041  1.0141  1.0141  1.0799  1.0799  0.9966  0.3562
  0.5694  0.5694  0.7846  0.7846  0.7132  0.7132  0.8587  0.7249  0.7249  0.5558
  0.5558  0.5226  0.6527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        44.90541421
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65024.46112274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85595853
  PAW double counting   =     10748.76106663   -10773.37112360
  entropy T*S    EENTRO =        -0.06462586
  eigenvalues    EBANDS =     -1557.54885343
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81361017 eV

  energy without entropy =     -232.74898431  energy(sigma->0) =     -232.78129724


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




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


    POTLOK:  cpu time      0.2912: real time      0.2930
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      6.7996: real time      6.8565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.4537: real time      0.4580
    MIXING:  cpu time      0.0240: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time      7.5714: real time      7.6346

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.5040429E-03  (-0.2496031E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4208751 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866002     -2.910276 electrons x Angstroem
 Tr[quadrupol]     -2572.866025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.298279 eV
 added-field ion interaction         24.118160 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15651E-01    rms(broyden)= 0.15651E-01
  rms(prec ) = 0.17623E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0624
 28.7176  5.6020  5.6020  3.8225  2.7158  2.7158  3.2214  3.2214  2.6053  2.1140
  2.1140  2.2263  2.2263  1.5726  1.5726  1.2325  1.2325  1.1152  1.1152  1.1049
  1.1049  1.1219  0.6902  0.6902  0.0402  0.1768  0.1768  0.4697  0.4697  0.9096
  0.9096  0.3454  0.7628  0.7628  0.6284  0.6284  0.7423  0.7423  0.5627  0.5627
  0.4944  0.6601  0.6601  0.5822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.02074250
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65024.20905314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85661269
  PAW double counting   =     10748.82058488   -10773.43062355
  entropy T*S    EENTRO =        -0.06661867
  eigenvalues    EBANDS =     -1557.91543503
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81411422 eV

  energy without entropy =     -232.74749555  energy(sigma->0) =     -232.78080488


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




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


    POTLOK:  cpu time      0.2897: real time      0.2918
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      6.3686: real time      6.4235
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4457: real time      0.4494
    MIXING:  cpu time      0.0250: real time      0.0252
    --------------------------------------------
      LOOP:  cpu time      7.1318: real time      7.1926

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8690980E-04  (-0.2164496E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4223350 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868422     -2.918411 electrons x Angstroem
 Tr[quadrupol]     -2572.874168

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.299948 eV
 added-field ion interaction         24.185578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48241E-02    rms(broyden)= 0.48240E-02
  rms(prec ) = 0.53488E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0454
 28.1945  4.8262  4.8262  3.2881  2.4271  2.4271  2.4165  2.4165  2.4221  2.4221
  2.2941  1.4373  1.4373  1.9457  1.3211  1.3211  1.3869  1.3869  0.0420  0.9392
  0.9392  0.6595  0.6595  0.1563  0.5078  0.5078  0.2439  0.9966  0.9966  0.8161
  0.8161  0.3507  0.6224  0.6224  0.5409  0.5409  0.7163  0.6615  0.6615  0.6231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.08649103
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65023.42641283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85417939
  PAW double counting   =     10748.84410745   -10773.45442612
  entropy T*S    EENTRO =        -0.06344620
  eigenvalues    EBANDS =     -1558.76419611
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81402731 eV

  energy without entropy =     -232.75058110  energy(sigma->0) =     -232.78230421


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




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


    POTLOK:  cpu time      0.2873: real time      0.2893
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time      6.6889: real time      6.7445
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4451: real time      0.4491
    MIXING:  cpu time      0.0235: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time      7.4491: real time      7.5109

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1959097E-03  (-0.2860358E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4234354 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870887     -2.926693 electrons x Angstroem
 Tr[quadrupol]     -2572.879541

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.301653 eV
 added-field ion interaction         24.254210 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62298E-02    rms(broyden)= 0.62297E-02
  rms(prec ) = 0.72140E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0571
 28.5314  5.2001  4.3832  3.3212  3.3212  2.5069  2.5069  2.9877  2.2549  2.2549
  2.2334  1.9343  1.9343  1.3208  1.3208  1.3840  1.3840  0.0455  1.1802  0.9575
  0.9575  0.1421  0.6606  0.6606  0.4351  0.4351  0.9605  0.9605  0.6130  0.6130
  0.7986  0.7986  0.3049  0.3518  0.8649  0.7055  0.7055  0.5602  0.5955  0.6264
  0.6264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.15341790
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65022.66168121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85250995
  PAW double counting   =     10748.74970017   -10773.36007041
  entropy T*S    EENTRO =        -0.06080384
  eigenvalues    EBANDS =     -1559.59697187
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81422322 eV

  energy without entropy =     -232.75341938  energy(sigma->0) =     -232.78382130


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




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


    POTLOK:  cpu time      0.2866: real time      0.2885
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time      6.2971: real time      6.3504
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4459: real time      0.4496
    MIXING:  cpu time      0.0231: real time      0.0233
    --------------------------------------------
      LOOP:  cpu time      7.0565: real time      7.1158

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.7451425E-04  (-0.3128838E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4235568 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871532     -2.928860 electrons x Angstroem
 Tr[quadrupol]     -2572.874355

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.302100 eV
 added-field ion interaction         24.272171 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11454E-01    rms(broyden)= 0.11454E-01
  rms(prec ) = 0.12687E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0756
 28.5486  6.2184  3.8759  3.8759  3.8954  2.6234  2.6234  2.7489  2.3200  2.3200
  2.2391  2.0445  2.0445  1.1417  1.1417  1.4219  1.4219  0.0381  1.1799  1.0888
  1.0888  0.1560  1.0087  1.0087  0.5956  0.5956  0.5088  0.5088  0.6673  0.6673
  0.9590  0.3124  0.3660  0.6790  0.6790  0.7647  0.6874  0.6874  0.6330  0.6330
  0.5601  0.5964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17093194
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65022.45028270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85189696
  PAW double counting   =     10748.55388475   -10773.16411244
  entropy T*S    EENTRO =        -0.06089422
  eigenvalues    EBANDS =     -1559.82539811
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81429773 eV

  energy without entropy =     -232.75340351  energy(sigma->0) =     -232.78385062


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




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


    POTLOK:  cpu time      0.2887: real time      0.2909
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      6.7390: real time      6.7958
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4460: real time      0.4499
    MIXING:  cpu time      0.0244: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time      7.5014: real time      7.5646

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.2260601E-04  (-0.2306247E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4237077 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871603     -2.929099 electrons x Angstroem
 Tr[quadrupol]     -2572.862790

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.302149 eV
 added-field ion interaction         24.274149 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11349E-01    rms(broyden)= 0.11349E-01
  rms(prec ) = 0.12612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1068
 29.5981  6.2147  4.0238  4.0238  3.8965  2.8556  2.8556  2.7088  2.3183  2.3183
  2.2687  2.2687  1.1699  1.1699  1.7186  1.5454  1.5454  1.1413  1.1413  1.2587
  0.0588  0.0850  0.6520  0.6520  0.9700  0.9700  1.0361  1.0361  0.5252  0.5252
  0.3126  0.3126  0.9590  0.5599  0.5599  0.8310  0.7383  0.7383  0.6418  0.6418
  0.5570  0.5951  0.5951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17286074
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65022.30634218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85118999
  PAW double counting   =     10748.55280786   -10773.16315358
  entropy T*S    EENTRO =        -0.06086784
  eigenvalues    EBANDS =     -1559.97044621
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81427513 eV

  energy without entropy =     -232.75340728  energy(sigma->0) =     -232.78384120


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




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


    POTLOK:  cpu time      0.2878: real time      0.2898
    SETDIJ:  cpu time      0.0016: real time      0.0016
     EDDAV:  cpu time      6.2368: real time      6.2901
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4470: real time      0.4505
    MIXING:  cpu time      0.0238: real time      0.0240
    --------------------------------------------
      LOOP:  cpu time      6.9975: real time      7.0565

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.9267138E-04  (-0.3674469E-04)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4234605 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871566     -2.928976 electrons x Angstroem
 Tr[quadrupol]     -2572.846812

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.302124 eV
 added-field ion interaction         24.273133 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45698E-02    rms(broyden)= 0.45697E-02
  rms(prec ) = 0.53597E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1064
 29.8719  6.5659  4.0714  4.0714  3.9727  2.8216  2.8216  2.6773  2.3723  2.3723
  2.3165  2.3165  1.1682  1.1682  1.5336  1.5336  1.6145  1.2295  1.2295  1.3762
  0.0614  0.0892  0.4037  0.4037  0.6403  0.6403  0.8210  0.8210  1.0590  1.0590
  1.0185  1.0185  0.9903  0.5997  0.5997  0.3793  0.3793  0.8508  0.6165  0.6165
  0.5704  0.6044  0.6681  0.6681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17186997
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65022.15564642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85018022
  PAW double counting   =     10748.68946244   -10773.29995009
  entropy T*S    EENTRO =        -0.06158350
  eigenvalues    EBANDS =     -1560.11819116
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81418245 eV

  energy without entropy =     -232.75259895  energy(sigma->0) =     -232.78339070


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




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


    POTLOK:  cpu time      0.2856: real time      0.2883
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      6.3122: real time      6.3651
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4448: real time      0.4485
    MIXING:  cpu time      0.0249: real time      0.0251
    --------------------------------------------
      LOOP:  cpu time      7.0700: real time      7.1295

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1587989E-04  (-0.4305255E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4230808 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871563     -2.928965 electrons x Angstroem
 Tr[quadrupol]     -2572.818061

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.302122 eV
 added-field ion interaction         24.273044 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20666E-02    rms(broyden)= 0.20666E-02
  rms(prec ) = 0.24631E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8833
 21.5245  5.9757  3.8392  2.7436  2.7436  3.0216  2.7583  2.7583  2.2310  1.1983
  1.1983  1.6930  1.6930  1.6425  1.6425  1.5355  1.5355  1.3422  0.0419  0.7664
  0.7664  1.0159  1.0159  0.1508  0.5170  0.5170  0.5598  0.5598  1.1196  0.3102
  0.3920  0.4682  0.5958  0.5958  0.9646  0.6038  0.9022  0.7575  0.8165  0.8165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17178382
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65021.84025489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.84982345
  PAW double counting   =     10748.74385949   -10773.35422578
  entropy T*S    EENTRO =        -0.06277314
  eigenvalues    EBANDS =     -1560.43208736
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81419833 eV

  energy without entropy =     -232.75142519  energy(sigma->0) =     -232.78281176


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




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


    POTLOK:  cpu time      0.2827: real time      0.2851
    SETDIJ:  cpu time      0.0045: real time      0.0046
     EDDAV:  cpu time      6.5246: real time      6.5799
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4449: real time      0.4486
    MIXING:  cpu time      0.0238: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time      7.2812: real time      7.3429

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.3472315E-04  (-0.1657279E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4224819 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871731     -2.929531 electrons x Angstroem
 Tr[quadrupol]     -2572.785837

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.302239 eV
 added-field ion interaction         24.277731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18634E-02    rms(broyden)= 0.18634E-02
  rms(prec ) = 0.23435E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9246
 21.5764  7.1567  4.0293  3.2000  3.2000  2.6521  2.6521  3.0288  2.3496  1.1678
  1.1678  1.6910  1.6910  1.6509  1.6509  1.4971  1.4971  1.5848  0.0333  0.9455
  0.9455  0.1543  0.5629  0.5629  0.4845  0.4845  1.0130  1.0130  1.1087  0.2879
  0.9784  0.9784  0.4028  0.7643  0.7643  0.5361  0.6085  0.6085  0.7506  0.7506
  0.7285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17635416
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65021.47175961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.84967998
  PAW double counting   =     10748.70474812   -10773.31488667
  entropy T*S    EENTRO =        -0.06413586
  eigenvalues    EBANDS =     -1560.80390927
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81423306 eV

  energy without entropy =     -232.75009720  energy(sigma->0) =     -232.78216513


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




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


    POTLOK:  cpu time      0.2856: real time      0.2876
    SETDIJ:  cpu time      0.0045: real time      0.0045
     EDDAV:  cpu time      5.7146: real time      5.7644
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4444: real time      0.4478
    MIXING:  cpu time      0.0245: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time      6.4743: real time      6.5297

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.6740530E-04  (-0.2807533E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4226005 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.870711     -2.926102 electrons x Angstroem
 Tr[quadrupol]     -2572.710806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.301532 eV
 added-field ion interaction         24.249316 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13788E-02    rms(broyden)= 0.13787E-02
  rms(prec ) = 0.17781E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0143
 22.0985  9.9891  3.8644  3.6376  3.6376  2.6268  2.6268  3.0259  2.3596  2.2036
  1.2229  1.2229  1.6920  1.6920  1.5218  1.5218  1.6132  1.6132  0.0419  0.8931
  0.8931  0.1453  0.4836  0.4836  0.5794  0.5794  0.9046  0.9046  0.9594  0.9594
  1.0735  1.0735  1.0250  0.2974  0.3905  0.7955  0.7585  0.7585  0.5234  0.6485
  0.6485  0.6118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.14864600
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.95064923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85046139
  PAW double counting   =     10748.86357439   -10773.47385170
  entropy T*S    EENTRO =        -0.06388036
  eigenvalues    EBANDS =     -1561.29814223
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81416565 eV

  energy without entropy =     -232.75028529  energy(sigma->0) =     -232.78222547


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




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


    POTLOK:  cpu time      0.2868: real time      0.2889
    SETDIJ:  cpu time      0.0024: real time      0.0025
     EDDAV:  cpu time      5.9704: real time      6.0204
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4455: real time      0.4491
    MIXING:  cpu time      0.0244: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time      6.7301: real time      6.7863

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.9061757E-04  (-0.1072924E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4226057 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869730     -2.922805 electrons x Angstroem
 Tr[quadrupol]     -2572.630240

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.300852 eV
 added-field ion interaction         24.221990 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11458E-02    rms(broyden)= 0.11458E-02
  rms(prec ) = 0.14890E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0767
 22.5146 12.8811  3.8511  3.4650  3.4650  2.6364  2.6364  2.8085  2.8085  2.1865
  1.2078  1.2078  1.7592  1.7592  1.5657  1.5657  1.6116  1.6116  1.4166  0.0421
  0.8768  0.8768  0.1454  0.4686  0.4686  0.5779  0.5779  0.9691  0.9691  1.1393
  0.3029  1.0081  1.0081  0.3947  0.8336  0.8336  0.9161  0.5246  0.6282  0.6282
  0.7569  0.7569  0.6353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.12199894
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.55321993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85251566
  PAW double counting   =     10748.98035248   -10773.59074308
  entropy T*S    EENTRO =        -0.06370369
  eigenvalues    EBANDS =     -1561.67095152
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81407503 eV

  energy without entropy =     -232.75037135  energy(sigma->0) =     -232.78222319


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




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


    POTLOK:  cpu time      0.2903: real time      0.2923
    SETDIJ:  cpu time      0.0021: real time      0.0021
     EDDAV:  cpu time      4.8142: real time      4.8544
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4442: real time      0.4485
    MIXING:  cpu time      0.0244: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time      5.5758: real time      5.6224

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.4266748E-04  (-0.9434894E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4227113 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869308     -2.921387 electrons x Angstroem
 Tr[quadrupol]     -2572.564382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.300560 eV
 added-field ion interaction         24.210239 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10633E-02    rms(broyden)= 0.10633E-02
  rms(prec ) = 0.13389E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1541
 23.0142 15.3480  3.7990  3.7990  3.2780  3.2780  2.6605  2.6605  3.1224  2.2486
  1.2023  1.2023  1.8364  1.7808  1.7808  1.6671  1.6671  1.5267  1.5267  0.0429
  0.9197  0.9197  0.1388  1.2319  0.9583  0.9583  0.4829  0.4829  0.5628  0.5628
  1.1292  0.3057  0.9792  0.9792  0.3948  0.8030  0.8030  0.5277  0.7663  0.7663
  0.6444  0.6444  0.7581  0.6214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.11054023
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65020.22118405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85253861
  PAW double counting   =     10748.95300245   -10773.56337406
  entropy T*S    EENTRO =        -0.06369071
  eigenvalues    EBANDS =     -1561.99154093
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81403237 eV

  energy without entropy =     -232.75034166  energy(sigma->0) =     -232.78218701


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




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


    POTLOK:  cpu time      0.2953: real time      0.2971
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      5.6761: real time      5.7265
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4445: real time      0.4480
    MIXING:  cpu time      0.0254: real time      0.0255
    --------------------------------------------
      LOOP:  cpu time      6.4444: real time      6.5004

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.7284692E-04  (-0.1984646E-05)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4228201 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868323     -2.918076 electrons x Angstroem
 Tr[quadrupol]     -2572.447506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.299880 eV
 added-field ion interaction         24.182805 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13074E-02    rms(broyden)= 0.13074E-02
  rms(prec ) = 0.15399E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0248
 18.5636 10.6046  4.3336  3.7977  2.4828  2.4828  2.8182  2.5586  2.5586  2.5352
  1.9941  1.9941  0.0449  0.0989  0.9717  0.9717  1.7194  1.5793  1.5793  1.3864
  1.3864  0.4640  0.4640  0.7857  0.7857  1.3520  1.0453  1.0453  1.2327  0.4011
  0.4011  0.5069  0.5069  0.8990  0.8990  0.8696  0.7145  0.7145  0.7220  0.7220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.08378692
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.73770175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85156874
  PAW double counting   =     10748.96119069   -10773.57157090
  entropy T*S    EENTRO =        -0.06381207
  eigenvalues    EBANDS =     -1562.44709723
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81395952 eV

  energy without entropy =     -232.75014745  energy(sigma->0) =     -232.78205349


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




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


    POTLOK:  cpu time      0.2969: real time      0.2988
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      5.4466: real time      5.4926
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4455: real time      0.4492
    MIXING:  cpu time      0.0231: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time      6.2140: real time      6.2660

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.4212312E-04  (-0.6426011E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4228534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867841     -2.916458 electrons x Angstroem
 Tr[quadrupol]     -2572.351813

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.299547 eV
 added-field ion interaction         24.169397 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84466E-03    rms(broyden)= 0.84465E-03
  rms(prec ) = 0.10551E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0918
 21.0859 10.7710  4.6013  3.7496  2.5219  2.5219  2.9393  2.8239  2.5630  2.5630
  1.9577  1.9577  1.8292  1.0958  1.0958  1.5918  1.5918  1.3441  1.3441  0.0449
  0.1034  1.4357  0.4751  0.4751  1.0950  1.0950  0.7996  0.7996  1.2305  0.4031
  0.4031  0.4876  0.4876  0.9957  0.7080  0.7080  0.8926  0.8926  0.6648  0.7503
  0.8689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.07071139
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65019.37961616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85098121
  PAW double counting   =     10748.95425162   -10773.56459982
  entropy T*S    EENTRO =        -0.06370176
  eigenvalues    EBANDS =     -1562.79161997
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81391740 eV

  energy without entropy =     -232.75021564  energy(sigma->0) =     -232.78206652


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




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


    POTLOK:  cpu time      0.3018: real time      0.3042
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.3651: real time      5.4103
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4446: real time      0.4482
    MIXING:  cpu time      0.0243: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time      6.1386: real time      6.1901

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.2197057E-04  (-0.5823480E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4228961 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867601     -2.915651 electrons x Angstroem
 Tr[quadrupol]     -2572.228063

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.299381 eV
 added-field ion interaction         24.162703 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52987E-03    rms(broyden)= 0.52986E-03
  rms(prec ) = 0.69136E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1100
 22.4863 11.0584  4.4956  3.8023  3.3098  2.8240  2.5464  2.5464  2.2101  2.2101
  2.1279  0.0527  0.0973  1.0301  1.0301  1.8534  1.5970  1.5970  1.6498  1.6498
  1.6449  1.3372  1.3372  0.4643  0.4643  0.8155  0.8155  1.1021  1.1021  1.2354
  0.3505  0.4579  0.4579  0.4926  0.6990  0.6990  0.9137  0.9137  0.6763  0.7664
  0.8504  0.8504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.06418294
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.97833057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85013120
  PAW double counting   =     10748.91331879   -10773.52368272
  entropy T*S    EENTRO =        -0.06349365
  eigenvalues    EBANDS =     -1563.18569751
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81389543 eV

  energy without entropy =     -232.75040178  energy(sigma->0) =     -232.78214860


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




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


    POTLOK:  cpu time      0.3038: real time      0.3059
    SETDIJ:  cpu time      0.0024: real time      0.0024
     EDDAV:  cpu time      5.0600: real time      5.1037
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4437: real time      0.4476
    MIXING:  cpu time      0.0248: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time      5.8353: real time      5.8853

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.9108902E-05  (-0.6670102E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4228718 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867396     -2.914963 electrons x Angstroem
 Tr[quadrupol]     -2572.120579

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.299240 eV
 added-field ion interaction         24.157005 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67372E-03    rms(broyden)= 0.67372E-03
  rms(prec ) = 0.81338E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1794
 24.1522 11.0367  4.8547  4.0627  3.9083  2.8353  2.3382  2.3382  2.5881  2.5881
  2.2708  2.0694  2.0694  1.8379  1.0679  1.0679  0.0476  0.0867  1.5105  1.5105
  1.4072  1.4072  1.5022  0.4947  0.4947  1.1102  1.1102  1.2322  0.8098  0.8098
  0.3568  0.4625  0.4625  0.4955  0.9213  0.9213  0.8641  0.8641  0.8693  0.7192
  0.7192  0.6774  0.7615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.05862673
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.78535644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85057932
  PAW double counting   =     10748.92643893   -10773.53688355
  entropy T*S    EENTRO =        -0.06340379
  eigenvalues    EBANDS =     -1563.37356360
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81388632 eV

  energy without entropy =     -232.75048253  energy(sigma->0) =     -232.78218442


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




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


    POTLOK:  cpu time      0.3015: real time      0.3050
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time      4.8832: real time      4.9291
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.4427: real time      0.4464
    MIXING:  cpu time      0.0248: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time      5.6578: real time      5.7110

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.1961106E-04  (-0.8078850E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4229973 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.866870     -2.913196 electrons x Angstroem
 Tr[quadrupol]     -2571.946872

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.298877 eV
 added-field ion interaction         24.142357 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84510E-03    rms(broyden)= 0.84509E-03
  rms(prec ) = 0.94009E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2071
 24.9536 11.5929  4.7106  4.7106  3.9262  2.8546  2.3482  2.3482  2.5940  2.5940
  2.2440  2.2440  1.8506  1.8506  1.7329  1.7329  1.7372  1.0734  1.0734  1.4031
  1.4031  0.0505  1.0833  1.0833  0.1447  1.2458  0.7737  0.7737  0.4459  0.4459
  0.3216  0.3216  1.0243  1.0243  0.4919  0.4919  0.9398  0.9398  0.7045  0.7045
  0.8826  0.8826  0.6841  0.6720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.04434095
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.38789098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85058944
  PAW double counting   =     10748.92317900   -10773.53366138
  entropy T*S    EENTRO =        -0.06311516
  eigenvalues    EBANDS =     -1563.75698466
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81386671 eV

  energy without entropy =     -232.75075154  energy(sigma->0) =     -232.78230913


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




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


    POTLOK:  cpu time      0.3004: real time      0.3028
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time      5.0481: real time      5.0941
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4453: real time      0.4490
    MIXING:  cpu time      0.0253: real time      0.0256
    --------------------------------------------
      LOOP:  cpu time      5.8249: real time      5.8775

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.4148184E-04  (-0.7240049E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4230041 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.867412     -2.915017 electrons x Angstroem
 Tr[quadrupol]     -2571.814418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.299251 eV
 added-field ion interaction         24.157452 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60354E-03    rms(broyden)= 0.60354E-03
  rms(prec ) = 0.69008E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2638
 23.5821 10.5725  4.9272  4.9272  3.1894  2.7215  2.7215  2.5193  2.3680  2.3680
  1.7967  1.7967  2.1150  2.0183  1.6866  1.6866  1.5748  1.5748  0.0447  0.1533
  1.1213  1.1213  0.2878  0.7709  0.7709  0.4780  0.4780  1.1895  1.0756  1.0756
  1.1389  0.5244  0.5548  0.6268  0.6598  0.8371  0.8371  0.8178  0.8178  1.0262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.05906262
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65018.07673419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85050801
  PAW double counting   =     10748.95091800   -10773.56136786
  entropy T*S    EENTRO =        -0.06305214
  eigenvalues    EBANDS =     -1564.08291872
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81390819 eV

  energy without entropy =     -232.75085605  energy(sigma->0) =     -232.78238212


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




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


    POTLOK:  cpu time      0.3026: real time      0.3047
    SETDIJ:  cpu time      0.0018: real time      0.0018
     EDDAV:  cpu time      5.1007: real time      5.1504
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4454: real time      0.4490
    MIXING:  cpu time      0.0226: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time      5.8736: real time      5.9291

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.4122539E-04  (-0.6221243E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4228954 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868141     -2.917466 electrons x Angstroem
 Tr[quadrupol]     -2571.727554

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.299754 eV
 added-field ion interaction         24.177748 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43501E-03    rms(broyden)= 0.43500E-03
  rms(prec ) = 0.51010E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2819
 23.8157 10.8233  5.0207  5.0207  3.1917  3.0216  3.0216  1.8252  1.8252  2.5011
  2.3558  2.3558  2.2634  2.0160  0.0380  1.7620  1.7620  1.5750  1.5750  0.1486
  1.1036  1.1036  1.3201  1.3201  0.3131  0.7583  0.7583  1.1835  1.0616  1.0616
  0.4847  0.4847  0.8882  0.8882  0.8687  0.8153  0.8153  0.5504  0.5504  0.6829
  0.6259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.07885547
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.92142226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85057528
  PAW double counting   =     10749.03641049   -10773.64681971
  entropy T*S    EENTRO =        -0.06324100
  eigenvalues    EBANDS =     -1564.25798377
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81394941 eV

  energy without entropy =     -232.75070841  energy(sigma->0) =     -232.78232891


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




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


    POTLOK:  cpu time      0.3027: real time      0.3049
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time      4.8493: real time      4.8963
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.4453: real time      0.4514
    MIXING:  cpu time      0.0244: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time      5.6251: real time      5.6807

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.3174329E-04  (-0.2232680E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4228398 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.868726     -2.919432 electrons x Angstroem
 Tr[quadrupol]     -2571.649110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.300158 eV
 added-field ion interaction         24.194036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55866E-03    rms(broyden)= 0.55866E-03
  rms(prec ) = 0.68136E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3119
 23.9162 11.0035  5.6962  5.6962  3.3334  3.3334  3.1435  2.6323  2.3551  2.3551
  2.3607  1.8521  1.8521  1.8189  1.8189  1.8067  1.6116  1.6116  1.6680  0.0410
  1.1734  1.1734  0.1562  0.2990  0.7580  0.7580  1.1817  1.0896  1.0896  0.9824
  0.9824  1.0128  0.4888  0.4888  0.5474  0.5474  0.6397  0.6397  0.8083  0.8083
  0.7833  0.7833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.09473897
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.78090395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85034259
  PAW double counting   =     10749.06400280   -10773.67443576
  entropy T*S    EENTRO =        -0.06336622
  eigenvalues    EBANDS =     -1564.41403569
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81398116 eV

  energy without entropy =     -232.75061494  energy(sigma->0) =     -232.78229805


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




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


    POTLOK:  cpu time      0.3007: real time      0.3029
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time      4.6884: real time      4.7309
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4464: real time      0.4502
    MIXING:  cpu time      0.0252: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time      5.4653: real time      5.5140

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.5353293E-04  (-0.3066685E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4227966 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869483     -2.921976 electrons x Angstroem
 Tr[quadrupol]     -2571.555250

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.300682 eV
 added-field ion interaction         24.215124 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81117E-03    rms(broyden)= 0.81117E-03
  rms(prec ) = 0.96759E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3558
 23.9166 10.9583  7.8958  6.2268  3.6636  3.6636  2.9341  2.4242  2.4008  2.4008
  2.2851  2.2851  1.8031  1.8031  0.0411  1.8594  1.7192  1.7192  1.5935  1.5935
  0.1549  0.3241  1.1073  1.1073  1.1748  1.1748  1.2482  0.7695  0.7695  0.4477
  0.4477  0.9351  0.9351  0.5346  0.5886  0.5886  0.7478  0.7478  0.8015  0.8015
  0.7489  0.9776  0.9776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.11530389
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.68748841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85029980
  PAW double counting   =     10749.07662879   -10773.68705691
  entropy T*S    EENTRO =        -0.06346170
  eigenvalues    EBANDS =     -1564.52793624
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81403469 eV

  energy without entropy =     -232.75057299  energy(sigma->0) =     -232.78230384


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




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


    POTLOK:  cpu time      0.3025: real time      0.3067
    SETDIJ:  cpu time      0.0013: real time      0.0014
     EDDAV:  cpu time      6.0428: real time      6.1110
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.4449: real time      0.4485
    MIXING:  cpu time      0.0243: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time      6.8172: real time      6.8935

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2841976E-04  (-0.1345094E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4228545 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.869898     -2.923371 electrons x Angstroem
 Tr[quadrupol]     -2571.482098

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.300969 eV
 added-field ion interaction         24.226682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53184E-03    rms(broyden)= 0.53184E-03
  rms(prec ) = 0.63390E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4261
 23.8827 12.7487  8.8365  6.6812  3.9050  3.6738  2.9657  2.4246  2.4335  2.4335
  2.3641  2.3641  1.8241  1.8241  1.8437  1.7670  1.7670  1.6833  1.6833  0.0409
  0.1549  1.1412  1.1412  1.2952  1.2952  0.3131  0.7536  0.7536  1.1273  1.1273
  0.4565  0.4565  1.0795  0.9713  0.9713  0.5204  0.5905  0.5905  0.7747  0.7747
  0.9722  0.7972  0.7972  0.7457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.12657512
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.59284815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.85022419
  PAW double counting   =     10749.05495881   -10773.66542096
  entropy T*S    EENTRO =        -0.06335059
  eigenvalues    EBANDS =     -1564.63387762
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81406311 eV

  energy without entropy =     -232.75071252  energy(sigma->0) =     -232.78238781


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




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


    POTLOK:  cpu time      0.3022: real time      0.3056
    SETDIJ:  cpu time      0.0017: real time      0.0017
     EDDAV:  cpu time      4.5946: real time      4.6336
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4470: real time      0.4508
    MIXING:  cpu time      0.0247: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time      5.3706: real time      5.4170

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.7308697E-04  (-0.1564519E-06)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4228884 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871091     -2.927379 electrons x Angstroem
 Tr[quadrupol]     -2571.420390

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.301795 eV
 added-field ion interaction         24.259902 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31819E-03    rms(broyden)= 0.31819E-03
  rms(prec ) = 0.39431E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3647
 19.9731 10.2547  7.7911  6.3599  4.3212  3.0225  3.0225  2.5455  2.5455  2.1661
  2.1661  2.0848  1.9362  1.9362  1.7678  1.7678  0.0430  0.1561  1.7304  1.6748
  1.0638  1.0638  1.3692  1.1763  1.1763  1.2724  0.3892  0.4944  0.4944  0.7413
  0.7413  0.6607  0.6607  0.9817  0.9480  0.9480  0.7821  0.7821  0.7427  0.8322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.15896841
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.45869056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.84982725
  PAW double counting   =     10749.01394471   -10773.62438807
  entropy T*S    EENTRO =        -0.06334104
  eigenvalues    EBANDS =     -1564.80013299
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81413620 eV

  energy without entropy =     -232.75079516  energy(sigma->0) =     -232.78246568


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.2996: real time      0.3016
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      4.8833: real time      4.9244
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4506: real time      0.4543
    MIXING:  cpu time      0.0234: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time      5.6601: real time      5.7071

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3703331E-04  (-0.7736801E-07)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4229164 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.871658     -2.929285 electrons x Angstroem
 Tr[quadrupol]     -2571.395811

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.302188 eV
 added-field ion interaction         24.275695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26290E-03    rms(broyden)= 0.26290E-03
  rms(prec ) = 0.31576E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4577
 20.7622 12.2218  9.1706  5.8593  4.9928  3.1974  2.9671  2.9671  2.4642  2.0031
  2.0031  2.1254  2.1254  2.0753  1.7619  1.7619  0.0467  1.8048  0.1518  1.6261
  1.4841  1.4841  1.1635  1.1635  1.2641  0.9588  0.9588  0.3890  0.5198  0.5198
  0.7983  0.7983  0.6160  0.6160  0.9904  0.8968  0.8968  0.7837  0.7837  0.7953
  0.7953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.17436832
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.41174999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.84966022
  PAW double counting   =     10748.98680997   -10773.59724023
  entropy T*S    EENTRO =        -0.06331733
  eigenvalues    EBANDS =     -1564.86238029
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81417323 eV

  energy without entropy =     -232.75085590  energy(sigma->0) =     -232.78251457


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.3020: real time      0.3042
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time      4.6707: real time      4.7095
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4461: real time      0.4499
    MIXING:  cpu time      0.0233: real time      0.0235
    --------------------------------------------
      LOOP:  cpu time      5.4462: real time      5.4914

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.3454623E-04  (-0.4405731E-07)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4229429 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872188     -2.931066 electrons x Angstroem
 Tr[quadrupol]     -2571.361134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.302555 eV
 added-field ion interaction         24.290453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10777E-03    rms(broyden)= 0.10777E-03
  rms(prec ) = 0.13358E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5194
 21.7188 14.3699  9.2321  6.0625  5.1269  3.3744  3.0066  3.0066  2.4197  2.1458
  2.1458  2.0029  2.0029  2.0754  1.7717  1.7717  0.0441  0.1535  1.7361  1.7361
  1.6580  1.3472  1.3472  1.0195  1.0195  1.1666  1.1666  0.3860  0.5210  0.5210
  0.7878  0.7878  0.6208  0.6208  0.9394  0.9394  0.7885  0.7885  0.7534  0.9273
  0.9273  0.8779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.18875926
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.35276938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.84963594
  PAW double counting   =     10748.97479868   -10773.58520006
  entropy T*S    EENTRO =        -0.06324897
  eigenvalues    EBANDS =     -1564.93585934
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81420778 eV

  energy without entropy =     -232.75095881  energy(sigma->0) =     -232.78258329


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.3024: real time      0.3046
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      4.8289: real time      4.8703
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4513: real time      0.4617
    MIXING:  cpu time      0.0241: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time      5.6086: real time      5.6627

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2515300E-04  (-0.1794159E-07)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4229467 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872615     -2.932503 electrons x Angstroem
 Tr[quadrupol]     -2571.346118

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.302852 eV
 added-field ion interaction         24.302359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56027E-04    rms(broyden)= 0.56027E-04
  rms(prec ) = 0.78245E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5848
 23.0329 15.7255  9.3146  5.7379  5.7379  3.3956  3.0535  3.0535  2.3259  2.3259
  2.4272  2.1112  2.1112  2.0794  1.9023  1.9023  1.6309  1.6309  0.0481  1.6774
  1.6774  0.1501  1.4817  1.1494  1.1494  0.9847  0.9847  1.2560  0.3939  0.5140
  0.5140  0.7884  0.7884  0.6202  0.6202  0.7887  0.7887  0.7497  0.9106  0.9106
  0.8891  0.8891  0.9239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.20036875
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.32019698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.84951966
  PAW double counting   =     10748.96748071   -10773.57787527
  entropy T*S    EENTRO =        -0.06324404
  eigenvalues    EBANDS =     -1564.97996186
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81423293 eV

  energy without entropy =     -232.75098889  energy(sigma->0) =     -232.78261091


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.3009: real time      0.3031
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      4.7914: real time      4.8320
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.4450: real time      0.4488
    MIXING:  cpu time      0.0245: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time      5.5648: real time      5.6115

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1793826E-04  (-0.3720045E-07)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4229520 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.872886     -2.933410 electrons x Angstroem
 Tr[quadrupol]     -2571.334161

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.303040 eV
 added-field ion interaction         24.309882 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89624E-04    rms(broyden)= 0.89623E-04
  rms(prec ) = 0.10145E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6154
 23.9750 15.9522  9.8680  5.9404  5.9404  3.3683  3.1152  3.1152  2.5578  2.5578
  2.4560  2.0968  2.0968  2.1771  1.9273  1.9273  1.7246  1.7246  0.0484  1.6842
  1.6842  0.1507  1.4141  1.3037  1.1474  1.1474  0.9705  0.9705  0.4049  0.5219
  0.5219  0.6073  0.6073  0.8282  0.8282  0.9155  0.9155  0.7724  0.7724  0.7689
  0.9208  0.9208  0.8896  0.8387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.20770438
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.29677465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.84943118
  PAW double counting   =     10748.95499270   -10773.56538607
  entropy T*S    EENTRO =        -0.06324613
  eigenvalues    EBANDS =     -1565.01064836
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81425087 eV

  energy without entropy =     -232.75100473  energy(sigma->0) =     -232.78262780


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.2984: real time      0.3005
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time      4.8969: real time      4.9374
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.4464: real time      0.4504
    MIXING:  cpu time      0.0244: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time      5.6707: real time      5.7173

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1396470E-04  (-0.1917349E-07)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4229441 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873115     -2.934182 electrons x Angstroem
 Tr[quadrupol]     -2571.328910

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.303199 eV
 added-field ion interaction         24.316274 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89657E-04    rms(broyden)= 0.89657E-04
  rms(prec ) = 0.10344E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5497
 21.7766 14.9594  5.7304  5.5994  5.5994  3.6251  2.9142  2.6899  2.6899  2.4770
  2.1448  2.1448  2.1060  0.0534  0.1151  1.8286  1.8286  1.7703  1.7703  1.3544
  1.3544  1.4935  1.0226  1.0226  1.3010  1.0966  1.0966  0.6173  0.6173  0.5550
  1.0893  1.0893  0.6663  0.7145  0.7145  0.8404  0.8404  0.8839  0.8968  0.8968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21393647
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.28729398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.84938148
  PAW double counting   =     10748.94711580   -10773.55750288
  entropy T*S    EENTRO =        -0.06327363
  eigenvalues    EBANDS =     -1565.02630418
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81426483 eV

  energy without entropy =     -232.75099121  energy(sigma->0) =     -232.78262802


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.2992: real time      0.3013
    SETDIJ:  cpu time      0.0015: real time      0.0015
     EDDAV:  cpu time      4.7273: real time      4.7751
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.4494: real time      0.4532
    MIXING:  cpu time      0.0231: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time      5.5021: real time      5.5560

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1040749E-04  (-0.2737688E-07)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4229450 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873261     -2.934673 electrons x Angstroem
 Tr[quadrupol]     -2571.322557

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.303301 eV
 added-field ion interaction         24.320345 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41316E-04    rms(broyden)= 0.41315E-04
  rms(prec ) = 0.51914E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5970
 22.3733 15.0544  7.1041  5.5061  5.5061  4.4435  3.0029  2.7958  2.7958  2.4839
  2.3352  2.3352  0.0542  0.1144  1.8410  1.8410  1.9654  1.8403  1.8403  1.3498
  1.3498  1.5391  0.9756  0.9756  1.2615  1.2615  1.0779  1.0779  0.6019  0.6019
  0.5604  1.0606  1.0606  0.6513  0.7264  0.7264  0.8342  0.8342  0.9604  0.8785
  0.8785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21790568
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.27413888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.84936755
  PAW double counting   =     10748.94684093   -10773.55722481
  entropy T*S    EENTRO =        -0.06326463
  eigenvalues    EBANDS =     -1565.04343717
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81427524 eV

  energy without entropy =     -232.75101061  energy(sigma->0) =     -232.78264292


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.2975: real time      0.2995
    SETDIJ:  cpu time      0.0022: real time      0.0022
     EDDAV:  cpu time      4.7752: real time      4.8151
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4469: real time      0.4510
    MIXING:  cpu time      0.0244: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time      5.5470: real time      5.5932

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.8165152E-05  (-0.2246849E-07)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4229481 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873388     -2.935099 electrons x Angstroem
 Tr[quadrupol]     -2571.317871

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.303389 eV
 added-field ion interaction         24.323879 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24594E-04    rms(broyden)= 0.24594E-04
  rms(prec ) = 0.30620E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6219
 22.7415 15.0645  8.0873  5.4650  5.4650  4.9601  3.1810  2.7582  2.7582  2.4198
  2.4198  2.4879  1.9729  1.9729  2.0212  1.7993  1.7335  1.7335  0.0545  0.1207
  1.2539  1.2539  1.4088  1.4088  0.9694  0.9694  1.1490  1.1490  1.1331  0.5807
  0.5807  1.0704  0.8669  0.8669  0.6029  0.6532  0.7596  0.7596  0.8076  0.8076
  0.9691  0.8821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.22135197
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.26516615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.84934652
  PAW double counting   =     10748.94354873   -10773.55392788
  entropy T*S    EENTRO =        -0.06325208
  eigenvalues    EBANDS =     -1565.05586061
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81428340 eV

  energy without entropy =     -232.75103133  energy(sigma->0) =     -232.78265737


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.2987: real time      0.3007
    SETDIJ:  cpu time      0.0014: real time      0.0014
     EDDAV:  cpu time      4.8576: real time      4.8996
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.4491: real time      0.4527
    MIXING:  cpu time      0.0246: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time      5.6319: real time      5.6800

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2883826E-05  (-0.7702274E-08)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4229525 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873422     -2.935215 electrons x Angstroem
 Tr[quadrupol]     -2571.315364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.303413 eV
 added-field ion interaction         24.324834 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37557E-04    rms(broyden)= 0.37557E-04
  rms(prec ) = 0.46222E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6810
 23.1411 15.0168 10.5173  5.5491  5.5491  5.2650  3.5228  2.9914  2.6385  2.6385
  2.4891  2.1702  2.1702  2.0271  1.8697  1.8697  1.8109  1.8109  0.0566  0.1170
  1.5794  1.2898  1.2898  0.9502  0.9502  1.3026  1.3026  1.1164  1.1164  0.5808
  0.5808  0.6154  0.6343  0.8797  0.8797  1.0150  0.9829  0.9829  0.7604  0.7604
  0.8151  0.8382  0.8382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.22228351
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.26113518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.84933337
  PAW double counting   =     10748.94288885   -10773.55326235
  entropy T*S    EENTRO =        -0.06324051
  eigenvalues    EBANDS =     -1565.06083007
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81428629 eV

  energy without entropy =     -232.75104577  energy(sigma->0) =     -232.78266603


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.2971: real time      0.2994
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time      4.5908: real time      4.6297
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.8926: real time      4.9339

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.3960740E-06  (-0.4468202E-08)
 number of electron     119.9999999 magnetization 
 augmentation part        3.4229525 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873403     -2.935148 electrons x Angstroem
 Tr[quadrupol]     -2571.312912

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.303399 eV
 added-field ion interaction         24.324281 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.22174369
  Ewald energy   TEWEN  =     60812.82948790
  -Hartree energ DENC   =    -65017.25989850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       425.84932838
  PAW double counting   =     10748.94049011   -10773.55086132
  entropy T*S    EENTRO =        -0.06324160
  eigenvalues    EBANDS =     -1565.06152273
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -232.81428589 eV

  energy without entropy =     -232.75104429  energy(sigma->0) =     -232.78266509


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




 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 -62.3307       2 -61.0981       3 -57.5986       4 -58.2437       5 -58.8246
       6 -59.5552       7 -63.1842       8 -63.9557       9 -61.8537      10 -63.6092
      11 -57.3884      12 -57.2743      13 -43.6371      14 -46.5926      15 -45.9021
      16 -42.2692      17 -47.0597      18 -48.1485      19 -43.0747      20 -48.3822
      21 -41.6202      22 -47.7921      23 -44.3782      24 -41.8854      25 -77.1463
      26 -75.3458      27 -71.8114      28 -75.8427      29 -77.4725      30 -73.1514
      31 -70.8369      32 -72.3992      33 -70.9332      34 -71.1641      35 -74.5848
      36 -76.6906
 
 
 
 E-fermi :  -5.5495     XC(G=0):  -1.5547     alpha+bet : -0.6519

 Fermi energy:        -5.5495244063

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6464      2.00000
      2     -26.2745      2.00000
      3     -25.8136      2.00000
      4     -24.9446      2.00000
      5     -24.4572      2.00000
      6     -23.6788      2.00000
      7     -22.2954      2.00000
      8     -21.5446      2.00000
      9     -20.9321      2.00000
     10     -20.2691      2.00000
     11     -20.0091      2.00000
     12     -19.9112      2.00000
     13     -18.5588      2.00000
     14     -18.2847      2.00000
     15     -17.9147      2.00000
     16     -17.1467      2.00000
     17     -16.7116      2.00000
     18     -15.9903      2.00000
     19     -14.8977      2.00000
     20     -14.1899      2.00000
     21     -13.6535      2.00000
     22     -12.8288      2.00000
     23     -12.6843      2.00000
     24     -12.4477      2.00000
     25     -12.4371      2.00000
     26     -12.4102      2.00000
     27     -12.2550      2.00000
     28     -12.1109      2.00000
     29     -12.0438      2.00000
     30     -11.9212      2.00000
     31     -11.7617      2.00000
     32     -11.5727      2.00000
     33     -11.4249      2.00000
     34     -10.8711      2.00000
     35     -10.6984      2.00000
     36     -10.5589      2.00000
     37     -10.3702      2.00000
     38     -10.2156      2.00000
     39     -10.1186      2.00000
     40      -9.5748      2.00000
     41      -9.4702      2.00000
     42      -9.4376      2.00000
     43      -8.2746      2.00000
     44      -8.0936      2.00000
     45      -8.0618      2.00000
     46      -7.5010      2.00000
     47      -7.3943      2.00000
     48      -7.3158      2.00000
     49      -6.9622      2.00000
     50      -6.7679      2.00000
     51      -6.6963      2.00000
     52      -6.3470      2.00000
     53      -6.0755      2.00000
     54      -6.0251      2.00000
     55      -5.7820      1.99899
     56      -5.7724      1.99838
     57      -5.7289      1.98882
     58      -5.6357      1.77701
     59      -5.6223      1.69664
     60      -5.6114      1.61881
     61      -5.5704      1.23245
     62      -5.4956      0.44580
     63      -5.0412      0.00000
     64      -4.6617      0.00000
     65      -4.5171      0.00000
     66      -4.2736      0.00000
     67      -4.2091      0.00000
     68      -4.1726      0.00000
     69      -3.9614      0.00000
     70      -3.8346      0.00000
     71      -3.6715      0.00000
     72      -3.6450      0.00000
     73      -3.5414      0.00000
     74      -3.4184      0.00000
     75      -3.3864      0.00000
     76      -3.3211      0.00000
     77      -3.2440      0.00000
     78      -3.1821      0.00000
     79      -2.9517      0.00000
     80      -2.8917      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6368      2.00000
      2     -26.2654      2.00000
      3     -25.8048      2.00000
      4     -24.9360      2.00000
      5     -24.4485      2.00000
      6     -23.6703      2.00000
      7     -22.2863      2.00000
      8     -21.5355      2.00000
      9     -20.9232      2.00000
     10     -20.2598      2.00000
     11     -20.0028      2.00000
     12     -19.9035      2.00000
     13     -18.5367      2.00000
     14     -18.2628      2.00000
     15     -17.8924      2.00000
     16     -17.1242      2.00000
     17     -16.6875      2.00000
     18     -15.9663      2.00000
     19     -14.8713      2.00000
     20     -14.1652      2.00000
     21     -13.6278      2.00000
     22     -12.8045      2.00000
     23     -12.6876      2.00000
     24     -12.6071      2.00000
     25     -12.4222      2.00000
     26     -12.3879      2.00000
     27     -12.2581      2.00000
     28     -12.1957      2.00000
     29     -12.0903      2.00000
     30     -11.9045      2.00000
     31     -11.7858      2.00000
     32     -11.6971      2.00000
     33     -11.4080      2.00000
     34     -10.8968      2.00000
     35     -10.8141      2.00000
     36     -10.5451      2.00000
     37     -10.3830      2.00000
     38     -10.3459      2.00000
     39     -10.1027      2.00000
     40      -9.5952      2.00000
     41      -9.5573      2.00000
     42      -9.4554      2.00000
     43      -8.2873      2.00000
     44      -8.2153      2.00000
     45      -8.0577      2.00000
     46      -7.5132      2.00000
     47      -7.4762      2.00000
     48      -7.3511      2.00000
     49      -6.9792      2.00000
     50      -6.8308      2.00000
     51      -6.7413      2.00000
     52      -6.3632      2.00000
     53      -6.1296      2.00000
     54      -6.0811      2.00000
     55      -5.7901      1.99933
     56      -5.7746      1.99854
     57      -5.7330      1.99054
     58      -5.7041      1.97120
     59      -5.6862      1.94681
     60      -5.6406      1.80229
     61      -5.3626      0.00819
     62      -5.2812      0.00015
     63      -4.8781      0.00000
     64      -4.5786      0.00000
     65      -4.4925      0.00000
     66      -4.4120      0.00000
     67      -4.1185      0.00000
     68      -3.9819      0.00000
     69      -3.8538      0.00000
     70      -3.7037      0.00000
     71      -3.5592      0.00000
     72      -3.4448      0.00000
     73      -3.2610      0.00000
     74      -3.2085      0.00000
     75      -3.1460      0.00000
     76      -3.0214      0.00000
     77      -2.9777      0.00000
     78      -2.8782      0.00000
     79      -2.8235      0.00000
     80      -2.7135      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.6214      2.00000
      2     -26.2507      2.00000
      3     -25.7905      2.00000
      4     -24.9219      2.00000
      5     -24.4345      2.00000
      6     -23.6564      2.00000
      7     -22.2715      2.00000
      8     -21.5208      2.00000
      9     -20.9087      2.00000
     10     -20.2447      2.00000
     11     -19.9928      2.00000
     12     -19.8909      2.00000
     13     -18.5003      2.00000
     14     -18.2266      2.00000
     15     -17.8556      2.00000
     16     -17.0871      2.00000
     17     -16.6479      2.00000
     18     -15.9265      2.00000
     19     -14.8285      2.00000
     20     -14.1245      2.00000
     21     -13.5861      2.00000
     22     -12.8411      2.00000
     23     -12.7653      2.00000
     24     -12.7058      2.00000
     25     -12.4337      2.00000
     26     -12.3919      2.00000
     27     -12.3485      2.00000
     28     -12.2640      2.00000
     29     -12.0574      2.00000
     30     -11.9010      2.00000
     31     -11.8857      2.00000
     32     -11.8028      2.00000
     33     -11.3886      2.00000
     34     -11.0163      2.00000
     35     -10.9025      2.00000
     36     -10.5305      2.00000
     37     -10.5285      2.00000
     38     -10.4125      2.00000
     39     -10.0861      2.00000
     40      -9.7393      2.00000
     41      -9.6148      2.00000
     42      -9.4468      2.00000
     43      -8.4138      2.00000
     44      -8.3112      2.00000
     45      -8.0452      2.00000
     46      -7.6605      2.00000
     47      -7.5410      2.00000
     48      -7.3432      2.00000
     49      -7.0403      2.00000
     50      -6.9868      2.00000
     51      -6.7288      2.00000
     52      -6.3897      2.00000
     53      -6.2823      2.00000
     54      -6.0857      2.00000
     55      -5.9180      2.00000
     56      -5.7918      1.99939
     57      -5.7477      1.99492
     58      -5.7159      1.98140
     59      -5.7076      1.97465
     60      -5.6978      1.96406
     61      -5.3996      0.03398
     62      -5.0047      0.00000
     63      -4.8083      0.00000
     64      -4.5287      0.00000
     65      -4.3660      0.00000
     66      -3.9829      0.00000
     67      -3.8871      0.00000
     68      -3.6955      0.00000
     69      -3.4215      0.00000
     70      -3.2050      0.00000
     71      -3.0907      0.00000
     72      -3.0310      0.00000
     73      -2.7954      0.00000
     74      -2.5584      0.00000
     75      -2.5028      0.00000
     76      -2.4710      0.00000
     77      -2.3608      0.00000
     78      -2.2902      0.00000
     79      -2.2299      0.00000
     80      -2.1780      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6464      2.00000
      2     -26.2745      2.00000
      3     -25.8136      2.00000
      4     -24.9446      2.00000
      5     -24.4572      2.00000
      6     -23.6788      2.00000
      7     -22.2954      2.00000
      8     -21.5446      2.00000
      9     -20.9321      2.00000
     10     -20.2691      2.00000
     11     -20.0091      2.00000
     12     -19.9112      2.00000
     13     -18.5588      2.00000
     14     -18.2847      2.00000
     15     -17.9147      2.00000
     16     -17.1467      2.00000
     17     -16.7116      2.00000
     18     -15.9903      2.00000
     19     -14.8977      2.00000
     20     -14.1899      2.00000
     21     -13.6535      2.00000
     22     -12.8288      2.00000
     23     -12.6843      2.00000
     24     -12.4477      2.00000
     25     -12.4371      2.00000
     26     -12.4102      2.00000
     27     -12.2551      2.00000
     28     -12.1109      2.00000
     29     -12.0438      2.00000
     30     -11.9212      2.00000
     31     -11.7617      2.00000
     32     -11.5727      2.00000
     33     -11.4249      2.00000
     34     -10.8711      2.00000
     35     -10.6984      2.00000
     36     -10.5589      2.00000
     37     -10.3702      2.00000
     38     -10.2156      2.00000
     39     -10.1186      2.00000
     40      -9.5748      2.00000
     41      -9.4702      2.00000
     42      -9.4376      2.00000
     43      -8.2746      2.00000
     44      -8.0936      2.00000
     45      -8.0618      2.00000
     46      -7.5010      2.00000
     47      -7.3944      2.00000
     48      -7.3158      2.00000
     49      -6.9621      2.00000
     50      -6.7679      2.00000
     51      -6.6963      2.00000
     52      -6.3470      2.00000
     53      -6.0754      2.00000
     54      -6.0251      2.00000
     55      -5.7820      1.99899
     56      -5.7724      1.99838
     57      -5.7289      1.98882
     58      -5.6357      1.77720
     59      -5.6223      1.69630
     60      -5.6115      1.61918
     61      -5.5737      1.26724
     62      -5.4832      0.34833
     63      -5.0761      0.00000
     64      -4.6242      0.00000
     65      -4.5223      0.00000
     66      -4.2638      0.00000
     67      -4.2091      0.00000
     68      -4.1618      0.00000
     69      -3.9208      0.00000
     70      -3.8346      0.00000
     71      -3.8124      0.00000
     72      -3.6267      0.00000
     73      -3.5325      0.00000
     74      -3.4409      0.00000
     75      -3.3864      0.00000
     76      -3.3312      0.00000
     77      -3.2046      0.00000
     78      -3.0523      0.00000
     79      -3.0003      0.00000
     80      -2.9164      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6368      2.00000
      2     -26.2654      2.00000
      3     -25.8048      2.00000
      4     -24.9360      2.00000
      5     -24.4485      2.00000
      6     -23.6703      2.00000
      7     -22.2863      2.00000
      8     -21.5355      2.00000
      9     -20.9232      2.00000
     10     -20.2598      2.00000
     11     -20.0028      2.00000
     12     -19.9035      2.00000
     13     -18.5367      2.00000
     14     -18.2628      2.00000
     15     -17.8924      2.00000
     16     -17.1242      2.00000
     17     -16.6875      2.00000
     18     -15.9663      2.00000
     19     -14.8713      2.00000
     20     -14.1652      2.00000
     21     -13.6278      2.00000
     22     -12.8044      2.00000
     23     -12.6876      2.00000
     24     -12.6070      2.00000
     25     -12.4222      2.00000
     26     -12.3879      2.00000
     27     -12.2583      2.00000
     28     -12.1957      2.00000
     29     -12.0903      2.00000
     30     -11.9045      2.00000
     31     -11.7857      2.00000
     32     -11.6971      2.00000
     33     -11.4080      2.00000
     34     -10.8968      2.00000
     35     -10.8141      2.00000
     36     -10.5451      2.00000
     37     -10.3830      2.00000
     38     -10.3459      2.00000
     39     -10.1027      2.00000
     40      -9.5952      2.00000
     41      -9.5573      2.00000
     42      -9.4554      2.00000
     43      -8.2873      2.00000
     44      -8.2153      2.00000
     45      -8.0577      2.00000
     46      -7.5132      2.00000
     47      -7.4762      2.00000
     48      -7.3511      2.00000
     49      -6.9792      2.00000
     50      -6.8308      2.00000
     51      -6.7413      2.00000
     52      -6.3632      2.00000
     53      -6.1296      2.00000
     54      -6.0811      2.00000
     55      -5.7901      1.99933
     56      -5.7745      1.99854
     57      -5.7330      1.99054
     58      -5.7040      1.97110
     59      -5.6863      1.94697
     60      -5.6406      1.80227
     61      -5.3605      0.00753
     62      -5.2791      0.00013
     63      -4.8956      0.00000
     64      -4.5747      0.00000
     65      -4.4768      0.00000
     66      -4.4136      0.00000
     67      -4.1353      0.00000
     68      -3.9698      0.00000
     69      -3.8323      0.00000
     70      -3.6871      0.00000
     71      -3.5398      0.00000
     72      -3.4572      0.00000
     73      -3.3981      0.00000
     74      -3.1841      0.00000
     75      -3.1250      0.00000
     76      -3.0410      0.00000
     77      -2.9832      0.00000
     78      -2.8542      0.00000
     79      -2.7582      0.00000
     80      -2.6753      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.6214      2.00000
      2     -26.2507      2.00000
      3     -25.7905      2.00000
      4     -24.9219      2.00000
      5     -24.4345      2.00000
      6     -23.6564      2.00000
      7     -22.2715      2.00000
      8     -21.5208      2.00000
      9     -20.9087      2.00000
     10     -20.2447      2.00000
     11     -19.9928      2.00000
     12     -19.8909      2.00000
     13     -18.5003      2.00000
     14     -18.2266      2.00000
     15     -17.8556      2.00000
     16     -17.0871      2.00000
     17     -16.6479      2.00000
     18     -15.9265      2.00000
     19     -14.8285      2.00000
     20     -14.1245      2.00000
     21     -13.5861      2.00000
     22     -12.8412      2.00000
     23     -12.7651      2.00000
     24     -12.7060      2.00000
     25     -12.4337      2.00000
     26     -12.3917      2.00000
     27     -12.3485      2.00000
     28     -12.2638      2.00000
     29     -12.0574      2.00000
     30     -11.9013      2.00000
     31     -11.8855      2.00000
     32     -11.8028      2.00000
     33     -11.3886      2.00000
     34     -11.0163      2.00000
     35     -10.9025      2.00000
     36     -10.5307      2.00000
     37     -10.5283      2.00000
     38     -10.4125      2.00000
     39     -10.0861      2.00000
     40      -9.7393      2.00000
     41      -9.6147      2.00000
     42      -9.4468      2.00000
     43      -8.4138      2.00000
     44      -8.3111      2.00000
     45      -8.0452      2.00000
     46      -7.6605      2.00000
     47      -7.5410      2.00000
     48      -7.3432      2.00000
     49      -7.0403      2.00000
     50      -6.9868      2.00000
     51      -6.7288      2.00000
     52      -6.3896      2.00000
     53      -6.2823      2.00000
     54      -6.0857      2.00000
     55      -5.9180      2.00000
     56      -5.7918      1.99939
     57      -5.7477      1.99493
     58      -5.7159      1.98138
     59      -5.7077      1.97467
     60      -5.6978      1.96398
     61      -5.3995      0.03384
     62      -5.0053      0.00000
     63      -4.8088      0.00000
     64      -4.5266      0.00000
     65      -4.3687      0.00000
     66      -3.9696      0.00000
     67      -3.8888      0.00000
     68      -3.7050      0.00000
     69      -3.4539      0.00000
     70      -3.1655      0.00000
     71      -3.0916      0.00000
     72      -3.0252      0.00000
     73      -2.7733      0.00000
     74      -2.5615      0.00000
     75      -2.5042      0.00000
     76      -2.4831      0.00000
     77      -2.3944      0.00000
     78      -2.3196      0.00000
     79      -2.2810      0.00000
     80      -2.0802      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6464      2.00000
      2     -26.2745      2.00000
      3     -25.8136      2.00000
      4     -24.9446      2.00000
      5     -24.4572      2.00000
      6     -23.6788      2.00000
      7     -22.2954      2.00000
      8     -21.5446      2.00000
      9     -20.9321      2.00000
     10     -20.2691      2.00000
     11     -20.0091      2.00000
     12     -19.9112      2.00000
     13     -18.5588      2.00000
     14     -18.2847      2.00000
     15     -17.9147      2.00000
     16     -17.1467      2.00000
     17     -16.7116      2.00000
     18     -15.9903      2.00000
     19     -14.8977      2.00000
     20     -14.1899      2.00000
     21     -13.6535      2.00000
     22     -12.8288      2.00000
     23     -12.6843      2.00000
     24     -12.4476      2.00000
     25     -12.4371      2.00000
     26     -12.4102      2.00000
     27     -12.2551      2.00000
     28     -12.1109      2.00000
     29     -12.0438      2.00000
     30     -11.9211      2.00000
     31     -11.7617      2.00000
     32     -11.5727      2.00000
     33     -11.4249      2.00000
     34     -10.8711      2.00000
     35     -10.6984      2.00000
     36     -10.5589      2.00000
     37     -10.3702      2.00000
     38     -10.2156      2.00000
     39     -10.1186      2.00000
     40      -9.5748      2.00000
     41      -9.4702      2.00000
     42      -9.4376      2.00000
     43      -8.2745      2.00000
     44      -8.0936      2.00000
     45      -8.0618      2.00000
     46      -7.5010      2.00000
     47      -7.3944      2.00000
     48      -7.3158      2.00000
     49      -6.9621      2.00000
     50      -6.7679      2.00000
     51      -6.6963      2.00000
     52      -6.3470      2.00000
     53      -6.0754      2.00000
     54      -6.0251      2.00000
     55      -5.7820      1.99899
     56      -5.7724      1.99838
     57      -5.7289      1.98883
     58      -5.6358      1.77752
     59      -5.6222      1.69575
     60      -5.6116      1.61979
     61      -5.5776      1.30910
     62      -5.4623      0.21751
     63      -5.1265      0.00000
     64      -4.5932      0.00000
     65      -4.4946      0.00000
     66      -4.2822      0.00000
     67      -4.2091      0.00000
     68      -4.0921      0.00000
     69      -3.9642      0.00000
     70      -3.8346      0.00000
     71      -3.8177      0.00000
     72      -3.6886      0.00000
     73      -3.6116      0.00000
     74      -3.4161      0.00000
     75      -3.3864      0.00000
     76      -3.2962      0.00000
     77      -3.1886      0.00000
     78      -3.0609      0.00000
     79      -2.9638      0.00000
     80      -2.8294      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6368      2.00000
      2     -26.2654      2.00000
      3     -25.8048      2.00000
      4     -24.9360      2.00000
      5     -24.4485      2.00000
      6     -23.6703      2.00000
      7     -22.2863      2.00000
      8     -21.5355      2.00000
      9     -20.9232      2.00000
     10     -20.2598      2.00000
     11     -20.0028      2.00000
     12     -19.9035      2.00000
     13     -18.5367      2.00000
     14     -18.2628      2.00000
     15     -17.8924      2.00000
     16     -17.1242      2.00000
     17     -16.6875      2.00000
     18     -15.9663      2.00000
     19     -14.8713      2.00000
     20     -14.1652      2.00000
     21     -13.6278      2.00000
     22     -12.8044      2.00000
     23     -12.6876      2.00000
     24     -12.6069      2.00000
     25     -12.4222      2.00000
     26     -12.3879      2.00000
     27     -12.2584      2.00000
     28     -12.1957      2.00000
     29     -12.0903      2.00000
     30     -11.9045      2.00000
     31     -11.7856      2.00000
     32     -11.6970      2.00000
     33     -11.4081      2.00000
     34     -10.8968      2.00000
     35     -10.8141      2.00000
     36     -10.5451      2.00000
     37     -10.3830      2.00000
     38     -10.3459      2.00000
     39     -10.1027      2.00000
     40      -9.5952      2.00000
     41      -9.5573      2.00000
     42      -9.4554      2.00000
     43      -8.2872      2.00000
     44      -8.2153      2.00000
     45      -8.0577      2.00000
     46      -7.5132      2.00000
     47      -7.4762      2.00000
     48      -7.3511      2.00000
     49      -6.9792      2.00000
     50      -6.8308      2.00000
     51      -6.7413      2.00000
     52      -6.3632      2.00000
     53      -6.1296      2.00000
     54      -6.0811      2.00000
     55      -5.7901      1.99933
     56      -5.7745      1.99853
     57      -5.7330      1.99054
     58      -5.7039      1.97095
     59      -5.6865      1.94722
     60      -5.6406      1.80223
     61      -5.3573      0.00657
     62      -5.2750      0.00010
     63      -4.9221      0.00000
     64      -4.5691      0.00000
     65      -4.4524      0.00000
     66      -4.4172      0.00000
     67      -4.1552      0.00000
     68      -3.9591      0.00000
     69      -3.7785      0.00000
     70      -3.6690      0.00000
     71      -3.5464      0.00000
     72      -3.5102      0.00000
     73      -3.3990      0.00000
     74      -3.2867      0.00000
     75      -3.1591      0.00000
     76      -3.0188      0.00000
     77      -2.9475      0.00000
     78      -2.8336      0.00000
     79      -2.7366      0.00000
     80      -2.6952      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.6213      2.00000
      2     -26.2507      2.00000
      3     -25.7905      2.00000
      4     -24.9219      2.00000
      5     -24.4345      2.00000
      6     -23.6564      2.00000
      7     -22.2715      2.00000
      8     -21.5208      2.00000
      9     -20.9087      2.00000
     10     -20.2447      2.00000
     11     -19.9928      2.00000
     12     -19.8909      2.00000
     13     -18.5003      2.00000
     14     -18.2266      2.00000
     15     -17.8556      2.00000
     16     -17.0871      2.00000
     17     -16.6479      2.00000
     18     -15.9265      2.00000
     19     -14.8285      2.00000
     20     -14.1245      2.00000
     21     -13.5861      2.00000
     22     -12.8414      2.00000
     23     -12.7648      2.00000
     24     -12.7063      2.00000
     25     -12.4338      2.00000
     26     -12.3914      2.00000
     27     -12.3486      2.00000
     28     -12.2635      2.00000
     29     -12.0574      2.00000
     30     -11.9018      2.00000
     31     -11.8853      2.00000
     32     -11.8029      2.00000
     33     -11.3886      2.00000
     34     -11.0163      2.00000
     35     -10.9024      2.00000
     36     -10.5310      2.00000
     37     -10.5281      2.00000
     38     -10.4125      2.00000
     39     -10.0861      2.00000
     40      -9.7394      2.00000
     41      -9.6147      2.00000
     42      -9.4468      2.00000
     43      -8.4138      2.00000
     44      -8.3111      2.00000
     45      -8.0452      2.00000
     46      -7.6605      2.00000
     47      -7.5409      2.00000
     48      -7.3432      2.00000
     49      -7.0404      2.00000
     50      -6.9868      2.00000
     51      -6.7288      2.00000
     52      -6.3896      2.00000
     53      -6.2824      2.00000
     54      -6.0857      2.00000
     55      -5.9180      2.00000
     56      -5.7919      1.99939
     57      -5.7477      1.99494
     58      -5.7159      1.98135
     59      -5.7077      1.97470
     60      -5.6977      1.96384
     61      -5.3993      0.03362
     62      -5.0063      0.00000
     63      -4.8096      0.00000
     64      -4.5231      0.00000
     65      -4.3731      0.00000
     66      -3.9430      0.00000
     67      -3.8944      0.00000
     68      -3.7236      0.00000
     69      -3.4919      0.00000
     70      -3.1210      0.00000
     71      -3.0891      0.00000
     72      -3.0117      0.00000
     73      -2.7140      0.00000
     74      -2.5927      0.00000
     75      -2.5469      0.00000
     76      -2.5145      0.00000
     77      -2.4021      0.00000
     78      -2.3131      0.00000
     79      -2.2720      0.00000
     80      -2.2123      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  18.547   0.000  -0.001   0.000  -0.003   0.008  -0.000
  0.000   0.000  -4.557   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  -4.554   0.000   0.000   8.905
 -0.003  -0.003   8.910  -0.016   0.000 -19.572   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 -19.565
 total augmentation occupancy for first ion, spin component:            1
  8.775  -3.982   0.359  -1.122   0.000   0.066  -0.209   0.000
 -3.982   1.928  -0.216   0.667   0.000  -0.040   0.127   0.000
  0.359  -0.216   1.345  -0.283   0.000   0.090  -0.047   0.000
 -1.122   0.667  -0.283   2.207   0.000  -0.047   0.235   0.000
  0.000   0.000   0.000   0.000   1.261   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      0.4461: real time      0.4500
    FORLOC:  cpu time      0.0644: real time      0.0649
    FORNL :  cpu time      3.4076: real time      3.4274
    STRESS:  cpu time      4.4375: real time      4.4773
    FORCOR:  cpu time      0.3355: real time      0.3379
    FORHAR:  cpu time      0.1308: real time      0.1317
    MIXING:  cpu time      0.0220: real time      0.0222
    OFIELD:  cpu time      0.0003: real time      0.0010

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

         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      0.0726: real time      0.0733

  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 63231.31778 62711.54502-60925.58036     0.00000  -262.14360    -0.00000
  E(xc)    -468.09312  -466.51173  -452.69953     0.00000    -4.56196     0.00000
  Local  ************************121290.79397    -0.00000  1105.24145     0.00000
  n-local  -163.38551  -169.52356  -223.91764    -0.00036    18.02425    -0.00014
  augment     5.77988     5.92968     6.18705    -0.00000    -0.14871     0.00000
  Kinetic  2094.93422  2069.24028  1762.78125     0.00118    97.87229     0.00050
  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       1.34784     2.61139     4.42310     0.00000    -2.28202     0.00000
  in kB       0.71411     1.38356     2.34344     0.00000    -1.20906     0.00000
  external pressure =        1.48 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
 -----------------------------------------------------------------------------------------------
   0.208E-14 0.765E+01 -.425E+03   -.427E-16 -.858E+01 0.428E+03   0.000E+00 0.909E+00 -.194E+01   0.911E-15 -.972E-04 0.956E-03
   0.452E-13 0.655E+02 -.244E+03   -.162E-14 -.663E+02 0.247E+03   0.000E+00 0.691E+00 -.186E+01   -.953E-15 0.592E-04 0.112E-02
   0.868E-15 0.843E+02 0.171E+03   -.571E-14 -.855E+02 -.167E+03   0.000E+00 0.117E+01 -.319E+01   0.913E-14 -.288E-03 0.918E-03
   0.336E-13 0.491E+02 0.287E+02   -.387E-14 -.504E+02 -.253E+02   0.000E+00 0.116E+01 -.260E+01   0.722E-14 -.115E-03 0.962E-03
   0.310E-14 0.349E+02 -.136E+02   -.571E-14 -.358E+02 0.172E+02   0.000E+00 0.926E+00 -.275E+01   0.115E-13 0.176E-03 0.126E-02
   0.403E-15 0.177E+02 -.157E+03   -.513E-14 -.187E+02 0.161E+03   0.000E+00 0.966E+00 -.270E+01   0.410E-14 -.712E-04 0.120E-02
   0.493E-13 -.195E+02 -.548E+03   0.737E-15 0.185E+02 0.551E+03   0.000E+00 0.983E+00 -.235E+01   -.117E-14 -.365E-03 0.868E-03
   0.362E-15 0.536E+02 -.655E+03   -.582E-14 -.545E+02 0.660E+03   0.000E+00 0.777E+00 -.290E+01   -.135E-14 -.746E-04 0.480E-03
   0.419E-13 0.590E+02 -.381E+03   -.489E-14 -.597E+02 0.384E+03   0.000E+00 0.656E+00 -.206E+01   -.363E-14 0.186E-03 0.123E-02
   -.133E-15 0.903E+02 -.571E+03   -.345E-14 -.914E+02 0.575E+03   0.000E+00 0.906E+00 -.265E+01   0.237E-14 0.230E-03 0.100E-02
   0.410E-13 0.359E+02 0.311E+03   0.989E-15 -.375E+02 -.306E+03   0.000E+00 0.129E+01 -.403E+01   -.376E-14 -.349E-03 0.167E-02
   0.375E-13 -.220E+01 0.202E+03   -.396E-14 0.104E+01 -.198E+03   0.000E+00 0.107E+01 -.326E+01   0.586E-14 0.514E-04 0.127E-02
   0.249E-15 0.125E+02 -.410E+02   0.610E-15 -.139E+02 0.458E+02   0.000E+00 0.169E+01 -.559E+01   0.225E-14 0.408E-04 0.316E-03
   0.786E-14 0.216E+02 -.139E+03   0.165E-14 -.230E+02 0.143E+03   0.000E+00 0.166E+01 -.555E+01   -.386E-15 0.641E-04 0.271E-03
   0.617E-14 0.198E+02 -.108E+03   0.147E-14 -.213E+02 0.113E+03   0.000E+00 0.168E+01 -.552E+01   0.288E-15 0.266E-04 0.265E-03
   0.464E-16 0.167E+02 0.669E+01   0.203E-14 -.183E+02 -.201E+01   0.000E+00 0.174E+01 -.561E+01   0.699E-15 -.419E-04 0.235E-03
   -.488E-16 -.143E+01 -.146E+03   0.108E-14 -.128E+00 0.151E+03   0.000E+00 0.171E+01 -.555E+01   0.279E-15 -.273E-04 0.228E-03
   0.723E-15 0.254E+02 -.169E+03   -.892E-15 -.268E+02 0.175E+03   0.000E+00 0.166E+01 -.562E+01   -.256E-15 0.576E-04 0.202E-03
   0.618E-14 0.679E+01 -.318E+02   0.444E-15 -.836E+01 0.365E+02   0.000E+00 0.173E+01 -.557E+01   0.944E-15 -.375E-04 0.245E-03
   0.123E-15 0.177E+02 -.184E+03   -.886E-15 -.192E+02 0.189E+03   0.000E+00 0.169E+01 -.562E+01   -.412E-15 0.859E-06 -.447E-04
   0.857E-14 0.116E+02 0.476E+02   0.295E-14 -.131E+02 -.426E+02   0.000E+00 0.173E+01 -.569E+01   -.197E-14 -.703E-04 0.428E-03
   0.668E-14 -.469E+01 -.170E+03   -.108E-15 0.315E+01 0.175E+03   0.000E+00 0.170E+01 -.558E+01   0.406E-15 -.102E-03 0.139E-03
   -.319E-15 0.550E+01 -.763E+02   0.266E-15 -.698E+01 0.811E+02   0.000E+00 0.170E+01 -.559E+01   0.752E-15 -.396E-04 0.332E-03
   0.726E-14 0.287E+01 0.152E+02   0.189E-14 -.429E+01 -.104E+02   0.000E+00 0.170E+01 -.563E+01   0.376E-15 0.105E-04 0.346E-03
   0.296E-14 0.915E+01 -.251E+03   0.606E-14 0.279E+01 0.211E+03   0.000E+00 -.117E+02 0.400E+02   0.680E-14 0.268E-03 0.139E-02
   0.735E-13 -.382E+02 0.236E+02   0.677E-14 0.502E+02 -.634E+02   0.000E+00 -.118E+02 0.402E+02   -.576E-14 0.149E-03 0.159E-02
   0.676E-13 0.273E+01 0.539E+03   0.377E-14 0.902E+01 -.580E+03   0.000E+00 -.113E+02 0.409E+02   0.217E-14 -.998E-04 0.102E-02
   0.209E-14 -.468E+02 -.296E+02   0.744E-14 0.584E+02 -.105E+02   0.000E+00 -.112E+02 0.405E+02   -.199E-14 -.113E-03 0.119E-02
   -.112E-14 -.390E+02 -.391E+03   0.628E-14 0.508E+02 0.352E+03   0.000E+00 -.113E+02 0.392E+02   -.212E-14 -.212E-03 0.135E-02
   -.156E-14 -.749E+02 0.317E+03   -.244E-15 0.873E+02 -.358E+03   0.000E+00 -.119E+02 0.413E+02   -.961E-15 0.195E-04 0.138E-02
   0.718E-13 -.106E+03 0.712E+03   -.511E-14 0.119E+03 -.752E+03   0.000E+00 -.119E+02 0.402E+02   0.830E-14 0.301E-03 0.701E-03
   0.746E-15 -.698E+02 0.486E+03   0.206E-14 0.823E+02 -.527E+03   0.000E+00 -.121E+02 0.410E+02   0.103E-13 0.309E-03 0.149E-02
   0.736E-13 -.609E+02 0.810E+03   -.496E-14 0.736E+02 -.852E+03   0.000E+00 -.120E+02 0.405E+02   0.897E-15 0.210E-03 -.295E-03
   -.273E-14 0.331E+02 0.687E+03   -.207E-14 -.219E+02 -.727E+03   0.000E+00 -.107E+02 0.401E+02   0.147E-13 -.587E-03 0.825E-03
   0.642E-13 -.142E+02 0.203E+03   0.247E-14 0.260E+02 -.243E+03   0.000E+00 -.115E+02 0.401E+02   -.124E-13 -.145E-04 0.149E-02
   0.745E-13 -.925E+02 -.210E+03   0.906E-14 0.104E+03 0.170E+03   0.000E+00 -.111E+02 0.403E+02   -.723E-14 -.355E-03 0.127E-02
 -----------------------------------------------------------------------------------------------
   0.724E-12 0.113E+03 -.383E+03   0.355E-14 -.426E-13 -.398E-12   0.000E+00 -.107E+03 0.385E+03   0.459E-13 -.903E-03 0.293E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -8.37345     28.13972         0.000000     -0.202709      0.960820
      2.00932     -5.48840     26.78310         0.000000     -0.216422      0.846023
      0.00000     -7.16239     24.06986         0.000000     -0.195832      0.739734
      2.00932      4.84074     25.42648         0.000000     -0.220438      0.823261
      0.00000     -2.60335     25.42648         0.000000     -0.221522      0.874012
      0.00000      1.95569     26.78310         0.000000     -0.221607      0.920895
      2.00932      3.62969     29.49634         0.000000     -0.236655      0.904304
      0.00000      0.74464     30.85296         0.000000     -0.259006      1.324087
      2.00932     -0.92936     28.13972         0.000000     -0.209896      0.854848
      0.00000     -3.81440     29.49634         0.000000     -0.293567      0.932488
      2.00932     -4.27734     22.71324         0.000000     -0.468757      1.454005
      2.00932      0.28170     24.06986         0.000000     -0.265810      0.967675
      0.00000     -2.91492     26.47353         0.000000      0.104310     -0.932225
      2.00932     -1.24092     29.18677         0.000000      0.062641     -0.767454
      2.00932     -5.79996     27.83015         0.000000      0.032214     -0.886250
      0.00000     -7.47396     25.11691         0.000000     -0.029807     -0.966034
      0.00000     -8.68501     29.18677         0.000000     -0.036457     -0.794863
      0.00000     -4.12597     30.54339         0.000000      0.071250     -0.585229
      2.00932      4.52918     26.47353         0.000000     -0.007958     -0.987870
      0.00000      0.43307     31.90001         0.000000     -0.054091     -0.574202
      2.00932     -4.58891     23.76029         0.000000      0.047460     -0.789614
      2.00932      3.31812     30.54339         0.000000     -0.018651     -0.707420
      0.00000      1.64413     27.83015         0.000000      0.039623     -0.881048
      2.00932     -0.02987     25.11691         0.000000      0.100009     -0.916330
      0.00000     -3.48359     28.38459         0.000000      0.102892      0.176993
      2.00932     -0.59854     27.02797         0.000000      0.050320      0.270123
      2.00932      5.17156     24.31473         0.000000      0.313975     -0.249450
      0.00000     -8.04263     27.02797         0.000000      0.174321      0.249953
      0.00000      1.07546     29.74121         0.000000      0.198261     -0.219787
      0.00000      2.28651     25.67135         0.000000      0.279354     -0.321396
      2.00932      0.61252     22.95811         0.000000      0.298893     -0.570929
      0.00000     -2.27253     24.31473         0.000000      0.197052     -0.287945
      2.00932     -3.94652     21.60149         0.000000      0.474835     -1.169805
      0.00000     -6.83157     22.95811         0.000000      0.334758     -0.229573
      2.00932     -5.15758     25.67135         0.000000      0.089550      0.265758
      2.00932      3.96051     28.38459         0.000000      0.187465      0.272447
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      6.271380      1.867212


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -234.63853798 eV

  energy  without entropy=     -234.57529637  energy(sigma->0) =     -234.60691717
 


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


    POTLOK:  cpu time      0.2962: real time      0.2987


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


 writing wavefunctions
     LOOP+:  cpu time    701.3983: real time    707.4967
    4ORBIT:  cpu time      0.0000: real time      0.0000

 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):      719.694
                            User time (sec):      680.824
                          System time (sec):       38.870
                         Elapsed time (sec):      730.944
  
                   Maximum memory used (kb):      498136.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       599170
                          Major page faults:          397
                 Voluntary context switches:         2982
